Starting phenix.real_space_refine on Thu Mar 14 11:06:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9n_8373/03_2024/5t9n_8373.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9n_8373/03_2024/5t9n_8373.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9n_8373/03_2024/5t9n_8373.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9n_8373/03_2024/5t9n_8373.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9n_8373/03_2024/5t9n_8373.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9n_8373/03_2024/5t9n_8373.pdb" } resolution = 3.8 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= 0.007 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 76496 2.51 5 N 21384 2.21 5 O 22224 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B 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 PHE 4807": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E 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 PHE 4807": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" Residue "I ARG 76": "NH1" <-> "NH2" Residue "I ARG 178": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 426": "NH1" <-> "NH2" Residue "I ARG 553": "NH1" <-> "NH2" Residue "I ARG 1271": "NH1" <-> "NH2" Residue "I ARG 1594": "NH1" <-> "NH2" Residue "I ARG 1607": "NH1" <-> "NH2" Residue "I ARG 1656": "NH1" <-> "NH2" Residue "I ARG 1725": "NH1" <-> "NH2" Residue "I ARG 1743": "NH1" <-> "NH2" Residue "I ARG 1797": "NH1" <-> "NH2" Residue "I ARG 1827": "NH1" <-> "NH2" Residue "I ARG 1996": "NH1" <-> "NH2" Residue "I ARG 2140": "NH1" <-> "NH2" Residue "I ARG 2355": "NH1" <-> "NH2" Residue "I ARG 2452": "NH1" <-> "NH2" Residue "I ARG 3648": "NH1" <-> "NH2" Residue "I ARG 3886": "NH1" <-> "NH2" Residue "I ARG 3904": "NH1" <-> "NH2" Residue "I ARG 3949": "NH1" <-> "NH2" Residue "I ARG 3984": "NH1" <-> "NH2" Residue "I ARG 4042": "NH1" <-> "NH2" Residue "I 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 PHE 4807": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G 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 PHE 4807": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 120756 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: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, '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: 1760 Chain: "E" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, '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: 1760 Chain: "I" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, '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: 1760 Chain: "G" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, '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: 1760 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: "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} 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} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 31970 SG CYS B4958 179.634 202.210 91.439 1.00 82.54 S ATOM 31995 SG CYS B4961 181.045 204.786 93.306 1.00 77.73 S ATOM 61339 SG CYS E4958 202.196 206.909 91.447 1.00 82.71 S ATOM 61364 SG CYS E4961 204.770 205.497 93.315 1.00 77.85 S ATOM 90708 SG CYS I4958 184.319 179.630 91.433 1.00 82.92 S ATOM 90733 SG CYS I4961 181.744 181.041 93.300 1.00 77.96 S ATOM A0FHP SG CYS G4958 206.832 184.324 91.453 1.00 82.86 S ATOM A0FIE SG CYS G4961 205.422 181.746 93.318 1.00 77.94 S Time building chain proxies: 45.71, per 1000 atoms: 0.38 Number of scatterers: 120756 At special positions: 0 Unit cell: (387.795, 387.795, 212.095, 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 22224 8.00 N 21384 7.00 C 76496 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: 32.20 Conformation dependent library (CDL) restraints added in 14.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5101 " pdb="ZN ZN B5101 " - pdb=" ND1 HIS B4983 " pdb="ZN ZN B5101 " - pdb=" NE2 HIS B4978 " pdb="ZN ZN B5101 " - pdb=" SG CYS B4961 " pdb="ZN ZN B5101 " - pdb=" SG CYS B4958 " pdb=" ZN E5101 " pdb="ZN ZN E5101 " - pdb=" ND1 HIS E4983 " pdb="ZN ZN E5101 " - pdb=" NE2 HIS E4978 " pdb="ZN ZN E5101 " - pdb=" SG CYS E4961 " pdb="ZN ZN E5101 " - pdb=" SG CYS E4958 " pdb=" ZN G5101 " pdb="ZN ZN G5101 " - pdb=" ND1 HIS G4983 " pdb="ZN ZN G5101 " - pdb=" NE2 HIS G4978 " pdb="ZN ZN G5101 " - pdb=" SG CYS G4961 " pdb="ZN ZN G5101 " - pdb=" SG CYS G4958 " pdb=" ZN I5101 " pdb="ZN ZN I5101 " - pdb=" ND1 HIS I4983 " pdb="ZN ZN I5101 " - pdb=" NE2 HIS I4978 " pdb="ZN ZN I5101 " - pdb=" SG CYS I4961 " pdb="ZN ZN I5101 " - pdb=" SG CYS I4958 " Number of angles added : 8 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 32360 Finding SS restraints... Secondary structure from input PDB file: 708 helices and 92 sheets defined 60.1% alpha, 7.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 16.69 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.625A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 65 removed outlier: 3.800A pdb=" N GLY F 62 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA F 63 " --> pdb=" O PHE F 59 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN F 65 " --> pdb=" O GLU F 61 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 81 removed outlier: 3.507A pdb=" N VAL F 80 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.626A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 65 removed outlier: 3.800A pdb=" N GLY A 62 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA A 63 " --> pdb=" O PHE A 59 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN A 65 " --> pdb=" O GLU A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 81 removed outlier: 3.506A pdb=" N VAL A 80 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.626A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 65 removed outlier: 3.800A pdb=" N GLY H 62 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA H 63 " --> pdb=" O PHE H 59 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLN H 65 " --> pdb=" O GLU H 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 81 removed outlier: 3.507A pdb=" N VAL H 80 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.626A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 65 removed outlier: 3.800A pdb=" N GLY J 62 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N ALA J 63 " --> pdb=" O PHE J 59 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLN J 65 " --> pdb=" O GLU J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 81 removed outlier: 3.507A pdb=" N VAL J 80 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 82 Processing helix chain 'B' and resid 251 through 255 removed outlier: 3.944A pdb=" N THR B 254 " --> pdb=" O ALA B 251 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 369 removed outlier: 3.671A pdb=" N LEU B 369 " --> pdb=" O LYS B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 396 through 419 removed outlier: 3.753A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N HIS B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN B 412 " --> pdb=" O ALA B 408 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 420 through 422 No H-bonds generated for 'chain 'B' and resid 420 through 422' Processing helix chain 'B' and resid 438 through 450 Processing helix chain 'B' and resid 460 through 481 removed outlier: 3.764A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER B 470 " --> pdb=" O SER B 466 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 494 removed outlier: 3.583A pdb=" N CYS B 490 " --> pdb=" O LEU B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 529 removed outlier: 3.676A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL B 519 " --> pdb=" O TRP B 515 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU B 524 " --> pdb=" O ASN B 520 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) Processing helix chain 'B' and resid 536 through 542 removed outlier: 3.755A pdb=" N SER B 541 " --> pdb=" O ALA B 538 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR B 542 " --> pdb=" O LEU B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.663A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 559 through 571 removed outlier: 3.604A pdb=" N VAL B 567 " --> pdb=" O VAL B 563 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU B 568 " --> pdb=" O LEU B 564 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 580 through 594 removed outlier: 3.582A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER B 585 " --> pdb=" O ASN B 581 " (cutoff:3.500A) Processing helix chain 'B' and resid 597 through 608 removed outlier: 4.042A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 624 removed outlier: 4.116A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 864 through 888 removed outlier: 3.733A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE B 878 " --> pdb=" O LEU B 874 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 934 removed outlier: 3.501A pdb=" N LEU B 922 " --> pdb=" O ARG B 918 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLN B 923 " --> pdb=" O ASN B 919 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) Processing helix chain 'B' and resid 980 through 1001 removed outlier: 3.558A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL B1001 " --> pdb=" O ALA B 997 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1041 removed outlier: 3.694A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) Processing helix chain 'B' and resid 1042 through 1049 Processing helix chain 'B' and resid 1078 through 1082 Processing helix chain 'B' and resid 1575 through 1579 removed outlier: 3.605A pdb=" N MET B1579 " --> pdb=" O SER B1576 " (cutoff:3.500A) Processing helix chain 'B' and resid 1652 through 1657 removed outlier: 3.855A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1674 removed outlier: 4.241A pdb=" N HIS B1665 " --> pdb=" O ARG B1661 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1683 Processing helix chain 'B' and resid 1693 through 1698 removed outlier: 4.188A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) Processing helix chain 'B' and resid 1710 through 1712 No H-bonds generated for 'chain 'B' and resid 1710 through 1712' Processing helix chain 'B' and resid 1713 through 1718 Processing helix chain 'B' and resid 1720 through 1730 removed outlier: 3.715A pdb=" N ARG B1725 " --> pdb=" O GLU B1721 " (cutoff:3.500A) removed outlier: 5.105A 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 1823 removed outlier: 3.664A pdb=" N LEU B1807 " --> pdb=" O PRO B1803 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1838 Processing helix chain 'B' and resid 1840 through 1851 removed outlier: 3.628A pdb=" N MET B1851 " --> pdb=" O THR B1847 " (cutoff:3.500A) 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 1982 removed outlier: 3.982A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ALA B1971 " --> pdb=" O ASP B1967 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU B1979 " --> pdb=" O SER B1975 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU B1980 " --> pdb=" O ARG B1976 " (cutoff:3.500A) Processing helix chain 'B' and resid 1989 through 1994 removed outlier: 3.597A pdb=" N ARG B1994 " --> pdb=" O GLU B1990 " (cutoff:3.500A) Processing helix chain 'B' and resid 1995 through 1998 Processing helix chain 'B' and resid 2001 through 2012 removed outlier: 3.879A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET B2008 " --> pdb=" O GLU B2004 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) Processing helix chain 'B' and resid 2029 through 2042 removed outlier: 3.538A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA B2040 " --> pdb=" O GLN B2036 " (cutoff:3.500A) Processing helix chain 'B' and resid 2094 through 2108 removed outlier: 3.505A pdb=" N HIS B2100 " --> pdb=" O GLU B2096 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2129 removed outlier: 3.962A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG B2126 " --> pdb=" O SER B2122 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) Processing helix chain 'B' and resid 2129 through 2138 removed outlier: 3.890A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2165 removed outlier: 3.802A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU B2165 " --> pdb=" O GLN B2161 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2187 removed outlier: 3.938A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N MET B2178 " --> pdb=" O GLU B2174 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN B2187 " --> pdb=" O GLY B2183 " (cutoff:3.500A) Processing helix chain 'B' and resid 2189 through 2194 removed outlier: 3.636A pdb=" N GLN B2193 " --> pdb=" O LYS B2189 " (cutoff:3.500A) Processing helix chain 'B' and resid 2194 through 2201 removed outlier: 4.348A pdb=" N MET B2198 " --> pdb=" O HIS B2194 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG B2199 " --> pdb=" O PRO B2195 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) Processing helix chain 'B' and resid 2202 through 2216 removed outlier: 3.597A pdb=" N VAL B2207 " --> pdb=" O MET B2203 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET B2208 " --> pdb=" O HIS B2204 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2228 through 2242 removed outlier: 3.529A pdb=" N CYS B2233 " --> pdb=" O VAL B2229 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS B2237 " --> pdb=" O CYS B2233 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2252 removed outlier: 3.718A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) Processing helix chain 'B' and resid 2253 through 2262 removed outlier: 3.518A pdb=" N GLU B2259 " --> pdb=" O SER B2255 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY B2262 " --> pdb=" O LEU B2258 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2279 removed outlier: 3.862A pdb=" N ALA B2276 " --> pdb=" O PRO B2272 " (cutoff:3.500A) Processing helix chain 'B' and resid 2294 through 2306 removed outlier: 3.507A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2315 removed outlier: 3.954A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) Processing helix chain 'B' and resid 2326 through 2331 Processing helix chain 'B' and resid 2335 through 2339 removed outlier: 3.711A pdb=" N ALA B2338 " --> pdb=" O LEU B2335 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2358 removed outlier: 4.036A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) Processing helix chain 'B' and resid 2360 through 2364 Processing helix chain 'B' and resid 2375 through 2389 removed outlier: 3.744A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Processing helix chain 'B' and resid 2390 through 2393 removed outlier: 3.911A 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: 3.540A pdb=" N MET B2423 " --> pdb=" O GLY B2419 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) Processing helix chain 'B' and resid 2450 through 2461 removed outlier: 3.667A pdb=" N ARG B2454 " --> pdb=" O ALA B2450 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER B2459 " --> pdb=" O ALA B2455 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL B2461 " --> pdb=" O LEU B2457 " (cutoff:3.500A) Processing helix chain 'B' and resid 2465 through 2471 removed outlier: 3.789A pdb=" N ILE B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) Processing helix chain 'B' and resid 2516 through 2522 Processing helix chain 'B' and resid 2525 through 2532 removed outlier: 3.827A pdb=" N UNK B2532 " --> pdb=" O UNK B2528 " (cutoff:3.500A) Processing helix chain 'B' and resid 2542 through 2547 removed outlier: 3.741A pdb=" N UNK B2546 " --> pdb=" O UNK B2542 " (cutoff:3.500A) Processing helix chain 'B' and resid 2552 through 2557 Processing helix chain 'B' and resid 2567 through 2581 Processing helix chain 'B' and resid 2587 through 2602 removed outlier: 3.649A pdb=" N UNK B2597 " --> pdb=" O UNK B2593 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N UNK B2598 " --> pdb=" O UNK B2594 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N UNK B2602 " --> pdb=" O UNK B2598 " (cutoff:3.500A) Processing helix chain 'B' and resid 2610 through 2618 removed outlier: 3.679A pdb=" N UNK B2617 " --> pdb=" O UNK B2613 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N UNK B2618 " --> pdb=" O UNK B2614 " (cutoff:3.500A) Processing helix chain 'B' and resid 2626 through 2640 removed outlier: 3.920A pdb=" N UNK B2630 " --> pdb=" O UNK B2626 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N UNK B2631 " --> pdb=" O UNK B2627 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N UNK B2634 " --> pdb=" O UNK B2630 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N UNK B2635 " --> pdb=" O UNK B2631 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N UNK B2639 " --> pdb=" O UNK B2635 " (cutoff:3.500A) Processing helix chain 'B' and resid 2641 through 2643 No H-bonds generated for 'chain 'B' and resid 2641 through 2643' Processing helix chain 'B' and resid 2650 through 2666 Processing helix chain 'B' and resid 2741 through 2745 removed outlier: 3.959A pdb=" N ASN B2744 " --> pdb=" O GLU B2741 " (cutoff:3.500A) Processing helix chain 'B' and resid 2748 through 2773 removed outlier: 3.943A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP B2769 " --> pdb=" O LYS B2765 " (cutoff:3.500A) Processing helix chain 'B' and resid 2793 through 2797 removed outlier: 3.696A pdb=" N PHE B2797 " --> pdb=" O TYR B2794 " (cutoff:3.500A) Processing helix chain 'B' and resid 2800 through 2804 removed outlier: 3.596A pdb=" N ILE B2804 " --> pdb=" O ASP B2801 " (cutoff:3.500A) Processing helix chain 'B' and resid 2809 through 2820 removed outlier: 3.779A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2895 removed outlier: 4.200A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU B2876 " --> pdb=" O GLN B2872 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) Processing helix chain 'B' and resid 2907 through 2911 Processing helix chain 'B' and resid 2914 through 2919 removed outlier: 3.705A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) Processing helix chain 'B' and resid 2920 through 2932 Processing helix chain 'B' and resid 2950 through 2966 removed outlier: 4.364A pdb=" N UNK B2956 " --> pdb=" O UNK B2952 " (cutoff:3.500A) Processing helix chain 'B' and resid 2966 through 2976 Processing helix chain 'B' and resid 2999 through 3015 removed outlier: 3.532A pdb=" N UNK B3003 " --> pdb=" O UNK B2999 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N UNK B3004 " --> pdb=" O UNK B3000 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N UNK B3006 " --> pdb=" O UNK B3002 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N UNK B3009 " --> pdb=" O UNK B3005 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N UNK B3010 " --> pdb=" O UNK B3006 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N UNK B3013 " --> pdb=" O UNK B3009 " (cutoff:3.500A) Processing helix chain 'B' and resid 3017 through 3022 Processing helix chain 'B' and resid 3025 through 3040 removed outlier: 3.513A pdb=" N UNK B3031 " --> pdb=" O UNK B3027 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N UNK B3032 " --> pdb=" O UNK B3028 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N UNK B3040 " --> pdb=" O UNK B3036 " (cutoff:3.500A) Processing helix chain 'B' and resid 3052 through 3063 removed outlier: 4.244A pdb=" N UNK B3056 " --> pdb=" O UNK B3052 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N UNK B3057 " --> pdb=" O UNK B3053 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N UNK B3061 " --> pdb=" O UNK B3057 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N UNK B3062 " --> pdb=" O UNK B3058 " (cutoff:3.500A) Processing helix chain 'B' and resid 3141 through 3146 Processing helix chain 'B' and resid 3146 through 3161 removed outlier: 4.075A pdb=" N UNK B3154 " --> pdb=" O UNK B3150 " (cutoff:3.500A) Processing helix chain 'B' and resid 3175 through 3187 removed outlier: 3.738A pdb=" N UNK B3182 " --> pdb=" O UNK B3178 " (cutoff:3.500A) Processing helix chain 'B' and resid 3198 through 3212 removed outlier: 3.620A pdb=" N UNK B3205 " --> pdb=" O UNK B3201 " (cutoff:3.500A) Processing helix chain 'B' and resid 3224 through 3230 removed outlier: 3.964A pdb=" N UNK B3228 " --> pdb=" O UNK B3224 " (cutoff:3.500A) Processing helix chain 'B' and resid 3248 through 3254 removed outlier: 3.568A pdb=" N UNK B3252 " --> pdb=" O UNK B3248 " (cutoff:3.500A) Processing helix chain 'B' and resid 3271 through 3280 Processing helix chain 'B' and resid 3280 through 3285 removed outlier: 4.106A pdb=" N UNK B3284 " --> pdb=" O UNK B3280 " (cutoff:3.500A) Processing helix chain 'B' and resid 3301 through 3304 Processing helix chain 'B' and resid 3305 through 3310 Processing helix chain 'B' and resid 3316 through 3321 removed outlier: 3.503A pdb=" N UNK B3321 " --> pdb=" O UNK B3317 " (cutoff:3.500A) Processing helix chain 'B' and resid 3321 through 3330 removed outlier: 3.644A pdb=" N UNK B3325 " --> pdb=" O UNK B3321 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N UNK B3330 " --> pdb=" O UNK B3326 " (cutoff:3.500A) Processing helix chain 'B' and resid 3331 through 3333 No H-bonds generated for 'chain 'B' and resid 3331 through 3333' Processing helix chain 'B' and resid 3344 through 3349 removed outlier: 3.546A pdb=" N UNK B3348 " --> pdb=" O UNK B3344 " (cutoff:3.500A) Processing helix chain 'B' and resid 3361 through 3388 removed outlier: 3.516A pdb=" N UNK B3382 " --> pdb=" O UNK B3378 " (cutoff:3.500A) Processing helix chain 'B' and resid 3399 through 3409 removed outlier: 3.560A pdb=" N UNK B3403 " --> pdb=" O UNK B3399 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N UNK B3404 " --> pdb=" O UNK B3400 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N UNK B3405 " --> pdb=" O UNK B3401 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N UNK B3407 " --> pdb=" O UNK B3403 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N UNK B3409 " --> pdb=" O UNK B3405 " (cutoff:3.500A) Processing helix chain 'B' and resid 3410 through 3425 removed outlier: 4.045A pdb=" N UNK B3416 " --> pdb=" O UNK B3412 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N UNK B3417 " --> pdb=" O UNK B3413 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N UNK B3420 " --> pdb=" O UNK B3416 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N UNK B3424 " --> pdb=" O UNK B3420 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N UNK B3425 " --> pdb=" O UNK B3421 " (cutoff:3.500A) Processing helix chain 'B' and resid 3425 through 3430 Processing helix chain 'B' and resid 3437 through 3443 Processing helix chain 'B' and resid 3445 through 3450 Processing helix chain 'B' and resid 3457 through 3460 Processing helix chain 'B' and resid 3461 through 3468 Processing helix chain 'B' and resid 3518 through 3521 Processing helix chain 'B' and resid 3522 through 3529 removed outlier: 3.789A pdb=" N UNK B3529 " --> pdb=" O UNK B3525 " (cutoff:3.500A) Processing helix chain 'B' and resid 3541 through 3547 removed outlier: 3.668A pdb=" N UNK B3547 " --> pdb=" O UNK B3543 " (cutoff:3.500A) Processing helix chain 'B' and resid 3551 through 3560 Processing helix chain 'B' and resid 3574 through 3582 removed outlier: 4.520A pdb=" N UNK B3580 " --> pdb=" O UNK B3576 " (cutoff:3.500A) Processing helix chain 'B' and resid 3589 through 3608 removed outlier: 3.882A pdb=" N UNK B3595 " --> pdb=" O UNK B3591 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N UNK B3600 " --> pdb=" O UNK B3596 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N UNK B3601 " --> pdb=" O UNK B3597 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3656 removed outlier: 3.545A pdb=" N ASN B3651 " --> pdb=" O HIS B3647 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET B3652 " --> pdb=" O ARG B3648 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU B3655 " --> pdb=" O ASN B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3657 through 3661 Processing helix chain 'B' and resid 3670 through 3680 removed outlier: 3.805A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) Processing helix chain 'B' and resid 3681 through 3683 No H-bonds generated for 'chain 'B' and resid 3681 through 3683' Processing helix chain 'B' and resid 3696 through 3711 removed outlier: 3.530A pdb=" N LEU B3701 " --> pdb=" O PRO B3697 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3738 removed outlier: 3.549A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS B3734 " --> pdb=" O ALA B3730 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3762 removed outlier: 3.590A pdb=" N LYS B3760 " --> pdb=" O LYS B3756 " (cutoff:3.500A) Processing helix chain 'B' and resid 3762 through 3770 removed outlier: 3.966A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) Processing helix chain 'B' and resid 3771 through 3776 removed outlier: 3.644A pdb=" N ALA B3775 " --> pdb=" O HIS B3771 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3805 removed outlier: 4.126A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU B3805 " --> pdb=" O GLY B3801 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 removed outlier: 3.547A pdb=" N TYR B3819 " --> pdb=" O LYS B3815 " (cutoff:3.500A) Processing helix chain 'B' and resid 3828 through 3838 Processing helix chain 'B' and resid 3843 through 3854 removed outlier: 3.815A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) Processing helix chain 'B' and resid 3880 through 3892 removed outlier: 3.615A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3899 through 3905 removed outlier: 3.529A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3938 removed outlier: 3.670A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL B3920 " --> pdb=" O ILE B3916 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3968 removed outlier: 3.630A pdb=" N PHE B3951 " --> pdb=" O GLY B3947 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU B3967 " --> pdb=" O ASN B3963 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3982 removed outlier: 3.508A pdb=" N SER B3979 " --> pdb=" O GLY B3975 " (cutoff:3.500A) Processing helix chain 'B' and resid 3985 through 3996 removed outlier: 3.644A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.909A 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 4032 removed outlier: 3.527A pdb=" N GLU B4015 " --> pdb=" O GLU B4011 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LYS B4021 " --> pdb=" O LEU B4017 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4040 through 4051 removed outlier: 3.590A pdb=" N VAL B4045 " --> pdb=" O ALA B4041 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) Processing helix chain 'B' and resid 4051 through 4072 removed outlier: 3.572A pdb=" N GLU B4056 " --> pdb=" O SER B4052 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N MET B4057 " --> pdb=" O SER B4053 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU B4066 " --> pdb=" O PHE B4062 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4079 removed outlier: 3.542A pdb=" N GLN B4078 " --> pdb=" O SER B4074 " (cutoff:3.500A) Processing helix chain 'B' and resid 4090 through 4100 removed outlier: 3.651A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4115 Processing helix chain 'B' and resid 4124 through 4132 removed outlier: 4.147A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) Processing helix chain 'B' and resid 4136 through 4154 removed outlier: 3.554A pdb=" N GLU B4152 " --> pdb=" O THR B4148 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4167 removed outlier: 3.502A pdb=" N ASN B4162 " --> pdb=" O PRO B4158 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) Processing helix chain 'B' and resid 4167 through 4174 removed outlier: 3.729A pdb=" N LEU B4171 " --> pdb=" O ALA B4167 " (cutoff:3.500A) Processing helix chain 'B' and resid 4200 through 4206 Processing helix chain 'B' and resid 4207 through 4222 removed outlier: 3.555A pdb=" N GLU B4212 " --> pdb=" O PRO B4208 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) Processing helix chain 'B' and resid 4228 through 4249 removed outlier: 3.737A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP B4240 " --> pdb=" O SER B4236 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE B4242 " --> pdb=" O CYS B4238 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) Processing helix chain 'B' and resid 4543 through 4558 removed outlier: 3.678A pdb=" N GLN B4547 " --> pdb=" O GLU B4543 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL B4549 " --> pdb=" O GLU B4545 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) Processing helix chain 'B' and resid 4558 through 4576 removed outlier: 3.732A pdb=" N LEU B4562 " --> pdb=" O ASN B4558 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASN B4574 " --> pdb=" O ALA B4570 " (cutoff:3.500A) Processing helix chain 'B' and resid 4643 through 4665 removed outlier: 3.795A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N CYS B4657 " --> pdb=" O VAL B4653 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) Processing helix chain 'B' and resid 4667 through 4683 removed outlier: 3.533A pdb=" N ARG B4673 " --> pdb=" O VAL B4669 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU B4676 " --> pdb=" O LYS B4672 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4701 removed outlier: 3.611A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) Processing helix chain 'B' and resid 4702 through 4705 removed outlier: 3.572A pdb=" N VAL B4705 " --> pdb=" O ASP B4702 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4702 through 4705' Processing helix chain 'B' and resid 4720 through 4728 removed outlier: 3.951A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 4.213A 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 4745 through 4753 removed outlier: 5.025A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4786 Processing helix chain 'B' and resid 4786 through 4801 removed outlier: 3.512A pdb=" N LEU B4790 " --> pdb=" O ASP B4786 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N MET B4796 " --> pdb=" O LEU B4792 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL B4797 " --> pdb=" O GLY B4793 " (cutoff:3.500A) removed outlier: 3.653A 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 4816 removed outlier: 3.877A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4810 through 4816' Processing helix chain 'B' and resid 4817 through 4819 No H-bonds generated for 'chain 'B' and resid 4817 through 4819' Processing helix chain 'B' and resid 4820 through 4833 removed outlier: 3.562A pdb=" N ARG B4824 " --> pdb=" O VAL B4820 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR B4825 " --> pdb=" O LYS B4821 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE B4826 " --> pdb=" O THR B4822 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N SER B4829 " --> pdb=" O THR B4825 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.163A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLY B4842 " --> pdb=" O VAL B4838 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL B4846 " --> pdb=" O GLY B4842 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4859 through 4863 removed outlier: 3.578A pdb=" N PHE B4862 " --> pdb=" O PHE B4859 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N TYR B4863 " --> pdb=" O ARG B4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4859 through 4863' Processing helix chain 'B' and resid 4878 through 4894 removed outlier: 4.057A pdb=" N CYS B4882 " --> pdb=" O ASP B4878 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLY B4894 " --> pdb=" O GLY B4890 " (cutoff:3.500A) Processing helix chain 'B' and resid 4909 through 4925 removed outlier: 3.549A pdb=" N VAL B4914 " --> pdb=" O GLU B4910 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ILE B4925 " --> pdb=" O PHE B4921 " (cutoff:3.500A) Processing helix chain 'B' and resid 4926 through 4957 removed outlier: 3.618A pdb=" N ALA B4930 " --> pdb=" O VAL B4926 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE B4932 " --> pdb=" O LEU B4928 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU B4943 " --> pdb=" O ALA B4939 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ARG B4944 " --> pdb=" O PHE B4940 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ASP B4945 " --> pdb=" O GLY B4941 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN B4946 " --> pdb=" O GLU B4942 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N MET B4954 " --> pdb=" O VAL B4950 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU B4955 " --> pdb=" O LYS B4951 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS B4957 " --> pdb=" O ASP B4953 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4969 removed outlier: 4.288A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP B4969 " --> pdb=" O SER B4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4964 through 4969' Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4986 through 4997 removed outlier: 3.581A pdb=" N ILE B4996 " --> pdb=" O LEU B4992 " (cutoff:3.500A) Processing helix chain 'B' and resid 5006 through 5017 removed outlier: 3.599A pdb=" N MET B5013 " --> pdb=" O TYR B5009 " (cutoff:3.500A) Processing helix chain 'E' and resid 74 through 82 Processing helix chain 'E' and resid 251 through 255 removed outlier: 3.944A pdb=" N THR E 254 " --> pdb=" O ALA E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 369 removed outlier: 3.672A pdb=" N LEU E 369 " --> pdb=" O LYS E 365 " (cutoff:3.500A) Processing helix chain 'E' and resid 396 through 419 removed outlier: 3.752A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N HIS E 405 " --> pdb=" O ALA E 401 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN E 412 " --> pdb=" O ALA E 408 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) Processing helix chain 'E' and resid 420 through 422 No H-bonds generated for 'chain 'E' and resid 420 through 422' Processing helix chain 'E' and resid 438 through 450 Processing helix chain 'E' and resid 460 through 481 removed outlier: 3.763A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER E 470 " --> pdb=" O SER E 466 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) Processing helix chain 'E' and resid 484 through 494 removed outlier: 3.584A pdb=" N CYS E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 514 through 529 removed outlier: 3.675A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL E 519 " --> pdb=" O TRP E 515 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU E 524 " --> pdb=" O ASN E 520 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 536 through 542 removed outlier: 3.755A pdb=" N SER E 541 " --> pdb=" O ALA E 538 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N THR E 542 " --> pdb=" O LEU E 539 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.663A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 559 through 571 removed outlier: 3.500A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL E 567 " --> pdb=" O VAL E 563 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU E 568 " --> pdb=" O LEU E 564 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 580 through 594 removed outlier: 3.582A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER E 585 " --> pdb=" O ASN E 581 " (cutoff:3.500A) Processing helix chain 'E' and resid 597 through 608 removed outlier: 4.041A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 624 removed outlier: 4.115A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) Processing helix chain 'E' and resid 864 through 888 removed outlier: 3.732A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE E 878 " --> pdb=" O LEU E 874 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 934 removed outlier: 3.502A pdb=" N LEU E 922 " --> pdb=" O ARG E 918 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLN E 923 " --> pdb=" O ASN E 919 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) Processing helix chain 'E' and resid 980 through 1001 removed outlier: 3.557A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL E1001 " --> pdb=" O ALA E 997 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1041 removed outlier: 3.696A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) Processing helix chain 'E' and resid 1042 through 1049 Processing helix chain 'E' and resid 1078 through 1082 Processing helix chain 'E' and resid 1575 through 1579 removed outlier: 3.605A pdb=" N MET E1579 " --> pdb=" O SER E1576 " (cutoff:3.500A) Processing helix chain 'E' and resid 1652 through 1657 removed outlier: 3.854A pdb=" N LEU E1657 " --> pdb=" O LEU E1653 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1674 removed outlier: 4.242A pdb=" N HIS E1665 " --> pdb=" O ARG E1661 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1683 Processing helix chain 'E' and resid 1693 through 1698 removed outlier: 4.188A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) Processing helix chain 'E' and resid 1710 through 1712 No H-bonds generated for 'chain 'E' and resid 1710 through 1712' Processing helix chain 'E' and resid 1713 through 1718 Processing helix chain 'E' and resid 1720 through 1730 removed outlier: 3.715A pdb=" N ARG E1725 " --> pdb=" O GLU E1721 " (cutoff:3.500A) removed outlier: 5.103A 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 1823 removed outlier: 3.664A pdb=" N LEU E1807 " --> pdb=" O PRO E1803 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1838 Processing helix chain 'E' and resid 1840 through 1851 removed outlier: 3.627A pdb=" N MET E1851 " --> pdb=" O THR E1847 " (cutoff:3.500A) 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 1982 removed outlier: 3.981A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA E1971 " --> pdb=" O ASP E1967 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU E1979 " --> pdb=" O SER E1975 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU E1980 " --> pdb=" O ARG E1976 " (cutoff:3.500A) Processing helix chain 'E' and resid 1989 through 1994 removed outlier: 3.597A pdb=" N ARG E1994 " --> pdb=" O GLU E1990 " (cutoff:3.500A) Processing helix chain 'E' and resid 1995 through 1998 Processing helix chain 'E' and resid 2001 through 2012 removed outlier: 3.879A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET E2008 " --> pdb=" O GLU E2004 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) Processing helix chain 'E' and resid 2029 through 2042 removed outlier: 3.538A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA E2040 " --> pdb=" O GLN E2036 " (cutoff:3.500A) Processing helix chain 'E' and resid 2094 through 2108 removed outlier: 3.505A pdb=" N HIS E2100 " --> pdb=" O GLU E2096 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2129 removed outlier: 3.963A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG E2126 " --> pdb=" O SER E2122 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) Processing helix chain 'E' and resid 2129 through 2138 removed outlier: 3.890A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2165 removed outlier: 3.803A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER E2154 " --> pdb=" O GLU E2150 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU E2165 " --> pdb=" O GLN E2161 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2187 removed outlier: 3.938A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N MET E2178 " --> pdb=" O GLU E2174 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASN E2187 " --> pdb=" O GLY E2183 " (cutoff:3.500A) Processing helix chain 'E' and resid 2189 through 2194 removed outlier: 3.636A pdb=" N GLN E2193 " --> pdb=" O LYS E2189 " (cutoff:3.500A) Processing helix chain 'E' and resid 2194 through 2201 removed outlier: 4.349A pdb=" N MET E2198 " --> pdb=" O HIS E2194 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG E2199 " --> pdb=" O PRO E2195 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) Processing helix chain 'E' and resid 2202 through 2216 removed outlier: 3.597A pdb=" N VAL E2207 " --> pdb=" O MET E2203 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET E2208 " --> pdb=" O HIS E2204 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2228 through 2242 removed outlier: 3.528A pdb=" N CYS E2233 " --> pdb=" O VAL E2229 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS E2237 " --> pdb=" O CYS E2233 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) Processing helix chain 'E' and resid 2245 through 2252 removed outlier: 3.718A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) Processing helix chain 'E' and resid 2253 through 2262 removed outlier: 3.517A pdb=" N GLU E2259 " --> pdb=" O SER E2255 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY E2262 " --> pdb=" O LEU E2258 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2279 removed outlier: 3.862A pdb=" N ALA E2276 " --> pdb=" O PRO E2272 " (cutoff:3.500A) Processing helix chain 'E' and resid 2294 through 2306 removed outlier: 3.508A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2315 removed outlier: 3.955A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) Processing helix chain 'E' and resid 2326 through 2331 Processing helix chain 'E' and resid 2335 through 2339 removed outlier: 3.710A pdb=" N ALA E2338 " --> pdb=" O LEU E2335 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2358 removed outlier: 4.036A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) Processing helix chain 'E' and resid 2360 through 2364 Processing helix chain 'E' and resid 2375 through 2389 removed outlier: 3.744A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Processing helix chain 'E' and resid 2390 through 2393 removed outlier: 3.912A 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: 3.539A pdb=" N MET E2423 " --> pdb=" O GLY E2419 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) Processing helix chain 'E' and resid 2450 through 2461 removed outlier: 3.667A pdb=" N ARG E2454 " --> pdb=" O ALA E2450 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER E2459 " --> pdb=" O ALA E2455 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL E2461 " --> pdb=" O LEU E2457 " (cutoff:3.500A) Processing helix chain 'E' and resid 2465 through 2471 removed outlier: 3.790A pdb=" N ILE E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) Processing helix chain 'E' and resid 2516 through 2522 Processing helix chain 'E' and resid 2525 through 2532 removed outlier: 3.828A pdb=" N UNK E2532 " --> pdb=" O UNK E2528 " (cutoff:3.500A) Processing helix chain 'E' and resid 2542 through 2547 removed outlier: 3.740A pdb=" N UNK E2546 " --> pdb=" O UNK E2542 " (cutoff:3.500A) Processing helix chain 'E' and resid 2552 through 2557 Processing helix chain 'E' and resid 2567 through 2581 Processing helix chain 'E' and resid 2587 through 2602 removed outlier: 3.648A pdb=" N UNK E2597 " --> pdb=" O UNK E2593 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N UNK E2598 " --> pdb=" O UNK E2594 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N UNK E2602 " --> pdb=" O UNK E2598 " (cutoff:3.500A) Processing helix chain 'E' and resid 2610 through 2618 removed outlier: 3.680A pdb=" N UNK E2617 " --> pdb=" O UNK E2613 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N UNK E2618 " --> pdb=" O UNK E2614 " (cutoff:3.500A) Processing helix chain 'E' and resid 2626 through 2640 removed outlier: 3.921A pdb=" N UNK E2630 " --> pdb=" O UNK E2626 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N UNK E2631 " --> pdb=" O UNK E2627 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N UNK E2634 " --> pdb=" O UNK E2630 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N UNK E2635 " --> pdb=" O UNK E2631 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N UNK E2639 " --> pdb=" O UNK E2635 " (cutoff:3.500A) Processing helix chain 'E' and resid 2641 through 2643 No H-bonds generated for 'chain 'E' and resid 2641 through 2643' Processing helix chain 'E' and resid 2650 through 2666 Processing helix chain 'E' and resid 2741 through 2745 removed outlier: 3.959A pdb=" N ASN E2744 " --> pdb=" O GLU E2741 " (cutoff:3.500A) Processing helix chain 'E' and resid 2748 through 2773 removed outlier: 3.943A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP E2769 " --> pdb=" O LYS E2765 " (cutoff:3.500A) Processing helix chain 'E' and resid 2793 through 2797 removed outlier: 3.696A pdb=" N PHE E2797 " --> pdb=" O TYR E2794 " (cutoff:3.500A) Processing helix chain 'E' and resid 2800 through 2804 removed outlier: 3.596A pdb=" N ILE E2804 " --> pdb=" O ASP E2801 " (cutoff:3.500A) Processing helix chain 'E' and resid 2809 through 2820 removed outlier: 3.779A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2895 removed outlier: 4.201A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLU E2876 " --> pdb=" O GLN E2872 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) Processing helix chain 'E' and resid 2907 through 2911 Processing helix chain 'E' and resid 2914 through 2919 removed outlier: 3.704A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) Processing helix chain 'E' and resid 2920 through 2932 Processing helix chain 'E' and resid 2950 through 2966 removed outlier: 4.364A pdb=" N UNK E2956 " --> pdb=" O UNK E2952 " (cutoff:3.500A) Processing helix chain 'E' and resid 2966 through 2976 Processing helix chain 'E' and resid 2999 through 3015 removed outlier: 3.533A pdb=" N UNK E3003 " --> pdb=" O UNK E2999 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N UNK E3004 " --> pdb=" O UNK E3000 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N UNK E3006 " --> pdb=" O UNK E3002 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N UNK E3009 " --> pdb=" O UNK E3005 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N UNK E3010 " --> pdb=" O UNK E3006 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N UNK E3013 " --> pdb=" O UNK E3009 " (cutoff:3.500A) Processing helix chain 'E' and resid 3017 through 3022 Processing helix chain 'E' and resid 3025 through 3040 removed outlier: 3.512A pdb=" N UNK E3031 " --> pdb=" O UNK E3027 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N UNK E3032 " --> pdb=" O UNK E3028 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N UNK E3040 " --> pdb=" O UNK E3036 " (cutoff:3.500A) Processing helix chain 'E' and resid 3052 through 3063 removed outlier: 4.242A pdb=" N UNK E3056 " --> pdb=" O UNK E3052 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N UNK E3057 " --> pdb=" O UNK E3053 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N UNK E3061 " --> pdb=" O UNK E3057 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N UNK E3062 " --> pdb=" O UNK E3058 " (cutoff:3.500A) Processing helix chain 'E' and resid 3141 through 3146 Processing helix chain 'E' and resid 3146 through 3161 removed outlier: 4.074A pdb=" N UNK E3154 " --> pdb=" O UNK E3150 " (cutoff:3.500A) Processing helix chain 'E' and resid 3175 through 3187 removed outlier: 3.737A pdb=" N UNK E3182 " --> pdb=" O UNK E3178 " (cutoff:3.500A) Processing helix chain 'E' and resid 3198 through 3212 removed outlier: 3.622A pdb=" N UNK E3205 " --> pdb=" O UNK E3201 " (cutoff:3.500A) Processing helix chain 'E' and resid 3224 through 3230 removed outlier: 3.965A pdb=" N UNK E3228 " --> pdb=" O UNK E3224 " (cutoff:3.500A) Processing helix chain 'E' and resid 3248 through 3254 removed outlier: 3.568A pdb=" N UNK E3252 " --> pdb=" O UNK E3248 " (cutoff:3.500A) Processing helix chain 'E' and resid 3271 through 3280 Processing helix chain 'E' and resid 3280 through 3285 removed outlier: 4.104A pdb=" N UNK E3284 " --> pdb=" O UNK E3280 " (cutoff:3.500A) Processing helix chain 'E' and resid 3301 through 3304 Processing helix chain 'E' and resid 3305 through 3310 Processing helix chain 'E' and resid 3316 through 3321 removed outlier: 3.504A pdb=" N UNK E3321 " --> pdb=" O UNK E3317 " (cutoff:3.500A) Processing helix chain 'E' and resid 3321 through 3330 removed outlier: 3.644A pdb=" N UNK E3325 " --> pdb=" O UNK E3321 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N UNK E3330 " --> pdb=" O UNK E3326 " (cutoff:3.500A) Processing helix chain 'E' and resid 3331 through 3333 No H-bonds generated for 'chain 'E' and resid 3331 through 3333' Processing helix chain 'E' and resid 3344 through 3349 removed outlier: 3.548A pdb=" N UNK E3348 " --> pdb=" O UNK E3344 " (cutoff:3.500A) Processing helix chain 'E' and resid 3361 through 3388 removed outlier: 3.515A pdb=" N UNK E3382 " --> pdb=" O UNK E3378 " (cutoff:3.500A) Processing helix chain 'E' and resid 3399 through 3409 removed outlier: 3.561A pdb=" N UNK E3403 " --> pdb=" O UNK E3399 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N UNK E3404 " --> pdb=" O UNK E3400 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N UNK E3405 " --> pdb=" O UNK E3401 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N UNK E3407 " --> pdb=" O UNK E3403 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N UNK E3409 " --> pdb=" O UNK E3405 " (cutoff:3.500A) Processing helix chain 'E' and resid 3410 through 3425 removed outlier: 4.045A pdb=" N UNK E3416 " --> pdb=" O UNK E3412 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N UNK E3417 " --> pdb=" O UNK E3413 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N UNK E3420 " --> pdb=" O UNK E3416 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N UNK E3424 " --> pdb=" O UNK E3420 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N UNK E3425 " --> pdb=" O UNK E3421 " (cutoff:3.500A) Processing helix chain 'E' and resid 3425 through 3430 Processing helix chain 'E' and resid 3437 through 3443 Processing helix chain 'E' and resid 3445 through 3450 Processing helix chain 'E' and resid 3457 through 3460 Processing helix chain 'E' and resid 3461 through 3468 Processing helix chain 'E' and resid 3518 through 3521 Processing helix chain 'E' and resid 3522 through 3529 removed outlier: 3.787A pdb=" N UNK E3529 " --> pdb=" O UNK E3525 " (cutoff:3.500A) Processing helix chain 'E' and resid 3541 through 3547 removed outlier: 3.668A pdb=" N UNK E3547 " --> pdb=" O UNK E3543 " (cutoff:3.500A) Processing helix chain 'E' and resid 3551 through 3560 Processing helix chain 'E' and resid 3574 through 3582 removed outlier: 4.519A pdb=" N UNK E3580 " --> pdb=" O UNK E3576 " (cutoff:3.500A) Processing helix chain 'E' and resid 3589 through 3608 removed outlier: 3.882A pdb=" N UNK E3595 " --> pdb=" O UNK E3591 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N UNK E3600 " --> pdb=" O UNK E3596 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N UNK E3601 " --> pdb=" O UNK E3597 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3656 removed outlier: 3.545A pdb=" N ASN E3651 " --> pdb=" O HIS E3647 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET E3652 " --> pdb=" O ARG E3648 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU E3655 " --> pdb=" O ASN E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3657 through 3661 Processing helix chain 'E' and resid 3670 through 3680 removed outlier: 3.804A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA E3680 " --> pdb=" O ASP E3676 " (cutoff:3.500A) Processing helix chain 'E' and resid 3681 through 3683 No H-bonds generated for 'chain 'E' and resid 3681 through 3683' Processing helix chain 'E' and resid 3696 through 3711 removed outlier: 3.531A pdb=" N LEU E3701 " --> pdb=" O PRO E3697 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3738 removed outlier: 3.550A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS E3734 " --> pdb=" O ALA E3730 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3762 removed outlier: 3.590A pdb=" N LYS E3760 " --> pdb=" O LYS E3756 " (cutoff:3.500A) Processing helix chain 'E' and resid 3762 through 3770 removed outlier: 3.966A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) Processing helix chain 'E' and resid 3771 through 3776 removed outlier: 3.644A pdb=" N ALA E3775 " --> pdb=" O HIS E3771 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3805 removed outlier: 4.126A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU E3805 " --> pdb=" O GLY E3801 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 removed outlier: 3.548A pdb=" N TYR E3819 " --> pdb=" O LYS E3815 " (cutoff:3.500A) Processing helix chain 'E' and resid 3828 through 3838 Processing helix chain 'E' and resid 3843 through 3854 removed outlier: 3.815A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) Processing helix chain 'E' and resid 3880 through 3892 removed outlier: 3.614A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3899 through 3905 removed outlier: 3.529A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3938 removed outlier: 3.671A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL E3920 " --> pdb=" O ILE E3916 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3968 removed outlier: 3.629A pdb=" N PHE E3951 " --> pdb=" O GLY E3947 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU E3967 " --> pdb=" O ASN E3963 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3982 removed outlier: 3.509A pdb=" N SER E3979 " --> pdb=" O GLY E3975 " (cutoff:3.500A) Processing helix chain 'E' and resid 3985 through 3996 removed outlier: 3.643A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.910A 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 4032 removed outlier: 3.528A pdb=" N GLU E4015 " --> pdb=" O GLU E4011 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LYS E4021 " --> pdb=" O LEU E4017 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4040 through 4051 removed outlier: 3.589A pdb=" N VAL E4045 " --> pdb=" O ALA E4041 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) Processing helix chain 'E' and resid 4051 through 4072 removed outlier: 3.572A pdb=" N GLU E4056 " --> pdb=" O SER E4052 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N MET E4057 " --> pdb=" O SER E4053 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU E4066 " --> pdb=" O PHE E4062 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4079 removed outlier: 3.542A pdb=" N GLN E4078 " --> pdb=" O SER E4074 " (cutoff:3.500A) Processing helix chain 'E' and resid 4090 through 4100 removed outlier: 3.651A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4115 Processing helix chain 'E' and resid 4124 through 4132 removed outlier: 4.147A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) Processing helix chain 'E' and resid 4136 through 4154 removed outlier: 3.553A pdb=" N GLU E4152 " --> pdb=" O THR E4148 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4167 removed outlier: 3.502A pdb=" N ASN E4162 " --> pdb=" O PRO E4158 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU E4165 " --> pdb=" O ARG E4161 " (cutoff:3.500A) Processing helix chain 'E' and resid 4167 through 4174 removed outlier: 3.729A pdb=" N LEU E4171 " --> pdb=" O ALA E4167 " (cutoff:3.500A) Processing helix chain 'E' and resid 4200 through 4206 Processing helix chain 'E' and resid 4207 through 4222 removed outlier: 3.555A pdb=" N GLU E4212 " --> pdb=" O PRO E4208 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) Processing helix chain 'E' and resid 4228 through 4249 removed outlier: 3.738A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP E4240 " --> pdb=" O SER E4236 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE E4242 " --> pdb=" O CYS E4238 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) Processing helix chain 'E' and resid 4543 through 4558 removed outlier: 3.678A pdb=" N GLN E4547 " --> pdb=" O GLU E4543 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL E4549 " --> pdb=" O GLU E4545 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) Processing helix chain 'E' and resid 4558 through 4576 removed outlier: 3.732A pdb=" N LEU E4562 " --> pdb=" O ASN E4558 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN E4574 " --> pdb=" O ALA E4570 " (cutoff:3.500A) Processing helix chain 'E' and resid 4643 through 4665 removed outlier: 3.795A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N CYS E4657 " --> pdb=" O VAL E4653 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) Processing helix chain 'E' and resid 4667 through 4683 removed outlier: 3.534A pdb=" N ARG E4673 " --> pdb=" O VAL E4669 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU E4676 " --> pdb=" O LYS E4672 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4701 removed outlier: 3.611A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) Processing helix chain 'E' and resid 4702 through 4705 removed outlier: 3.570A pdb=" N VAL E4705 " --> pdb=" O ASP E4702 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4702 through 4705' Processing helix chain 'E' and resid 4720 through 4728 removed outlier: 3.950A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 4.214A 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 4745 through 4753 removed outlier: 5.024A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4786 Processing helix chain 'E' and resid 4786 through 4801 removed outlier: 3.512A pdb=" N LEU E4790 " --> pdb=" O ASP E4786 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N MET E4796 " --> pdb=" O LEU E4792 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL E4797 " --> pdb=" O GLY E4793 " (cutoff:3.500A) removed outlier: 3.654A 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 4816 removed outlier: 3.877A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4810 through 4816' Processing helix chain 'E' and resid 4817 through 4819 No H-bonds generated for 'chain 'E' and resid 4817 through 4819' Processing helix chain 'E' and resid 4820 through 4833 removed outlier: 3.562A pdb=" N ARG E4824 " --> pdb=" O VAL E4820 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR E4825 " --> pdb=" O LYS E4821 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE E4826 " --> pdb=" O THR E4822 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER E4829 " --> pdb=" O THR E4825 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN E4833 " --> pdb=" O SER E4829 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.162A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLY E4842 " --> pdb=" O VAL E4838 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL E4846 " --> pdb=" O GLY E4842 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4859 through 4863 removed outlier: 3.578A pdb=" N PHE E4862 " --> pdb=" O PHE E4859 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N TYR E4863 " --> pdb=" O ARG E4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4859 through 4863' Processing helix chain 'E' and resid 4878 through 4894 removed outlier: 4.058A pdb=" N CYS E4882 " --> pdb=" O ASP E4878 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N VAL E4891 " --> pdb=" O MET E4887 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ARG E4892 " --> pdb=" O TYR E4888 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLY E4894 " --> pdb=" O GLY E4890 " (cutoff:3.500A) Processing helix chain 'E' and resid 4909 through 4925 removed outlier: 3.549A pdb=" N VAL E4914 " --> pdb=" O GLU E4910 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N VAL E4915 " --> pdb=" O LEU E4911 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE E4918 " --> pdb=" O VAL E4914 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE E4925 " --> pdb=" O PHE E4921 " (cutoff:3.500A) Processing helix chain 'E' and resid 4926 through 4957 removed outlier: 3.618A pdb=" N ALA E4930 " --> pdb=" O VAL E4926 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE E4932 " --> pdb=" O LEU E4928 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE E4937 " --> pdb=" O GLN E4933 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU E4943 " --> pdb=" O ALA E4939 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG E4944 " --> pdb=" O PHE E4940 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASP E4945 " --> pdb=" O GLY E4941 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN E4946 " --> pdb=" O GLU E4942 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N MET E4954 " --> pdb=" O VAL E4950 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU E4955 " --> pdb=" O LYS E4951 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS E4957 " --> pdb=" O ASP E4953 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4969 removed outlier: 4.287A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP E4969 " --> pdb=" O SER E4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4964 through 4969' Processing helix chain 'E' and resid 4973 through 4981 Processing helix chain 'E' and resid 4986 through 4997 removed outlier: 3.581A pdb=" N ILE E4996 " --> pdb=" O LEU E4992 " (cutoff:3.500A) Processing helix chain 'E' and resid 5006 through 5017 removed outlier: 3.599A pdb=" N MET E5013 " --> pdb=" O TYR E5009 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 Processing helix chain 'I' and resid 251 through 255 removed outlier: 3.945A pdb=" N THR I 254 " --> pdb=" O ALA I 251 " (cutoff:3.500A) Processing helix chain 'I' and resid 364 through 369 removed outlier: 3.672A pdb=" N LEU I 369 " --> pdb=" O LYS I 365 " (cutoff:3.500A) Processing helix chain 'I' and resid 396 through 419 removed outlier: 3.753A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N HIS I 405 " --> pdb=" O ALA I 401 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN I 412 " --> pdb=" O ALA I 408 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) Processing helix chain 'I' and resid 420 through 422 No H-bonds generated for 'chain 'I' and resid 420 through 422' Processing helix chain 'I' and resid 438 through 450 Processing helix chain 'I' and resid 460 through 481 removed outlier: 3.763A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER I 470 " --> pdb=" O SER I 466 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) Processing helix chain 'I' and resid 484 through 494 removed outlier: 3.584A pdb=" N CYS I 490 " --> pdb=" O LEU I 486 " (cutoff:3.500A) Processing helix chain 'I' and resid 514 through 529 removed outlier: 3.676A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL I 519 " --> pdb=" O TRP I 515 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU I 524 " --> pdb=" O ASN I 520 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) Processing helix chain 'I' and resid 536 through 542 removed outlier: 3.756A pdb=" N SER I 541 " --> pdb=" O ALA I 538 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N THR I 542 " --> pdb=" O LEU I 539 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.663A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 559 through 571 removed outlier: 3.605A pdb=" N VAL I 567 " --> pdb=" O VAL I 563 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU I 568 " --> pdb=" O LEU I 564 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 580 through 594 removed outlier: 3.582A pdb=" N LYS I 584 " --> pdb=" O GLU I 580 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER I 585 " --> pdb=" O ASN I 581 " (cutoff:3.500A) Processing helix chain 'I' and resid 597 through 608 removed outlier: 4.041A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 624 removed outlier: 4.116A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) Processing helix chain 'I' and resid 864 through 888 removed outlier: 3.733A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ILE I 878 " --> pdb=" O LEU I 874 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 934 removed outlier: 3.501A pdb=" N LEU I 922 " --> pdb=" O ARG I 918 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLN I 923 " --> pdb=" O ASN I 919 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ALA I 934 " --> pdb=" O LYS I 930 " (cutoff:3.500A) Processing helix chain 'I' and resid 980 through 1001 removed outlier: 3.558A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL I1001 " --> pdb=" O ALA I 997 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1041 removed outlier: 3.695A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) Processing helix chain 'I' and resid 1042 through 1049 Processing helix chain 'I' and resid 1078 through 1082 Processing helix chain 'I' and resid 1575 through 1579 removed outlier: 3.605A pdb=" N MET I1579 " --> pdb=" O SER I1576 " (cutoff:3.500A) Processing helix chain 'I' and resid 1652 through 1657 removed outlier: 3.856A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1674 removed outlier: 4.241A pdb=" N HIS I1665 " --> pdb=" O ARG I1661 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1683 Processing helix chain 'I' and resid 1693 through 1698 removed outlier: 4.188A pdb=" N LEU I1698 " --> pdb=" O LEU I1694 " (cutoff:3.500A) Processing helix chain 'I' and resid 1710 through 1712 No H-bonds generated for 'chain 'I' and resid 1710 through 1712' Processing helix chain 'I' and resid 1713 through 1718 Processing helix chain 'I' and resid 1720 through 1730 removed outlier: 3.714A pdb=" N ARG I1725 " --> pdb=" O GLU I1721 " (cutoff:3.500A) removed outlier: 5.104A 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 1823 removed outlier: 3.664A pdb=" N LEU I1807 " --> pdb=" O PRO I1803 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1838 Processing helix chain 'I' and resid 1840 through 1851 removed outlier: 3.628A pdb=" N MET I1851 " --> pdb=" O THR I1847 " (cutoff:3.500A) 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 1982 removed outlier: 3.982A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA I1971 " --> pdb=" O ASP I1967 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU I1979 " --> pdb=" O SER I1975 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU I1980 " --> pdb=" O ARG I1976 " (cutoff:3.500A) Processing helix chain 'I' and resid 1989 through 1994 removed outlier: 3.597A pdb=" N ARG I1994 " --> pdb=" O GLU I1990 " (cutoff:3.500A) Processing helix chain 'I' and resid 1995 through 1998 Processing helix chain 'I' and resid 2001 through 2012 removed outlier: 3.879A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N MET I2008 " --> pdb=" O GLU I2004 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) Processing helix chain 'I' and resid 2029 through 2042 removed outlier: 3.538A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA I2040 " --> pdb=" O GLN I2036 " (cutoff:3.500A) Processing helix chain 'I' and resid 2094 through 2108 removed outlier: 3.506A pdb=" N HIS I2100 " --> pdb=" O GLU I2096 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2129 removed outlier: 3.963A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG I2126 " --> pdb=" O SER I2122 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) Processing helix chain 'I' and resid 2129 through 2138 removed outlier: 3.890A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2165 removed outlier: 3.802A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER I2154 " --> pdb=" O GLU I2150 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU I2165 " --> pdb=" O GLN I2161 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2187 removed outlier: 3.938A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N MET I2178 " --> pdb=" O GLU I2174 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ASN I2187 " --> pdb=" O GLY I2183 " (cutoff:3.500A) Processing helix chain 'I' and resid 2189 through 2194 removed outlier: 3.636A pdb=" N GLN I2193 " --> pdb=" O LYS I2189 " (cutoff:3.500A) Processing helix chain 'I' and resid 2194 through 2201 removed outlier: 4.349A pdb=" N MET I2198 " --> pdb=" O HIS I2194 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG I2199 " --> pdb=" O PRO I2195 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) Processing helix chain 'I' and resid 2202 through 2216 removed outlier: 3.598A pdb=" N VAL I2207 " --> pdb=" O MET I2203 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N MET I2208 " --> pdb=" O HIS I2204 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2228 through 2242 removed outlier: 3.529A pdb=" N CYS I2233 " --> pdb=" O VAL I2229 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N CYS I2237 " --> pdb=" O CYS I2233 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) Processing helix chain 'I' and resid 2245 through 2252 removed outlier: 3.717A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) Processing helix chain 'I' and resid 2253 through 2262 removed outlier: 3.517A pdb=" N GLU I2259 " --> pdb=" O SER I2255 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY I2262 " --> pdb=" O LEU I2258 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2279 removed outlier: 3.861A pdb=" N ALA I2276 " --> pdb=" O PRO I2272 " (cutoff:3.500A) Processing helix chain 'I' and resid 2294 through 2306 removed outlier: 3.508A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2315 removed outlier: 3.955A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) Processing helix chain 'I' and resid 2326 through 2331 Processing helix chain 'I' and resid 2335 through 2339 removed outlier: 3.709A pdb=" N ALA I2338 " --> pdb=" O LEU I2335 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2358 removed outlier: 4.036A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) Processing helix chain 'I' and resid 2360 through 2364 Processing helix chain 'I' and resid 2375 through 2389 removed outlier: 3.744A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Processing helix chain 'I' and resid 2390 through 2393 removed outlier: 3.912A 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: 3.540A pdb=" N MET I2423 " --> pdb=" O GLY I2419 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) Processing helix chain 'I' and resid 2450 through 2461 removed outlier: 3.667A pdb=" N ARG I2454 " --> pdb=" O ALA I2450 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER I2459 " --> pdb=" O ALA I2455 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL I2461 " --> pdb=" O LEU I2457 " (cutoff:3.500A) Processing helix chain 'I' and resid 2465 through 2471 removed outlier: 3.790A pdb=" N ILE I2469 " --> pdb=" O ASP I2465 " (cutoff:3.500A) Processing helix chain 'I' and resid 2502 through 2507 removed outlier: 3.630A 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 2525 through 2532 removed outlier: 3.827A pdb=" N UNK I2532 " --> pdb=" O UNK I2528 " (cutoff:3.500A) Processing helix chain 'I' and resid 2542 through 2547 removed outlier: 3.740A pdb=" N UNK I2546 " --> pdb=" O UNK I2542 " (cutoff:3.500A) Processing helix chain 'I' and resid 2552 through 2557 Processing helix chain 'I' and resid 2567 through 2581 Processing helix chain 'I' and resid 2587 through 2602 removed outlier: 3.650A pdb=" N UNK I2597 " --> pdb=" O UNK I2593 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N UNK I2598 " --> pdb=" O UNK I2594 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N UNK I2602 " --> pdb=" O UNK I2598 " (cutoff:3.500A) Processing helix chain 'I' and resid 2610 through 2618 removed outlier: 3.678A pdb=" N UNK I2617 " --> pdb=" O UNK I2613 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N UNK I2618 " --> pdb=" O UNK I2614 " (cutoff:3.500A) Processing helix chain 'I' and resid 2626 through 2640 removed outlier: 3.920A pdb=" N UNK I2630 " --> pdb=" O UNK I2626 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N UNK I2631 " --> pdb=" O UNK I2627 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N UNK I2634 " --> pdb=" O UNK I2630 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N UNK I2635 " --> pdb=" O UNK I2631 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N UNK I2639 " --> pdb=" O UNK I2635 " (cutoff:3.500A) Processing helix chain 'I' and resid 2641 through 2643 No H-bonds generated for 'chain 'I' and resid 2641 through 2643' Processing helix chain 'I' and resid 2650 through 2666 Processing helix chain 'I' and resid 2741 through 2745 removed outlier: 3.959A pdb=" N ASN I2744 " --> pdb=" O GLU I2741 " (cutoff:3.500A) Processing helix chain 'I' and resid 2748 through 2773 removed outlier: 3.943A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP I2769 " --> pdb=" O LYS I2765 " (cutoff:3.500A) Processing helix chain 'I' and resid 2793 through 2797 removed outlier: 3.696A pdb=" N PHE I2797 " --> pdb=" O TYR I2794 " (cutoff:3.500A) Processing helix chain 'I' and resid 2800 through 2804 removed outlier: 3.596A pdb=" N ILE I2804 " --> pdb=" O ASP I2801 " (cutoff:3.500A) Processing helix chain 'I' and resid 2809 through 2820 removed outlier: 3.779A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2895 removed outlier: 4.200A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU I2876 " --> pdb=" O GLN I2872 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) Processing helix chain 'I' and resid 2907 through 2911 Processing helix chain 'I' and resid 2914 through 2919 removed outlier: 3.705A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) Processing helix chain 'I' and resid 2920 through 2932 Processing helix chain 'I' and resid 2950 through 2966 removed outlier: 4.364A pdb=" N UNK I2956 " --> pdb=" O UNK I2952 " (cutoff:3.500A) Processing helix chain 'I' and resid 2966 through 2976 Processing helix chain 'I' and resid 2999 through 3015 removed outlier: 3.532A pdb=" N UNK I3003 " --> pdb=" O UNK I2999 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N UNK I3004 " --> pdb=" O UNK I3000 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N UNK I3006 " --> pdb=" O UNK I3002 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N UNK I3009 " --> pdb=" O UNK I3005 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N UNK I3010 " --> pdb=" O UNK I3006 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N UNK I3013 " --> pdb=" O UNK I3009 " (cutoff:3.500A) Processing helix chain 'I' and resid 3017 through 3022 Processing helix chain 'I' and resid 3025 through 3040 removed outlier: 3.512A pdb=" N UNK I3031 " --> pdb=" O UNK I3027 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N UNK I3032 " --> pdb=" O UNK I3028 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N UNK I3040 " --> pdb=" O UNK I3036 " (cutoff:3.500A) Processing helix chain 'I' and resid 3052 through 3063 removed outlier: 4.244A pdb=" N UNK I3056 " --> pdb=" O UNK I3052 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N UNK I3057 " --> pdb=" O UNK I3053 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N UNK I3061 " --> pdb=" O UNK I3057 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N UNK I3062 " --> pdb=" O UNK I3058 " (cutoff:3.500A) Processing helix chain 'I' and resid 3141 through 3146 Processing helix chain 'I' and resid 3146 through 3161 removed outlier: 4.074A pdb=" N UNK I3154 " --> pdb=" O UNK I3150 " (cutoff:3.500A) Processing helix chain 'I' and resid 3175 through 3187 removed outlier: 3.737A pdb=" N UNK I3182 " --> pdb=" O UNK I3178 " (cutoff:3.500A) Processing helix chain 'I' and resid 3198 through 3212 removed outlier: 3.620A pdb=" N UNK I3205 " --> pdb=" O UNK I3201 " (cutoff:3.500A) Processing helix chain 'I' and resid 3224 through 3230 removed outlier: 3.964A pdb=" N UNK I3228 " --> pdb=" O UNK I3224 " (cutoff:3.500A) Processing helix chain 'I' and resid 3248 through 3254 removed outlier: 3.568A pdb=" N UNK I3252 " --> pdb=" O UNK I3248 " (cutoff:3.500A) Processing helix chain 'I' and resid 3271 through 3280 Processing helix chain 'I' and resid 3280 through 3285 removed outlier: 4.106A pdb=" N UNK I3284 " --> pdb=" O UNK I3280 " (cutoff:3.500A) Processing helix chain 'I' and resid 3301 through 3304 Processing helix chain 'I' and resid 3305 through 3310 Processing helix chain 'I' and resid 3316 through 3321 removed outlier: 3.504A pdb=" N UNK I3321 " --> pdb=" O UNK I3317 " (cutoff:3.500A) Processing helix chain 'I' and resid 3321 through 3330 removed outlier: 3.645A pdb=" N UNK I3325 " --> pdb=" O UNK I3321 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N UNK I3330 " --> pdb=" O UNK I3326 " (cutoff:3.500A) Processing helix chain 'I' and resid 3331 through 3333 No H-bonds generated for 'chain 'I' and resid 3331 through 3333' Processing helix chain 'I' and resid 3344 through 3349 removed outlier: 3.546A pdb=" N UNK I3348 " --> pdb=" O UNK I3344 " (cutoff:3.500A) Processing helix chain 'I' and resid 3361 through 3388 removed outlier: 3.516A pdb=" N UNK I3382 " --> pdb=" O UNK I3378 " (cutoff:3.500A) Processing helix chain 'I' and resid 3399 through 3409 removed outlier: 3.561A pdb=" N UNK I3403 " --> pdb=" O UNK I3399 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N UNK I3404 " --> pdb=" O UNK I3400 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N UNK I3405 " --> pdb=" O UNK I3401 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N UNK I3407 " --> pdb=" O UNK I3403 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N UNK I3409 " --> pdb=" O UNK I3405 " (cutoff:3.500A) Processing helix chain 'I' and resid 3410 through 3425 removed outlier: 4.046A pdb=" N UNK I3416 " --> pdb=" O UNK I3412 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N UNK I3417 " --> pdb=" O UNK I3413 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N UNK I3420 " --> pdb=" O UNK I3416 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N UNK I3424 " --> pdb=" O UNK I3420 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N UNK I3425 " --> pdb=" O UNK I3421 " (cutoff:3.500A) Processing helix chain 'I' and resid 3425 through 3430 Processing helix chain 'I' and resid 3437 through 3443 Processing helix chain 'I' and resid 3445 through 3450 Processing helix chain 'I' and resid 3457 through 3460 Processing helix chain 'I' and resid 3461 through 3468 Processing helix chain 'I' and resid 3518 through 3521 Processing helix chain 'I' and resid 3522 through 3529 removed outlier: 3.789A pdb=" N UNK I3529 " --> pdb=" O UNK I3525 " (cutoff:3.500A) Processing helix chain 'I' and resid 3541 through 3547 removed outlier: 3.669A pdb=" N UNK I3547 " --> pdb=" O UNK I3543 " (cutoff:3.500A) Processing helix chain 'I' and resid 3551 through 3560 Processing helix chain 'I' and resid 3574 through 3582 removed outlier: 4.520A pdb=" N UNK I3580 " --> pdb=" O UNK I3576 " (cutoff:3.500A) Processing helix chain 'I' and resid 3589 through 3608 removed outlier: 3.882A pdb=" N UNK I3595 " --> pdb=" O UNK I3591 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N UNK I3600 " --> pdb=" O UNK I3596 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N UNK I3601 " --> pdb=" O UNK I3597 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3656 removed outlier: 3.545A pdb=" N ASN I3651 " --> pdb=" O HIS I3647 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET I3652 " --> pdb=" O ARG I3648 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU I3655 " --> pdb=" O ASN I3651 " (cutoff:3.500A) Processing helix chain 'I' and resid 3657 through 3661 Processing helix chain 'I' and resid 3670 through 3680 removed outlier: 3.805A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA I3680 " --> pdb=" O ASP I3676 " (cutoff:3.500A) Processing helix chain 'I' and resid 3681 through 3683 No H-bonds generated for 'chain 'I' and resid 3681 through 3683' Processing helix chain 'I' and resid 3696 through 3711 removed outlier: 3.530A pdb=" N LEU I3701 " --> pdb=" O PRO I3697 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3738 removed outlier: 3.550A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N HIS I3734 " --> pdb=" O ALA I3730 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3762 removed outlier: 3.589A pdb=" N LYS I3760 " --> pdb=" O LYS I3756 " (cutoff:3.500A) Processing helix chain 'I' and resid 3762 through 3770 removed outlier: 3.967A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) Processing helix chain 'I' and resid 3771 through 3776 removed outlier: 3.643A pdb=" N ALA I3775 " --> pdb=" O HIS I3771 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3805 removed outlier: 4.126A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU I3805 " --> pdb=" O GLY I3801 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 removed outlier: 3.547A pdb=" N TYR I3819 " --> pdb=" O LYS I3815 " (cutoff:3.500A) Processing helix chain 'I' and resid 3828 through 3838 Processing helix chain 'I' and resid 3843 through 3854 removed outlier: 3.815A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) Processing helix chain 'I' and resid 3880 through 3892 removed outlier: 3.614A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3899 through 3905 removed outlier: 3.530A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3938 removed outlier: 3.671A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL I3920 " --> pdb=" O ILE I3916 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3968 removed outlier: 3.629A pdb=" N PHE I3951 " --> pdb=" O GLY I3947 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU I3967 " --> pdb=" O ASN I3963 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3982 removed outlier: 3.509A pdb=" N SER I3979 " --> pdb=" O GLY I3975 " (cutoff:3.500A) Processing helix chain 'I' and resid 3985 through 3996 removed outlier: 3.643A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.909A 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 4032 removed outlier: 3.529A pdb=" N GLU I4015 " --> pdb=" O GLU I4011 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LYS I4021 " --> pdb=" O LEU I4017 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4040 through 4051 removed outlier: 3.589A pdb=" N VAL I4045 " --> pdb=" O ALA I4041 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) Processing helix chain 'I' and resid 4051 through 4072 removed outlier: 3.572A pdb=" N GLU I4056 " --> pdb=" O SER I4052 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N MET I4057 " --> pdb=" O SER I4053 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU I4066 " --> pdb=" O PHE I4062 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4079 removed outlier: 3.542A pdb=" N GLN I4078 " --> pdb=" O SER I4074 " (cutoff:3.500A) Processing helix chain 'I' and resid 4090 through 4100 removed outlier: 3.651A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4115 Processing helix chain 'I' and resid 4124 through 4132 removed outlier: 4.148A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) Processing helix chain 'I' and resid 4136 through 4154 removed outlier: 3.553A pdb=" N GLU I4152 " --> pdb=" O THR I4148 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4167 removed outlier: 3.502A pdb=" N ASN I4162 " --> pdb=" O PRO I4158 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU I4165 " --> pdb=" O ARG I4161 " (cutoff:3.500A) Processing helix chain 'I' and resid 4167 through 4174 removed outlier: 3.729A pdb=" N LEU I4171 " --> pdb=" O ALA I4167 " (cutoff:3.500A) Processing helix chain 'I' and resid 4200 through 4206 Processing helix chain 'I' and resid 4207 through 4222 removed outlier: 3.556A pdb=" N GLU I4212 " --> pdb=" O PRO I4208 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) Processing helix chain 'I' and resid 4228 through 4249 removed outlier: 3.738A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP I4240 " --> pdb=" O SER I4236 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE I4242 " --> pdb=" O CYS I4238 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) Processing helix chain 'I' and resid 4543 through 4558 removed outlier: 3.678A pdb=" N GLN I4547 " --> pdb=" O GLU I4543 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL I4549 " --> pdb=" O GLU I4545 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) Processing helix chain 'I' and resid 4558 through 4576 removed outlier: 3.732A pdb=" N LEU I4562 " --> pdb=" O ASN I4558 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN I4574 " --> pdb=" O ALA I4570 " (cutoff:3.500A) Processing helix chain 'I' and resid 4643 through 4665 removed outlier: 3.794A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N CYS I4657 " --> pdb=" O VAL I4653 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) Processing helix chain 'I' and resid 4667 through 4683 removed outlier: 3.533A pdb=" N ARG I4673 " --> pdb=" O VAL I4669 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLU I4676 " --> pdb=" O LYS I4672 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4701 removed outlier: 3.611A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) Processing helix chain 'I' and resid 4702 through 4705 removed outlier: 3.570A pdb=" N VAL I4705 " --> pdb=" O ASP I4702 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4702 through 4705' Processing helix chain 'I' and resid 4720 through 4728 removed outlier: 3.950A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 4.213A 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 4745 through 4753 removed outlier: 5.025A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4786 Processing helix chain 'I' and resid 4786 through 4801 removed outlier: 3.512A pdb=" N LEU I4790 " --> pdb=" O ASP I4786 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N MET I4796 " --> pdb=" O LEU I4792 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL I4797 " --> pdb=" O GLY I4793 " (cutoff:3.500A) removed outlier: 3.653A 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 4816 removed outlier: 3.877A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4810 through 4816' Processing helix chain 'I' and resid 4817 through 4819 No H-bonds generated for 'chain 'I' and resid 4817 through 4819' Processing helix chain 'I' and resid 4820 through 4833 removed outlier: 3.562A pdb=" N ARG I4824 " --> pdb=" O VAL I4820 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR I4825 " --> pdb=" O LYS I4821 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE I4826 " --> pdb=" O THR I4822 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N SER I4829 " --> pdb=" O THR I4825 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ASN I4833 " --> pdb=" O SER I4829 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.162A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N GLY I4842 " --> pdb=" O VAL I4838 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL I4846 " --> pdb=" O GLY I4842 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4859 through 4863 removed outlier: 3.578A pdb=" N PHE I4862 " --> pdb=" O PHE I4859 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N TYR I4863 " --> pdb=" O ARG I4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4859 through 4863' Processing helix chain 'I' and resid 4878 through 4894 removed outlier: 4.058A pdb=" N CYS I4882 " --> pdb=" O ASP I4878 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLY I4894 " --> pdb=" O GLY I4890 " (cutoff:3.500A) Processing helix chain 'I' and resid 4909 through 4925 removed outlier: 3.549A pdb=" N VAL I4914 " --> pdb=" O GLU I4910 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N VAL I4915 " --> pdb=" O LEU I4911 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE I4918 " --> pdb=" O VAL I4914 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE I4925 " --> pdb=" O PHE I4921 " (cutoff:3.500A) Processing helix chain 'I' and resid 4926 through 4957 removed outlier: 3.618A pdb=" N ALA I4930 " --> pdb=" O VAL I4926 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE I4932 " --> pdb=" O LEU I4928 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE I4937 " --> pdb=" O GLN I4933 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU I4943 " --> pdb=" O ALA I4939 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG I4944 " --> pdb=" O PHE I4940 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASP I4945 " --> pdb=" O GLY I4941 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN I4946 " --> pdb=" O GLU I4942 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N MET I4954 " --> pdb=" O VAL I4950 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU I4955 " --> pdb=" O LYS I4951 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS I4957 " --> pdb=" O ASP I4953 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4969 removed outlier: 4.287A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP I4969 " --> pdb=" O SER I4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4964 through 4969' Processing helix chain 'I' and resid 4973 through 4981 Processing helix chain 'I' and resid 4986 through 4997 removed outlier: 3.581A pdb=" N ILE I4996 " --> pdb=" O LEU I4992 " (cutoff:3.500A) Processing helix chain 'I' and resid 5006 through 5017 removed outlier: 3.600A pdb=" N MET I5013 " --> pdb=" O TYR I5009 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 82 Processing helix chain 'G' and resid 251 through 255 removed outlier: 3.943A pdb=" N THR G 254 " --> pdb=" O ALA G 251 " (cutoff:3.500A) Processing helix chain 'G' and resid 364 through 369 removed outlier: 3.671A pdb=" N LEU G 369 " --> pdb=" O LYS G 365 " (cutoff:3.500A) Processing helix chain 'G' and resid 396 through 419 removed outlier: 3.753A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N HIS G 405 " --> pdb=" O ALA G 401 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN G 412 " --> pdb=" O ALA G 408 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) Processing helix chain 'G' and resid 420 through 422 No H-bonds generated for 'chain 'G' and resid 420 through 422' Processing helix chain 'G' and resid 438 through 450 Processing helix chain 'G' and resid 460 through 481 removed outlier: 3.763A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER G 470 " --> pdb=" O SER G 466 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) Processing helix chain 'G' and resid 484 through 494 removed outlier: 3.584A pdb=" N CYS G 490 " --> pdb=" O LEU G 486 " (cutoff:3.500A) Processing helix chain 'G' and resid 514 through 529 removed outlier: 3.675A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL G 519 " --> pdb=" O TRP G 515 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU G 524 " --> pdb=" O ASN G 520 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) Processing helix chain 'G' and resid 536 through 542 removed outlier: 3.755A pdb=" N SER G 541 " --> pdb=" O ALA G 538 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N THR G 542 " --> pdb=" O LEU G 539 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.663A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 559 through 571 removed outlier: 3.501A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL G 567 " --> pdb=" O VAL G 563 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU G 568 " --> pdb=" O LEU G 564 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 580 through 594 removed outlier: 3.582A pdb=" N LYS G 584 " --> pdb=" O GLU G 580 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER G 585 " --> pdb=" O ASN G 581 " (cutoff:3.500A) Processing helix chain 'G' and resid 597 through 608 removed outlier: 4.041A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 624 removed outlier: 4.116A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 888 removed outlier: 3.733A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ILE G 878 " --> pdb=" O LEU G 874 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 934 removed outlier: 3.502A pdb=" N LEU G 922 " --> pdb=" O ARG G 918 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN G 923 " --> pdb=" O ASN G 919 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ALA G 934 " --> pdb=" O LYS G 930 " (cutoff:3.500A) Processing helix chain 'G' and resid 980 through 1001 removed outlier: 3.557A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL G1001 " --> pdb=" O ALA G 997 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1041 removed outlier: 3.695A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) Processing helix chain 'G' and resid 1042 through 1049 Processing helix chain 'G' and resid 1078 through 1082 Processing helix chain 'G' and resid 1575 through 1579 removed outlier: 3.606A pdb=" N MET G1579 " --> pdb=" O SER G1576 " (cutoff:3.500A) Processing helix chain 'G' and resid 1652 through 1657 removed outlier: 3.855A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1674 removed outlier: 4.242A pdb=" N HIS G1665 " --> pdb=" O ARG G1661 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1683 Processing helix chain 'G' and resid 1693 through 1698 removed outlier: 4.188A pdb=" N LEU G1698 " --> pdb=" O LEU G1694 " (cutoff:3.500A) Processing helix chain 'G' and resid 1710 through 1712 No H-bonds generated for 'chain 'G' and resid 1710 through 1712' Processing helix chain 'G' and resid 1713 through 1718 Processing helix chain 'G' and resid 1720 through 1730 removed outlier: 3.714A pdb=" N ARG G1725 " --> pdb=" O GLU G1721 " (cutoff:3.500A) removed outlier: 5.104A 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 1823 removed outlier: 3.663A pdb=" N LEU G1807 " --> pdb=" O PRO G1803 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1838 Processing helix chain 'G' and resid 1840 through 1851 removed outlier: 3.628A pdb=" N MET G1851 " --> pdb=" O THR G1847 " (cutoff:3.500A) 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 1982 removed outlier: 3.982A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA G1971 " --> pdb=" O ASP G1967 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU G1979 " --> pdb=" O SER G1975 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU G1980 " --> pdb=" O ARG G1976 " (cutoff:3.500A) Processing helix chain 'G' and resid 1989 through 1994 removed outlier: 3.597A pdb=" N ARG G1994 " --> pdb=" O GLU G1990 " (cutoff:3.500A) Processing helix chain 'G' and resid 1995 through 1998 Processing helix chain 'G' and resid 2001 through 2012 removed outlier: 3.879A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N MET G2008 " --> pdb=" O GLU G2004 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) Processing helix chain 'G' and resid 2029 through 2042 removed outlier: 3.538A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA G2040 " --> pdb=" O GLN G2036 " (cutoff:3.500A) Processing helix chain 'G' and resid 2094 through 2108 removed outlier: 3.505A pdb=" N HIS G2100 " --> pdb=" O GLU G2096 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2129 removed outlier: 3.962A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG G2126 " --> pdb=" O SER G2122 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) Processing helix chain 'G' and resid 2129 through 2138 removed outlier: 3.890A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2165 removed outlier: 3.803A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER G2154 " --> pdb=" O GLU G2150 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU G2165 " --> pdb=" O GLN G2161 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2187 removed outlier: 3.937A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N MET G2178 " --> pdb=" O GLU G2174 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ASN G2187 " --> pdb=" O GLY G2183 " (cutoff:3.500A) Processing helix chain 'G' and resid 2189 through 2194 removed outlier: 3.636A pdb=" N GLN G2193 " --> pdb=" O LYS G2189 " (cutoff:3.500A) Processing helix chain 'G' and resid 2194 through 2201 removed outlier: 4.349A pdb=" N MET G2198 " --> pdb=" O HIS G2194 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG G2199 " --> pdb=" O PRO G2195 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) Processing helix chain 'G' and resid 2202 through 2216 removed outlier: 3.597A pdb=" N VAL G2207 " --> pdb=" O MET G2203 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET G2208 " --> pdb=" O HIS G2204 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2228 through 2242 removed outlier: 3.529A pdb=" N CYS G2233 " --> pdb=" O VAL G2229 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N CYS G2237 " --> pdb=" O CYS G2233 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) Processing helix chain 'G' and resid 2245 through 2252 removed outlier: 3.719A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) Processing helix chain 'G' and resid 2253 through 2262 removed outlier: 3.517A pdb=" N GLU G2259 " --> pdb=" O SER G2255 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLY G2262 " --> pdb=" O LEU G2258 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2279 removed outlier: 3.861A pdb=" N ALA G2276 " --> pdb=" O PRO G2272 " (cutoff:3.500A) Processing helix chain 'G' and resid 2294 through 2306 removed outlier: 3.508A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2315 removed outlier: 3.955A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) Processing helix chain 'G' and resid 2326 through 2331 Processing helix chain 'G' and resid 2335 through 2339 removed outlier: 3.710A pdb=" N ALA G2338 " --> pdb=" O LEU G2335 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2358 removed outlier: 4.035A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) Processing helix chain 'G' and resid 2360 through 2364 Processing helix chain 'G' and resid 2375 through 2389 removed outlier: 3.744A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Processing helix chain 'G' and resid 2390 through 2393 removed outlier: 3.911A 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: 3.540A pdb=" N MET G2423 " --> pdb=" O GLY G2419 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) Processing helix chain 'G' and resid 2450 through 2461 removed outlier: 3.666A pdb=" N ARG G2454 " --> pdb=" O ALA G2450 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER G2459 " --> pdb=" O ALA G2455 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL G2461 " --> pdb=" O LEU G2457 " (cutoff:3.500A) Processing helix chain 'G' and resid 2465 through 2471 removed outlier: 3.790A pdb=" N ILE G2469 " --> pdb=" O ASP G2465 " (cutoff:3.500A) Processing helix chain 'G' and resid 2516 through 2522 Processing helix chain 'G' and resid 2525 through 2532 removed outlier: 3.826A pdb=" N UNK G2532 " --> pdb=" O UNK G2528 " (cutoff:3.500A) Processing helix chain 'G' and resid 2542 through 2547 removed outlier: 3.739A pdb=" N UNK G2546 " --> pdb=" O UNK G2542 " (cutoff:3.500A) Processing helix chain 'G' and resid 2552 through 2557 Processing helix chain 'G' and resid 2567 through 2581 Processing helix chain 'G' and resid 2587 through 2602 removed outlier: 3.652A pdb=" N UNK G2597 " --> pdb=" O UNK G2593 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N UNK G2598 " --> pdb=" O UNK G2594 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N UNK G2602 " --> pdb=" O UNK G2598 " (cutoff:3.500A) Processing helix chain 'G' and resid 2610 through 2618 removed outlier: 3.677A pdb=" N UNK G2617 " --> pdb=" O UNK G2613 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N UNK G2618 " --> pdb=" O UNK G2614 " (cutoff:3.500A) Processing helix chain 'G' and resid 2626 through 2640 removed outlier: 3.921A pdb=" N UNK G2630 " --> pdb=" O UNK G2626 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N UNK G2631 " --> pdb=" O UNK G2627 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N UNK G2634 " --> pdb=" O UNK G2630 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N UNK G2635 " --> pdb=" O UNK G2631 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N UNK G2636 " --> pdb=" O UNK G2632 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N UNK G2639 " --> pdb=" O UNK G2635 " (cutoff:3.500A) Processing helix chain 'G' and resid 2641 through 2643 No H-bonds generated for 'chain 'G' and resid 2641 through 2643' Processing helix chain 'G' and resid 2650 through 2666 Processing helix chain 'G' and resid 2741 through 2745 removed outlier: 3.959A pdb=" N ASN G2744 " --> pdb=" O GLU G2741 " (cutoff:3.500A) Processing helix chain 'G' and resid 2748 through 2773 removed outlier: 3.943A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP G2769 " --> pdb=" O LYS G2765 " (cutoff:3.500A) Processing helix chain 'G' and resid 2793 through 2797 removed outlier: 3.696A pdb=" N PHE G2797 " --> pdb=" O TYR G2794 " (cutoff:3.500A) Processing helix chain 'G' and resid 2800 through 2804 removed outlier: 3.596A pdb=" N ILE G2804 " --> pdb=" O ASP G2801 " (cutoff:3.500A) Processing helix chain 'G' and resid 2809 through 2820 removed outlier: 3.778A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2895 removed outlier: 4.201A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU G2876 " --> pdb=" O GLN G2872 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) Processing helix chain 'G' and resid 2907 through 2911 Processing helix chain 'G' and resid 2914 through 2919 removed outlier: 3.704A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) Processing helix chain 'G' and resid 2920 through 2932 Processing helix chain 'G' and resid 2950 through 2966 removed outlier: 4.368A pdb=" N UNK G2956 " --> pdb=" O UNK G2952 " (cutoff:3.500A) Processing helix chain 'G' and resid 2966 through 2976 Processing helix chain 'G' and resid 2999 through 3015 removed outlier: 3.532A pdb=" N UNK G3003 " --> pdb=" O UNK G2999 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N UNK G3004 " --> pdb=" O UNK G3000 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N UNK G3006 " --> pdb=" O UNK G3002 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N UNK G3009 " --> pdb=" O UNK G3005 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N UNK G3010 " --> pdb=" O UNK G3006 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N UNK G3013 " --> pdb=" O UNK G3009 " (cutoff:3.500A) Processing helix chain 'G' and resid 3017 through 3022 Processing helix chain 'G' and resid 3025 through 3040 removed outlier: 3.515A pdb=" N UNK G3031 " --> pdb=" O UNK G3027 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N UNK G3032 " --> pdb=" O UNK G3028 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N UNK G3040 " --> pdb=" O UNK G3036 " (cutoff:3.500A) Processing helix chain 'G' and resid 3052 through 3063 removed outlier: 4.244A pdb=" N UNK G3056 " --> pdb=" O UNK G3052 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N UNK G3057 " --> pdb=" O UNK G3053 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N UNK G3061 " --> pdb=" O UNK G3057 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N UNK G3062 " --> pdb=" O UNK G3058 " (cutoff:3.500A) Processing helix chain 'G' and resid 3141 through 3146 Processing helix chain 'G' and resid 3146 through 3161 removed outlier: 4.075A pdb=" N UNK G3154 " --> pdb=" O UNK G3150 " (cutoff:3.500A) Processing helix chain 'G' and resid 3175 through 3187 removed outlier: 3.735A pdb=" N UNK G3182 " --> pdb=" O UNK G3178 " (cutoff:3.500A) Processing helix chain 'G' and resid 3198 through 3212 removed outlier: 3.618A pdb=" N UNK G3205 " --> pdb=" O UNK G3201 " (cutoff:3.500A) Processing helix chain 'G' and resid 3224 through 3230 removed outlier: 3.961A pdb=" N UNK G3228 " --> pdb=" O UNK G3224 " (cutoff:3.500A) Processing helix chain 'G' and resid 3248 through 3254 removed outlier: 3.568A pdb=" N UNK G3252 " --> pdb=" O UNK G3248 " (cutoff:3.500A) Processing helix chain 'G' and resid 3271 through 3280 Processing helix chain 'G' and resid 3301 through 3304 Processing helix chain 'G' and resid 3305 through 3310 Processing helix chain 'G' and resid 3316 through 3321 removed outlier: 3.502A pdb=" N UNK G3321 " --> pdb=" O UNK G3317 " (cutoff:3.500A) Processing helix chain 'G' and resid 3321 through 3330 removed outlier: 3.645A pdb=" N UNK G3325 " --> pdb=" O UNK G3321 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N UNK G3330 " --> pdb=" O UNK G3326 " (cutoff:3.500A) Processing helix chain 'G' and resid 3331 through 3333 No H-bonds generated for 'chain 'G' and resid 3331 through 3333' Processing helix chain 'G' and resid 3344 through 3349 removed outlier: 3.542A pdb=" N UNK G3348 " --> pdb=" O UNK G3344 " (cutoff:3.500A) Processing helix chain 'G' and resid 3361 through 3388 removed outlier: 3.515A pdb=" N UNK G3382 " --> pdb=" O UNK G3378 " (cutoff:3.500A) Processing helix chain 'G' and resid 3399 through 3409 removed outlier: 3.559A pdb=" N UNK G3403 " --> pdb=" O UNK G3399 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N UNK G3404 " --> pdb=" O UNK G3400 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N UNK G3405 " --> pdb=" O UNK G3401 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N UNK G3407 " --> pdb=" O UNK G3403 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N UNK G3409 " --> pdb=" O UNK G3405 " (cutoff:3.500A) Processing helix chain 'G' and resid 3410 through 3425 removed outlier: 4.046A pdb=" N UNK G3416 " --> pdb=" O UNK G3412 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N UNK G3417 " --> pdb=" O UNK G3413 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N UNK G3420 " --> pdb=" O UNK G3416 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N UNK G3424 " --> pdb=" O UNK G3420 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N UNK G3425 " --> pdb=" O UNK G3421 " (cutoff:3.500A) Processing helix chain 'G' and resid 3425 through 3430 Processing helix chain 'G' and resid 3437 through 3443 Processing helix chain 'G' and resid 3445 through 3450 Processing helix chain 'G' and resid 3457 through 3460 Processing helix chain 'G' and resid 3461 through 3468 Processing helix chain 'G' and resid 3518 through 3521 Processing helix chain 'G' and resid 3522 through 3529 removed outlier: 3.795A pdb=" N UNK G3529 " --> pdb=" O UNK G3525 " (cutoff:3.500A) Processing helix chain 'G' and resid 3541 through 3547 removed outlier: 3.671A pdb=" N UNK G3547 " --> pdb=" O UNK G3543 " (cutoff:3.500A) Processing helix chain 'G' and resid 3551 through 3560 Processing helix chain 'G' and resid 3574 through 3582 removed outlier: 4.519A pdb=" N UNK G3580 " --> pdb=" O UNK G3576 " (cutoff:3.500A) Processing helix chain 'G' and resid 3589 through 3608 removed outlier: 3.884A pdb=" N UNK G3595 " --> pdb=" O UNK G3591 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N UNK G3600 " --> pdb=" O UNK G3596 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N UNK G3601 " --> pdb=" O UNK G3597 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3656 removed outlier: 3.546A pdb=" N ASN G3651 " --> pdb=" O HIS G3647 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N MET G3652 " --> pdb=" O ARG G3648 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLU G3655 " --> pdb=" O ASN G3651 " (cutoff:3.500A) Processing helix chain 'G' and resid 3657 through 3661 Processing helix chain 'G' and resid 3670 through 3680 removed outlier: 3.804A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA G3680 " --> pdb=" O ASP G3676 " (cutoff:3.500A) Processing helix chain 'G' and resid 3681 through 3683 No H-bonds generated for 'chain 'G' and resid 3681 through 3683' Processing helix chain 'G' and resid 3696 through 3711 removed outlier: 3.530A pdb=" N LEU G3701 " --> pdb=" O PRO G3697 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3738 removed outlier: 3.549A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N HIS G3734 " --> pdb=" O ALA G3730 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3762 removed outlier: 3.590A pdb=" N LYS G3760 " --> pdb=" O LYS G3756 " (cutoff:3.500A) Processing helix chain 'G' and resid 3762 through 3770 removed outlier: 3.965A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) Processing helix chain 'G' and resid 3771 through 3776 removed outlier: 3.643A pdb=" N ALA G3775 " --> pdb=" O HIS G3771 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3805 removed outlier: 4.126A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU G3805 " --> pdb=" O GLY G3801 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 removed outlier: 3.547A pdb=" N TYR G3819 " --> pdb=" O LYS G3815 " (cutoff:3.500A) Processing helix chain 'G' and resid 3828 through 3838 Processing helix chain 'G' and resid 3843 through 3854 removed outlier: 3.815A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) Processing helix chain 'G' and resid 3880 through 3892 removed outlier: 3.614A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3899 through 3905 removed outlier: 3.529A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3938 removed outlier: 3.671A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL G3920 " --> pdb=" O ILE G3916 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3968 removed outlier: 3.630A pdb=" N PHE G3951 " --> pdb=" O GLY G3947 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLU G3967 " --> pdb=" O ASN G3963 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3982 removed outlier: 3.508A pdb=" N SER G3979 " --> pdb=" O GLY G3975 " (cutoff:3.500A) Processing helix chain 'G' and resid 3985 through 3996 removed outlier: 3.644A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.910A 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 4032 removed outlier: 3.528A pdb=" N GLU G4015 " --> pdb=" O GLU G4011 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N LYS G4021 " --> pdb=" O LEU G4017 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4040 through 4051 removed outlier: 3.590A pdb=" N VAL G4045 " --> pdb=" O ALA G4041 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) Processing helix chain 'G' and resid 4051 through 4072 removed outlier: 3.572A pdb=" N GLU G4056 " --> pdb=" O SER G4052 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N MET G4057 " --> pdb=" O SER G4053 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEU G4066 " --> pdb=" O PHE G4062 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4079 removed outlier: 3.542A pdb=" N GLN G4078 " --> pdb=" O SER G4074 " (cutoff:3.500A) Processing helix chain 'G' and resid 4090 through 4100 removed outlier: 3.651A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4115 Processing helix chain 'G' and resid 4124 through 4132 removed outlier: 4.148A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.646A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) Processing helix chain 'G' and resid 4136 through 4154 removed outlier: 3.554A pdb=" N GLU G4152 " --> pdb=" O THR G4148 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4167 removed outlier: 3.502A pdb=" N ASN G4162 " --> pdb=" O PRO G4158 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU G4165 " --> pdb=" O ARG G4161 " (cutoff:3.500A) Processing helix chain 'G' and resid 4167 through 4174 removed outlier: 3.729A pdb=" N LEU G4171 " --> pdb=" O ALA G4167 " (cutoff:3.500A) Processing helix chain 'G' and resid 4200 through 4206 Processing helix chain 'G' and resid 4207 through 4222 removed outlier: 3.555A pdb=" N GLU G4212 " --> pdb=" O PRO G4208 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) Processing helix chain 'G' and resid 4228 through 4249 removed outlier: 3.738A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP G4240 " --> pdb=" O SER G4236 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE G4242 " --> pdb=" O CYS G4238 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) Processing helix chain 'G' and resid 4543 through 4558 removed outlier: 3.677A pdb=" N GLN G4547 " --> pdb=" O GLU G4543 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL G4549 " --> pdb=" O GLU G4545 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) Processing helix chain 'G' and resid 4558 through 4576 removed outlier: 3.731A pdb=" N LEU G4562 " --> pdb=" O ASN G4558 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN G4574 " --> pdb=" O ALA G4570 " (cutoff:3.500A) Processing helix chain 'G' and resid 4643 through 4665 removed outlier: 3.795A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N CYS G4657 " --> pdb=" O VAL G4653 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) Processing helix chain 'G' and resid 4667 through 4683 removed outlier: 3.534A pdb=" N ARG G4673 " --> pdb=" O VAL G4669 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU G4676 " --> pdb=" O LYS G4672 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4701 removed outlier: 3.611A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) Processing helix chain 'G' and resid 4702 through 4705 removed outlier: 3.571A pdb=" N VAL G4705 " --> pdb=" O ASP G4702 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4702 through 4705' Processing helix chain 'G' and resid 4720 through 4728 removed outlier: 3.950A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 4.213A 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 4745 through 4753 removed outlier: 5.024A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4786 Processing helix chain 'G' and resid 4786 through 4801 removed outlier: 3.512A pdb=" N LEU G4790 " --> pdb=" O ASP G4786 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N MET G4796 " --> pdb=" O LEU G4792 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N VAL G4797 " --> pdb=" O GLY G4793 " (cutoff:3.500A) removed outlier: 3.653A 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 4816 removed outlier: 3.877A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4810 through 4816' Processing helix chain 'G' and resid 4817 through 4819 No H-bonds generated for 'chain 'G' and resid 4817 through 4819' Processing helix chain 'G' and resid 4820 through 4833 removed outlier: 3.563A pdb=" N ARG G4824 " --> pdb=" O VAL G4820 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N THR G4825 " --> pdb=" O LYS G4821 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE G4826 " --> pdb=" O THR G4822 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N SER G4829 " --> pdb=" O THR G4825 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASN G4833 " --> pdb=" O SER G4829 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.162A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N GLY G4842 " --> pdb=" O VAL G4838 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N VAL G4846 " --> pdb=" O GLY G4842 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4859 through 4863 removed outlier: 3.579A pdb=" N PHE G4862 " --> pdb=" O PHE G4859 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N TYR G4863 " --> pdb=" O ARG G4860 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4859 through 4863' Processing helix chain 'G' and resid 4878 through 4894 removed outlier: 4.058A pdb=" N CYS G4882 " --> pdb=" O ASP G4878 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N HIS G4886 " --> pdb=" O CYS G4882 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLY G4894 " --> pdb=" O GLY G4890 " (cutoff:3.500A) Processing helix chain 'G' and resid 4909 through 4925 removed outlier: 3.548A pdb=" N VAL G4914 " --> pdb=" O GLU G4910 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N VAL G4915 " --> pdb=" O LEU G4911 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE G4918 " --> pdb=" O VAL G4914 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE G4925 " --> pdb=" O PHE G4921 " (cutoff:3.500A) Processing helix chain 'G' and resid 4926 through 4957 removed outlier: 3.618A pdb=" N ALA G4930 " --> pdb=" O VAL G4926 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE G4932 " --> pdb=" O LEU G4928 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ILE G4937 " --> pdb=" O GLN G4933 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU G4943 " --> pdb=" O ALA G4939 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ARG G4944 " --> pdb=" O PHE G4940 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASP G4945 " --> pdb=" O GLY G4941 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN G4946 " --> pdb=" O GLU G4942 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N MET G4954 " --> pdb=" O VAL G4950 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU G4955 " --> pdb=" O LYS G4951 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS G4957 " --> pdb=" O ASP G4953 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4969 removed outlier: 4.287A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP G4969 " --> pdb=" O SER G4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4964 through 4969' Processing helix chain 'G' and resid 4973 through 4981 Processing helix chain 'G' and resid 4986 through 4997 removed outlier: 3.581A pdb=" N ILE G4996 " --> pdb=" O LEU G4992 " (cutoff:3.500A) Processing helix chain 'G' and resid 5006 through 5017 removed outlier: 3.599A pdb=" N MET G5013 " --> pdb=" O TYR G5009 " (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 27 through 30 removed outlier: 3.810A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) 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 27 through 30 removed outlier: 3.810A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) 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 27 through 30 removed outlier: 3.811A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) 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 27 through 30 removed outlier: 3.810A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 48 through 51 removed outlier: 5.382A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N GLU B 19 " --> pdb=" O ILE B 205 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 67 through 73 removed outlier: 5.342A pdb=" N LEU B 69 " --> pdb=" O ARG B 110 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG B 110 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN B 71 " --> pdb=" O LEU B 108 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N MET B 116 " --> pdb=" O HIS B 111 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 67 through 73 removed outlier: 5.342A pdb=" N LEU B 69 " --> pdb=" O ARG B 110 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG B 110 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN B 71 " --> pdb=" O LEU B 108 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL B 172 " --> pdb=" O THR B 149 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 181 through 184 Processing sheet with id=AB4, first strand: chain 'B' and resid 280 through 284 removed outlier: 3.538A pdb=" N PHE B 389 " --> pdb=" O PHE B 223 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 230 through 233 removed outlier: 5.913A pdb=" N VAL B 245 " --> pdb=" O ALA B 376 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA B 376 " --> pdb=" O VAL B 245 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS B 374 " --> pdb=" O TYR B 247 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 290 through 293 Processing sheet with id=AB7, first strand: chain 'B' and resid 314 through 317 Processing sheet with id=AB8, first strand: chain 'B' and resid 634 through 639 removed outlier: 3.976A pdb=" N GLN B 634 " --> pdb=" O HIS B1640 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN B 636 " --> pdb=" O ALA B1638 " (cutoff:3.500A) removed outlier: 3.838A 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: 4.001A pdb=" N VAL B 781 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE B 644 " --> pdb=" O VAL B 781 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 767 through 769 removed outlier: 3.709A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N VAL B 668 " --> pdb=" O ASP B 742 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TRP B 662 " --> pdb=" O LEU B 748 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 830 through 831 removed outlier: 3.500A pdb=" N GLU B1091 " --> pdb=" O ASN B1203 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 938 through 941 Processing sheet with id=AC4, first strand: chain 'B' and resid 1136 through 1138 removed outlier: 3.525A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER B1604 " --> pdb=" O LYS B1240 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 1255 through 1259 removed outlier: 4.103A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA B1273 " --> pdb=" O GLU B1256 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 1459 through 1461 removed outlier: 4.277A pdb=" N UNK B1287 " --> pdb=" O UNK B1460 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 1293 through 1294 Processing sheet with id=AC8, first strand: chain 'B' and resid 1515 through 1516 Processing sheet with id=AC9, first strand: chain 'B' and resid 1734 through 1736 Processing sheet with id=AD1, first strand: chain 'B' and resid 4178 through 4184 Processing sheet with id=AD2, first strand: chain 'B' and resid 4580 through 4583 Processing sheet with id=AD3, first strand: chain 'E' and resid 48 through 51 removed outlier: 5.383A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N GLU E 19 " --> pdb=" O ILE E 205 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'E' and resid 67 through 73 removed outlier: 5.343A pdb=" N LEU E 69 " --> pdb=" O ARG E 110 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG E 110 " --> pdb=" O LEU E 69 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N GLN E 71 " --> pdb=" O LEU E 108 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N MET E 116 " --> pdb=" O HIS E 111 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'E' and resid 67 through 73 removed outlier: 5.343A pdb=" N LEU E 69 " --> pdb=" O ARG E 110 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG E 110 " --> pdb=" O LEU E 69 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N GLN E 71 " --> pdb=" O LEU E 108 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL E 172 " --> pdb=" O THR E 149 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 181 through 184 Processing sheet with id=AD7, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.538A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 230 through 233 removed outlier: 5.913A pdb=" N VAL E 245 " --> pdb=" O ALA E 376 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA E 376 " --> pdb=" O VAL E 245 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS E 374 " --> pdb=" O TYR E 247 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 290 through 293 Processing sheet with id=AE1, first strand: chain 'E' and resid 314 through 317 Processing sheet with id=AE2, first strand: chain 'E' and resid 634 through 639 removed outlier: 3.976A pdb=" N GLN E 634 " --> pdb=" O HIS E1640 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN E 636 " --> pdb=" O ALA E1638 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG E1646 " --> pdb=" O ILE E1641 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 713 through 716 removed outlier: 4.001A pdb=" N VAL E 781 " --> pdb=" O ILE E 644 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE E 644 " --> pdb=" O VAL E 781 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 767 through 769 removed outlier: 3.709A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL E 668 " --> pdb=" O ASP E 742 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TRP E 662 " --> pdb=" O LEU E 748 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 830 through 831 removed outlier: 3.500A pdb=" N GLU E1091 " --> pdb=" O ASN E1203 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 938 through 941 Processing sheet with id=AE7, first strand: chain 'E' and resid 1136 through 1138 removed outlier: 3.525A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N SER E1604 " --> pdb=" O LYS E1240 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 1255 through 1259 removed outlier: 4.103A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA E1273 " --> pdb=" O GLU E1256 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'E' and resid 1459 through 1461 removed outlier: 4.279A pdb=" N UNK E1287 " --> pdb=" O UNK E1460 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 1293 through 1294 Processing sheet with id=AF2, first strand: chain 'E' and resid 1515 through 1516 Processing sheet with id=AF3, first strand: chain 'E' and resid 1734 through 1736 Processing sheet with id=AF4, first strand: chain 'E' and resid 4178 through 4184 Processing sheet with id=AF5, first strand: chain 'E' and resid 4580 through 4583 Processing sheet with id=AF6, first strand: chain 'I' and resid 48 through 51 removed outlier: 5.382A pdb=" N LEU I 22 " --> pdb=" O LEU I 37 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N GLU I 19 " --> pdb=" O ILE I 205 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'I' and resid 67 through 73 removed outlier: 5.342A pdb=" N LEU I 69 " --> pdb=" O ARG I 110 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG I 110 " --> pdb=" O LEU I 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN I 71 " --> pdb=" O LEU I 108 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N MET I 116 " --> pdb=" O HIS I 111 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'I' and resid 67 through 73 removed outlier: 5.342A pdb=" N LEU I 69 " --> pdb=" O ARG I 110 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N ARG I 110 " --> pdb=" O LEU I 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN I 71 " --> pdb=" O LEU I 108 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL I 172 " --> pdb=" O THR I 149 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 181 through 184 Processing sheet with id=AG1, first strand: chain 'I' and resid 280 through 284 removed outlier: 3.538A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'I' and resid 230 through 233 removed outlier: 5.912A pdb=" N VAL I 245 " --> pdb=" O ALA I 376 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA I 376 " --> pdb=" O VAL I 245 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS I 374 " --> pdb=" O TYR I 247 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'I' and resid 290 through 293 Processing sheet with id=AG4, first strand: chain 'I' and resid 314 through 317 Processing sheet with id=AG5, first strand: chain 'I' and resid 634 through 639 removed outlier: 3.976A pdb=" N GLN I 634 " --> pdb=" O HIS I1640 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN I 636 " --> pdb=" O ALA I1638 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG I1646 " --> pdb=" O ILE I1641 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'I' and resid 713 through 716 removed outlier: 4.001A pdb=" N VAL I 781 " --> pdb=" O ILE I 644 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE I 644 " --> pdb=" O VAL I 781 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'I' and resid 767 through 769 removed outlier: 3.708A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL I 668 " --> pdb=" O ASP I 742 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TRP I 662 " --> pdb=" O LEU I 748 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'I' and resid 830 through 831 removed outlier: 3.500A pdb=" N GLU I1091 " --> pdb=" O ASN I1203 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'I' and resid 938 through 941 Processing sheet with id=AH1, first strand: chain 'I' and resid 1136 through 1138 removed outlier: 3.525A pdb=" N VAL I1123 " --> pdb=" O TRP I1132 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER I1604 " --> pdb=" O LYS I1240 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'I' and resid 1255 through 1259 removed outlier: 4.103A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA I1273 " --> pdb=" O GLU I1256 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'I' and resid 1459 through 1461 removed outlier: 4.278A pdb=" N UNK I1287 " --> pdb=" O UNK I1460 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'I' and resid 1293 through 1294 Processing sheet with id=AH5, first strand: chain 'I' and resid 1515 through 1516 Processing sheet with id=AH6, first strand: chain 'I' and resid 1734 through 1736 Processing sheet with id=AH7, first strand: chain 'I' and resid 4178 through 4184 Processing sheet with id=AH8, first strand: chain 'I' and resid 4580 through 4583 Processing sheet with id=AH9, first strand: chain 'G' and resid 48 through 51 removed outlier: 5.382A pdb=" N LEU G 22 " --> pdb=" O LEU G 37 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N GLU G 19 " --> pdb=" O ILE G 205 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'G' and resid 67 through 73 removed outlier: 5.343A pdb=" N LEU G 69 " --> pdb=" O ARG G 110 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ARG G 110 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN G 71 " --> pdb=" O LEU G 108 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N MET G 116 " --> pdb=" O HIS G 111 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'G' and resid 67 through 73 removed outlier: 5.343A pdb=" N LEU G 69 " --> pdb=" O ARG G 110 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N ARG G 110 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLN G 71 " --> pdb=" O LEU G 108 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL G 172 " --> pdb=" O THR G 149 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'G' and resid 181 through 184 Processing sheet with id=AI4, first strand: chain 'G' and resid 280 through 284 removed outlier: 3.537A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'G' and resid 230 through 233 removed outlier: 5.912A pdb=" N VAL G 245 " --> pdb=" O ALA G 376 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ALA G 376 " --> pdb=" O VAL G 245 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS G 374 " --> pdb=" O TYR G 247 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'G' and resid 290 through 293 Processing sheet with id=AI7, first strand: chain 'G' and resid 314 through 317 Processing sheet with id=AI8, first strand: chain 'G' and resid 634 through 639 removed outlier: 3.976A pdb=" N GLN G 634 " --> pdb=" O HIS G1640 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN G 636 " --> pdb=" O ALA G1638 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ARG G1646 " --> pdb=" O ILE G1641 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'G' and resid 713 through 716 removed outlier: 4.001A pdb=" N VAL G 781 " --> pdb=" O ILE G 644 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE G 644 " --> pdb=" O VAL G 781 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'G' and resid 767 through 769 removed outlier: 3.709A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL G 668 " --> pdb=" O ASP G 742 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TRP G 662 " --> pdb=" O LEU G 748 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'G' and resid 830 through 831 removed outlier: 3.501A pdb=" N GLU G1091 " --> pdb=" O ASN G1203 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'G' and resid 938 through 941 Processing sheet with id=AJ4, first strand: chain 'G' and resid 1136 through 1138 removed outlier: 3.525A pdb=" N VAL G1123 " --> pdb=" O TRP G1132 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER G1604 " --> pdb=" O LYS G1240 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'G' and resid 1255 through 1259 removed outlier: 4.103A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA G1273 " --> pdb=" O GLU G1256 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'G' and resid 1459 through 1461 removed outlier: 4.278A pdb=" N UNK G1287 " --> pdb=" O UNK G1460 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'G' and resid 1293 through 1294 Processing sheet with id=AJ8, first strand: chain 'G' and resid 1515 through 1516 Processing sheet with id=AJ9, first strand: chain 'G' and resid 1734 through 1736 Processing sheet with id=AK1, first strand: chain 'G' and resid 4178 through 4184 Processing sheet with id=AK2, first strand: chain 'G' and resid 4580 through 4583 4704 hydrogen bonds defined for protein. 13512 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: 83.94 Time building geometry restraints manager: 35.86 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: 40609 1.34 - 1.46: 24129 1.46 - 1.58: 57254 1.58 - 1.70: 0 1.70 - 1.82: 1020 Bond restraints: 123012 Sorted by residual: bond pdb=" C MET B1573 " pdb=" N PRO B1574 " ideal model delta sigma weight residual 1.326 1.366 -0.040 1.44e-02 4.82e+03 7.78e+00 bond pdb=" C MET G1573 " pdb=" N PRO G1574 " ideal model delta sigma weight residual 1.326 1.366 -0.040 1.44e-02 4.82e+03 7.78e+00 bond pdb=" C MET E1573 " pdb=" N PRO E1574 " ideal model delta sigma weight residual 1.326 1.366 -0.039 1.44e-02 4.82e+03 7.51e+00 bond pdb=" C MET I1573 " pdb=" N PRO I1574 " ideal model delta sigma weight residual 1.326 1.365 -0.039 1.44e-02 4.82e+03 7.43e+00 bond pdb=" C ALA E 727 " pdb=" N ARG E 728 " ideal model delta sigma weight residual 1.331 1.383 -0.052 2.07e-02 2.33e+03 6.24e+00 ... (remaining 123007 not shown) Histogram of bond angle deviations from ideal: 97.73 - 105.84: 2700 105.84 - 113.95: 70401 113.95 - 122.07: 69404 122.07 - 130.18: 24532 130.18 - 138.29: 683 Bond angle restraints: 167720 Sorted by residual: angle pdb=" C VAL G4666 " pdb=" N PRO G4667 " pdb=" CA PRO G4667 " ideal model delta sigma weight residual 119.84 110.49 9.35 1.25e+00 6.40e-01 5.60e+01 angle pdb=" C VAL B4666 " pdb=" N PRO B4667 " pdb=" CA PRO B4667 " ideal model delta sigma weight residual 119.84 110.51 9.33 1.25e+00 6.40e-01 5.57e+01 angle pdb=" C VAL E4666 " pdb=" N PRO E4667 " pdb=" CA PRO E4667 " ideal model delta sigma weight residual 119.84 110.51 9.33 1.25e+00 6.40e-01 5.57e+01 angle pdb=" C VAL I4666 " pdb=" N PRO I4667 " pdb=" CA PRO I4667 " ideal model delta sigma weight residual 119.84 110.51 9.33 1.25e+00 6.40e-01 5.57e+01 angle pdb=" C ASP I1828 " pdb=" N PRO I1829 " pdb=" CA PRO I1829 " ideal model delta sigma weight residual 119.89 126.20 -6.31 1.02e+00 9.61e-01 3.82e+01 ... (remaining 167715 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.89: 70283 15.89 - 31.78: 2384 31.78 - 47.67: 617 47.67 - 63.56: 40 63.56 - 79.45: 100 Dihedral angle restraints: 73424 sinusoidal: 23656 harmonic: 49768 Sorted by residual: dihedral pdb=" CA GLY I2343 " pdb=" C GLY I2343 " pdb=" N GLU I2344 " pdb=" CA GLU I2344 " ideal model delta harmonic sigma weight residual -180.00 -121.88 -58.12 0 5.00e+00 4.00e-02 1.35e+02 dihedral pdb=" CA GLY B2343 " pdb=" C GLY B2343 " pdb=" N GLU B2344 " pdb=" CA GLU B2344 " ideal model delta harmonic sigma weight residual -180.00 -121.89 -58.11 0 5.00e+00 4.00e-02 1.35e+02 dihedral pdb=" CA GLY E2343 " pdb=" C GLY E2343 " pdb=" N GLU E2344 " pdb=" CA GLU E2344 " ideal model delta harmonic sigma weight residual -180.00 -121.95 -58.05 0 5.00e+00 4.00e-02 1.35e+02 ... (remaining 73421 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 17533 0.077 - 0.154: 1853 0.154 - 0.230: 166 0.230 - 0.307: 34 0.307 - 0.384: 14 Chirality restraints: 19600 Sorted by residual: chirality pdb=" CG LEU G 131 " pdb=" CB LEU G 131 " pdb=" CD1 LEU G 131 " pdb=" CD2 LEU G 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.68e+00 chirality pdb=" CG LEU B 131 " pdb=" CB LEU B 131 " pdb=" CD1 LEU B 131 " pdb=" CD2 LEU B 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.66e+00 chirality pdb=" CG LEU I 131 " pdb=" CB LEU I 131 " pdb=" CD1 LEU I 131 " pdb=" CD2 LEU I 131 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.64e+00 ... (remaining 19597 not shown) Planarity restraints: 22092 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL E4666 " 0.071 5.00e-02 4.00e+02 1.07e-01 1.84e+01 pdb=" N PRO E4667 " -0.186 5.00e-02 4.00e+02 pdb=" CA PRO E4667 " 0.051 5.00e-02 4.00e+02 pdb=" CD PRO E4667 " 0.064 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL G4666 " -0.070 5.00e-02 4.00e+02 1.07e-01 1.84e+01 pdb=" N PRO G4667 " 0.185 5.00e-02 4.00e+02 pdb=" CA PRO G4667 " -0.051 5.00e-02 4.00e+02 pdb=" CD PRO G4667 " -0.064 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL B4666 " 0.071 5.00e-02 4.00e+02 1.07e-01 1.84e+01 pdb=" N PRO B4667 " -0.185 5.00e-02 4.00e+02 pdb=" CA PRO B4667 " 0.051 5.00e-02 4.00e+02 pdb=" CD PRO B4667 " 0.064 5.00e-02 4.00e+02 ... (remaining 22089 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 12 2.08 - 2.78: 30485 2.78 - 3.49: 151334 3.49 - 4.19: 261043 4.19 - 4.90: 439017 Nonbonded interactions: 881891 Sorted by model distance: nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK I3557 " pdb=" CB UNK I3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK E3557 " pdb=" CB UNK E3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.374 3.440 nonbonded pdb=" CB UNK B1297 " pdb=" O UNK B1452 " model vdw 1.374 3.440 ... (remaining 881886 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: 2.850 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.540 Construct map_model_manager: 0.080 Extract box with map and model: 18.170 Check model and map are aligned: 1.330 Set scattering table: 0.850 Process input model: 287.490 Find NCS groups from input model: 6.330 Set up NCS constraints: 0.620 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.230 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 320.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7797 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 123012 Z= 0.297 Angle : 0.890 18.222 167720 Z= 0.461 Chirality : 0.050 0.384 19600 Planarity : 0.007 0.107 22092 Dihedral : 9.922 79.450 41064 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.18 % Allowed : 10.25 % Favored : 89.57 % Rotamer: Outliers : 0.50 % Allowed : 2.57 % Favored : 96.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.38 % 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: -5.47 (0.05), residues: 13356 helix: -4.19 (0.03), residues: 5672 sheet: -2.29 (0.15), residues: 1132 loop : -3.33 (0.06), residues: 6552 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP G5019 HIS 0.008 0.002 HIS B4978 PHE 0.032 0.003 PHE E1748 TYR 0.029 0.002 TYR B1712 ARG 0.011 0.001 ARG E4913 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2309 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 2257 time to evaluate : 9.497 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 31 GLN cc_start: 0.8989 (tt0) cc_final: 0.8700 (tt0) REVERT: F 47 LYS cc_start: 0.9285 (mttt) cc_final: 0.8965 (mmtm) REVERT: F 103 LEU cc_start: 0.9234 (tp) cc_final: 0.8987 (tt) REVERT: F 106 LEU cc_start: 0.8224 (mt) cc_final: 0.7909 (pt) REVERT: A 4 ILE cc_start: 0.9068 (mm) cc_final: 0.8590 (mt) REVERT: A 30 LEU cc_start: 0.9376 (tp) cc_final: 0.9069 (mt) REVERT: A 47 LYS cc_start: 0.9289 (mttt) cc_final: 0.8996 (mmtm) REVERT: H 4 ILE cc_start: 0.9081 (mm) cc_final: 0.8874 (mt) REVERT: H 30 LEU cc_start: 0.9411 (tp) cc_final: 0.9092 (mt) REVERT: H 47 LYS cc_start: 0.9295 (mttt) cc_final: 0.9001 (mmtm) REVERT: J 4 ILE cc_start: 0.9080 (mm) cc_final: 0.8614 (mt) REVERT: J 30 LEU cc_start: 0.9392 (tp) cc_final: 0.9092 (mt) REVERT: J 47 LYS cc_start: 0.9288 (mttt) cc_final: 0.8991 (mmtm) REVERT: B 78 LEU cc_start: 0.9608 (tp) cc_final: 0.9384 (tp) REVERT: B 205 ILE cc_start: 0.9545 (tp) cc_final: 0.9337 (tp) REVERT: B 481 GLU cc_start: 0.6950 (mm-30) cc_final: 0.6659 (mm-30) REVERT: B 591 ASP cc_start: 0.9112 (t0) cc_final: 0.8646 (t0) REVERT: B 1236 THR cc_start: 0.8052 (p) cc_final: 0.7832 (p) REVERT: B 1637 MET cc_start: 0.7583 (ptm) cc_final: 0.7283 (ptm) REVERT: B 1655 GLU cc_start: 0.8231 (tp30) cc_final: 0.7628 (tt0) REVERT: B 1713 ASP cc_start: 0.7497 (t70) cc_final: 0.7126 (t70) REVERT: B 1862 ILE cc_start: 0.9389 (pt) cc_final: 0.9155 (tt) REVERT: B 2120 MET cc_start: 0.8897 (mtp) cc_final: 0.8577 (mtm) REVERT: B 2347 GLU cc_start: 0.8140 (pp20) cc_final: 0.7488 (tm-30) REVERT: B 2356 LEU cc_start: 0.9487 (mt) cc_final: 0.9274 (mp) REVERT: B 2358 ILE cc_start: 0.9389 (pp) cc_final: 0.9098 (tp) REVERT: B 3675 ASP cc_start: 0.8187 (m-30) cc_final: 0.7854 (m-30) REVERT: B 3711 THR cc_start: 0.9130 (m) cc_final: 0.8832 (p) REVERT: B 3731 LYS cc_start: 0.9134 (mtpp) cc_final: 0.8914 (mtpp) REVERT: B 3751 VAL cc_start: 0.8503 (t) cc_final: 0.7140 (p) REVERT: B 3805 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8934 (pp) REVERT: B 3838 THR cc_start: 0.9274 (m) cc_final: 0.8925 (p) REVERT: B 3882 GLN cc_start: 0.9085 (tt0) cc_final: 0.8630 (tm-30) REVERT: B 4629 TYR cc_start: 0.7500 (m-80) cc_final: 0.6488 (m-80) REVERT: B 4682 GLU cc_start: 0.8759 (tp30) cc_final: 0.8086 (tp30) REVERT: B 4798 MET cc_start: 0.9029 (mmm) cc_final: 0.8509 (mpp) REVERT: B 4801 LEU cc_start: 0.9226 (mm) cc_final: 0.8993 (tp) REVERT: B 4835 LYS cc_start: 0.8409 (mttp) cc_final: 0.7973 (tppt) REVERT: B 4938 ASP cc_start: 0.8765 (t0) cc_final: 0.8545 (t70) REVERT: B 4945 ASP cc_start: 0.8174 (t70) cc_final: 0.7845 (t0) REVERT: B 4989 MET cc_start: 0.7876 (tmt) cc_final: 0.7473 (tmm) REVERT: B 4993 MET cc_start: 0.8500 (mtp) cc_final: 0.8296 (mtm) REVERT: E 15 ARG cc_start: 0.8044 (mtt90) cc_final: 0.7743 (mtp85) REVERT: E 78 LEU cc_start: 0.9609 (tp) cc_final: 0.9373 (tp) REVERT: E 205 ILE cc_start: 0.9535 (tp) cc_final: 0.9328 (tp) REVERT: E 481 GLU cc_start: 0.6940 (mm-30) cc_final: 0.6646 (mm-30) REVERT: E 591 ASP cc_start: 0.9116 (t0) cc_final: 0.8619 (t0) REVERT: E 938 HIS cc_start: 0.7519 (m-70) cc_final: 0.7258 (t70) REVERT: E 1236 THR cc_start: 0.8169 (p) cc_final: 0.7968 (p) REVERT: E 1637 MET cc_start: 0.7544 (ptm) cc_final: 0.7222 (ptm) REVERT: E 1655 GLU cc_start: 0.8181 (tp30) cc_final: 0.7547 (tt0) REVERT: E 1713 ASP cc_start: 0.7558 (t70) cc_final: 0.7179 (t70) REVERT: E 1862 ILE cc_start: 0.9406 (pt) cc_final: 0.9134 (tt) REVERT: E 2120 MET cc_start: 0.8907 (mtp) cc_final: 0.8576 (mtm) REVERT: E 2347 GLU cc_start: 0.8152 (pp20) cc_final: 0.7473 (tm-30) REVERT: E 2356 LEU cc_start: 0.9500 (mt) cc_final: 0.9291 (mp) REVERT: E 2358 ILE cc_start: 0.9400 (pp) cc_final: 0.9124 (tp) REVERT: E 3675 ASP cc_start: 0.8306 (m-30) cc_final: 0.8071 (m-30) REVERT: E 3711 THR cc_start: 0.9136 (m) cc_final: 0.8838 (p) REVERT: E 3731 LYS cc_start: 0.9134 (mtpp) cc_final: 0.8908 (mtpp) REVERT: E 3751 VAL cc_start: 0.8509 (t) cc_final: 0.7170 (p) REVERT: E 3805 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8926 (pp) REVERT: E 3838 THR cc_start: 0.9272 (m) cc_final: 0.8933 (p) REVERT: E 3882 GLN cc_start: 0.9075 (tt0) cc_final: 0.8631 (tm-30) REVERT: E 4682 GLU cc_start: 0.8751 (tp30) cc_final: 0.8079 (tp30) REVERT: E 4798 MET cc_start: 0.9007 (mmm) cc_final: 0.8531 (mpp) REVERT: E 4823 LEU cc_start: 0.9299 (mp) cc_final: 0.9086 (mt) REVERT: E 4835 LYS cc_start: 0.8404 (mttp) cc_final: 0.7977 (tppt) REVERT: E 4945 ASP cc_start: 0.8079 (t70) cc_final: 0.7753 (t0) REVERT: E 4989 MET cc_start: 0.7865 (tmt) cc_final: 0.7470 (tmm) REVERT: E 4993 MET cc_start: 0.8499 (mtp) cc_final: 0.8296 (mtm) REVERT: I 78 LEU cc_start: 0.9592 (tp) cc_final: 0.9352 (tp) REVERT: I 205 ILE cc_start: 0.9549 (tp) cc_final: 0.9341 (tp) REVERT: I 481 GLU cc_start: 0.6940 (mm-30) cc_final: 0.6648 (mm-30) REVERT: I 591 ASP cc_start: 0.9116 (t0) cc_final: 0.8653 (t0) REVERT: I 1236 THR cc_start: 0.8117 (p) cc_final: 0.7898 (p) REVERT: I 1637 MET cc_start: 0.7573 (ptm) cc_final: 0.7280 (ptm) REVERT: I 1655 GLU cc_start: 0.8236 (tp30) cc_final: 0.7631 (tt0) REVERT: I 1713 ASP cc_start: 0.7566 (t70) cc_final: 0.7196 (t70) REVERT: I 1862 ILE cc_start: 0.9384 (pt) cc_final: 0.9107 (tt) REVERT: I 2120 MET cc_start: 0.8906 (mtp) cc_final: 0.8596 (mtm) REVERT: I 2347 GLU cc_start: 0.8128 (pp20) cc_final: 0.7462 (tm-30) REVERT: I 2356 LEU cc_start: 0.9497 (mt) cc_final: 0.9282 (mp) REVERT: I 2358 ILE cc_start: 0.9388 (pp) cc_final: 0.9105 (tp) REVERT: I 3675 ASP cc_start: 0.8183 (m-30) cc_final: 0.7846 (m-30) REVERT: I 3711 THR cc_start: 0.9127 (m) cc_final: 0.8832 (p) REVERT: I 3751 VAL cc_start: 0.8494 (t) cc_final: 0.7720 (p) REVERT: I 3756 LYS cc_start: 0.9113 (ttmp) cc_final: 0.8354 (mtmt) REVERT: I 3805 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8908 (pp) REVERT: I 3838 THR cc_start: 0.9307 (m) cc_final: 0.8953 (p) REVERT: I 3882 GLN cc_start: 0.9122 (tt0) cc_final: 0.8660 (tm-30) REVERT: I 4629 TYR cc_start: 0.7520 (m-80) cc_final: 0.6502 (m-80) REVERT: I 4682 GLU cc_start: 0.8751 (tp30) cc_final: 0.8113 (tp30) REVERT: I 4798 MET cc_start: 0.9016 (mmm) cc_final: 0.8490 (mpp) REVERT: I 4835 LYS cc_start: 0.8406 (mttp) cc_final: 0.7974 (tppt) REVERT: I 4860 ARG cc_start: 0.8331 (ttp-110) cc_final: 0.8115 (ttp-110) REVERT: I 4938 ASP cc_start: 0.8765 (t0) cc_final: 0.8535 (t70) REVERT: I 4945 ASP cc_start: 0.8291 (t70) cc_final: 0.7962 (t0) REVERT: I 4989 MET cc_start: 0.7877 (tmt) cc_final: 0.7461 (tmm) REVERT: G 78 LEU cc_start: 0.9617 (tp) cc_final: 0.9394 (tp) REVERT: G 80 GLU cc_start: 0.8494 (tp30) cc_final: 0.8167 (tp30) REVERT: G 205 ILE cc_start: 0.9528 (tp) cc_final: 0.9315 (tp) REVERT: G 481 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6948 (mm-30) REVERT: G 591 ASP cc_start: 0.9116 (t0) cc_final: 0.8632 (t0) REVERT: G 1236 THR cc_start: 0.8056 (p) cc_final: 0.7838 (p) REVERT: G 1637 MET cc_start: 0.7575 (ptm) cc_final: 0.7280 (ptm) REVERT: G 1655 GLU cc_start: 0.8233 (tp30) cc_final: 0.7635 (tt0) REVERT: G 1713 ASP cc_start: 0.7549 (t70) cc_final: 0.7166 (t70) REVERT: G 2120 MET cc_start: 0.8908 (mtp) cc_final: 0.8574 (mtm) REVERT: G 2178 MET cc_start: 0.9122 (ttt) cc_final: 0.8920 (tpp) REVERT: G 2347 GLU cc_start: 0.8025 (pp20) cc_final: 0.7429 (tm-30) REVERT: G 2358 ILE cc_start: 0.9320 (pp) cc_final: 0.8907 (tp) REVERT: G 3675 ASP cc_start: 0.8298 (m-30) cc_final: 0.7948 (m-30) REVERT: G 3711 THR cc_start: 0.9129 (m) cc_final: 0.8854 (p) REVERT: G 3731 LYS cc_start: 0.9165 (mtpp) cc_final: 0.8943 (mtpp) REVERT: G 3751 VAL cc_start: 0.8600 (t) cc_final: 0.7295 (p) REVERT: G 3805 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8954 (pp) REVERT: G 3838 THR cc_start: 0.9245 (m) cc_final: 0.8927 (p) REVERT: G 3882 GLN cc_start: 0.9113 (tt0) cc_final: 0.8751 (tm-30) REVERT: G 4097 MET cc_start: 0.8917 (mmp) cc_final: 0.8691 (mmm) REVERT: G 4138 ASP cc_start: 0.7955 (p0) cc_final: 0.7739 (p0) REVERT: G 4682 GLU cc_start: 0.8728 (tp30) cc_final: 0.8077 (tp30) REVERT: G 4798 MET cc_start: 0.9056 (mmm) cc_final: 0.8577 (mpp) REVERT: G 4801 LEU cc_start: 0.9248 (mm) cc_final: 0.9002 (tp) REVERT: G 4823 LEU cc_start: 0.9282 (mp) cc_final: 0.9051 (mt) REVERT: G 4835 LYS cc_start: 0.8418 (mttp) cc_final: 0.7970 (tppt) REVERT: G 4860 ARG cc_start: 0.8318 (ttp-110) cc_final: 0.8117 (ttp-110) REVERT: G 4938 ASP cc_start: 0.8709 (t0) cc_final: 0.8461 (t70) REVERT: G 4945 ASP cc_start: 0.8180 (t70) cc_final: 0.7876 (t0) REVERT: G 4985 LEU cc_start: 0.9195 (tt) cc_final: 0.8993 (pp) REVERT: G 4989 MET cc_start: 0.7952 (tmt) cc_final: 0.7570 (tmm) REVERT: G 4993 MET cc_start: 0.8391 (mtp) cc_final: 0.8175 (mtm) outliers start: 52 outliers final: 20 residues processed: 2301 average time/residue: 1.0502 time to fit residues: 4163.4377 Evaluate side-chains 1198 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1174 time to evaluate : 9.363 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 719 LEU Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 719 LEU Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 719 LEU Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 719 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 4081 VAL 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: 10.0000 chunk 10 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 0.0470 chunk 12 optimal weight: 9.9990 chunk 19 optimal weight: 8.9990 chunk 23 optimal weight: 10.0000 chunk 36 optimal weight: 7.9990 chunk 11 optimal weight: 0.0870 overall best weight: 5.4262 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 HIS F 70 GLN F 87 HIS ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 70 GLN A 87 HIS ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 70 GLN H 87 HIS ** J 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 70 GLN J 87 HIS ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS B 138 GLN ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 273 HIS ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 380 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 ASN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1158 ASN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN B1663 HIS ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1928 GLN B2005 GLN B2127 GLN B2291 GLN B2349 ASN B2884 ASN B3771 HIS B3781 GLN B3830 GLN B3896 ASN ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4142 ASN B4153 HIS B4553 ASN B4806 ASN B4864 ASN B5003 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS E 138 GLN ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 273 HIS ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 GLN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 949 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN E1663 HIS ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1928 GLN E2005 GLN E2127 GLN E2291 GLN E2349 ASN E2441 HIS E2884 ASN E3771 HIS E3781 GLN E3830 GLN E3896 ASN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4142 ASN E4153 HIS E4553 ASN E4806 ASN E4864 ASN ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS I 138 GLN ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 273 HIS ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 380 GLN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 949 ASN ** I1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1158 ASN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN I1660 GLN I1663 HIS ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1928 GLN I2005 GLN I2127 GLN I2291 GLN I2349 ASN I2884 ASN I3771 HIS I3781 GLN I3830 GLN I3896 ASN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4142 ASN I4153 HIS I4553 ASN I4806 ASN I4864 ASN I5003 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS G 138 GLN ** G 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 273 HIS ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 949 ASN ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1158 ASN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN G1663 HIS ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1928 GLN G2005 GLN G2127 GLN G2291 GLN G2349 ASN G2441 HIS G2884 ASN G3771 HIS G3781 GLN G3830 GLN G3896 ASN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4142 ASN G4153 HIS G4806 ASN G4864 ASN G4973 HIS G5003 HIS Total number of N/Q/H flips: 110 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 0.2658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.076 123012 Z= 0.381 Angle : 0.791 12.898 167720 Z= 0.406 Chirality : 0.043 0.274 19600 Planarity : 0.006 0.085 22092 Dihedral : 6.150 56.601 18096 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.06 % Favored : 88.79 % Rotamer: Outliers : 2.12 % Allowed : 8.99 % Favored : 88.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.27 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.60 (0.06), residues: 13356 helix: -1.95 (0.06), residues: 5832 sheet: -1.87 (0.15), residues: 1172 loop : -2.92 (0.07), residues: 6352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP E1143 HIS 0.009 0.002 HIS E3994 PHE 0.034 0.002 PHE I4807 TYR 0.043 0.002 TYR E1712 ARG 0.012 0.001 ARG I1036 *********************** 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 1377 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1158 time to evaluate : 8.670 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: F 47 LYS cc_start: 0.9308 (mttt) cc_final: 0.8965 (mmtm) REVERT: A 47 LYS cc_start: 0.9285 (mttt) cc_final: 0.9001 (mmtm) REVERT: H 47 LYS cc_start: 0.9293 (mttt) cc_final: 0.9004 (mmtm) REVERT: J 47 LYS cc_start: 0.9279 (mttt) cc_final: 0.8989 (mmtm) REVERT: B 205 ILE cc_start: 0.9535 (tp) cc_final: 0.9272 (tp) REVERT: B 591 ASP cc_start: 0.9363 (t0) cc_final: 0.9046 (t0) REVERT: B 667 MET cc_start: 0.7946 (tpt) cc_final: 0.7665 (tpp) REVERT: B 1100 MET cc_start: 0.7963 (ptp) cc_final: 0.7437 (ptp) REVERT: B 1652 GLU cc_start: 0.8679 (OUTLIER) cc_final: 0.8177 (tp30) REVERT: B 1655 GLU cc_start: 0.8327 (tp30) cc_final: 0.7923 (tt0) REVERT: B 1713 ASP cc_start: 0.7615 (t70) cc_final: 0.7207 (t0) REVERT: B 2153 MET cc_start: 0.9288 (mmp) cc_final: 0.9078 (mmm) REVERT: B 2161 GLN cc_start: 0.8636 (OUTLIER) cc_final: 0.8389 (pm20) REVERT: B 2330 ARG cc_start: 0.8183 (mtt90) cc_final: 0.7839 (mtt180) REVERT: B 3675 ASP cc_start: 0.8115 (m-30) cc_final: 0.7846 (m-30) REVERT: B 3711 THR cc_start: 0.9098 (m) cc_final: 0.8762 (p) REVERT: B 3756 LYS cc_start: 0.9189 (ttmp) cc_final: 0.8760 (mtmt) REVERT: B 3805 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9151 (pp) REVERT: B 3838 THR cc_start: 0.9188 (m) cc_final: 0.8845 (p) REVERT: B 3882 GLN cc_start: 0.9127 (tt0) cc_final: 0.8734 (tm-30) REVERT: B 4098 ASP cc_start: 0.8446 (m-30) cc_final: 0.8096 (m-30) REVERT: B 4138 ASP cc_start: 0.8173 (p0) cc_final: 0.7963 (p0) REVERT: B 4207 MET cc_start: 0.8849 (mtp) cc_final: 0.8526 (mtt) REVERT: B 4232 GLU cc_start: 0.8888 (tp30) cc_final: 0.8230 (tp30) REVERT: B 4682 GLU cc_start: 0.8879 (tp30) cc_final: 0.8414 (tp30) REVERT: B 4796 MET cc_start: 0.9143 (tpt) cc_final: 0.8914 (tpt) REVERT: B 4801 LEU cc_start: 0.9303 (mm) cc_final: 0.8993 (tp) REVERT: B 4835 LYS cc_start: 0.8376 (mttp) cc_final: 0.7776 (mmtm) REVERT: B 4938 ASP cc_start: 0.8962 (t0) cc_final: 0.8750 (t70) REVERT: B 4945 ASP cc_start: 0.8308 (t70) cc_final: 0.8011 (t0) REVERT: B 4989 MET cc_start: 0.7662 (tmt) cc_final: 0.7243 (tmm) REVERT: B 4993 MET cc_start: 0.8487 (mtp) cc_final: 0.8275 (mtm) REVERT: E 19 GLU cc_start: 0.7457 (mp0) cc_final: 0.7245 (mp0) REVERT: E 205 ILE cc_start: 0.9522 (tp) cc_final: 0.9254 (tp) REVERT: E 591 ASP cc_start: 0.9360 (t0) cc_final: 0.9030 (t0) REVERT: E 667 MET cc_start: 0.7999 (tpt) cc_final: 0.7693 (tpp) REVERT: E 1037 ASP cc_start: 0.9106 (t0) cc_final: 0.8879 (m-30) REVERT: E 1100 MET cc_start: 0.7991 (ptp) cc_final: 0.7655 (ptp) REVERT: E 1652 GLU cc_start: 0.8651 (OUTLIER) cc_final: 0.8149 (tp30) REVERT: E 1655 GLU cc_start: 0.8296 (tp30) cc_final: 0.7877 (tt0) REVERT: E 1713 ASP cc_start: 0.7630 (t70) cc_final: 0.7208 (t0) REVERT: E 1998 PHE cc_start: 0.6834 (t80) cc_final: 0.6587 (t80) REVERT: E 2153 MET cc_start: 0.9288 (mmp) cc_final: 0.9070 (mmm) REVERT: E 2161 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.8394 (pm20) REVERT: E 2330 ARG cc_start: 0.8186 (mtt90) cc_final: 0.7830 (mtt180) REVERT: E 2347 GLU cc_start: 0.7951 (pp20) cc_final: 0.7571 (tm-30) REVERT: E 3675 ASP cc_start: 0.8198 (m-30) cc_final: 0.7952 (m-30) REVERT: E 3711 THR cc_start: 0.9101 (m) cc_final: 0.8765 (p) REVERT: E 3756 LYS cc_start: 0.9187 (ttmp) cc_final: 0.8752 (mtmt) REVERT: E 3805 LEU cc_start: 0.9444 (OUTLIER) cc_final: 0.9155 (pp) REVERT: E 3838 THR cc_start: 0.9186 (m) cc_final: 0.8844 (p) REVERT: E 3882 GLN cc_start: 0.9120 (tt0) cc_final: 0.8732 (tm-30) REVERT: E 4098 ASP cc_start: 0.8432 (m-30) cc_final: 0.8084 (m-30) REVERT: E 4138 ASP cc_start: 0.8171 (p0) cc_final: 0.7959 (p0) REVERT: E 4207 MET cc_start: 0.8809 (mtp) cc_final: 0.8526 (mtt) REVERT: E 4232 GLU cc_start: 0.8909 (tp30) cc_final: 0.8239 (tp30) REVERT: E 4682 GLU cc_start: 0.8890 (tp30) cc_final: 0.8399 (tp30) REVERT: E 4796 MET cc_start: 0.9126 (tpt) cc_final: 0.8887 (tpt) REVERT: E 4835 LYS cc_start: 0.8392 (mttp) cc_final: 0.7775 (mmtm) REVERT: E 4945 ASP cc_start: 0.8302 (t70) cc_final: 0.7995 (t0) REVERT: E 4989 MET cc_start: 0.7721 (tmt) cc_final: 0.7285 (tmm) REVERT: E 4993 MET cc_start: 0.8484 (mtp) cc_final: 0.8277 (mtm) REVERT: E 5035 GLN cc_start: 0.8143 (mm110) cc_final: 0.7927 (tp40) REVERT: I 205 ILE cc_start: 0.9540 (tp) cc_final: 0.9276 (tp) REVERT: I 591 ASP cc_start: 0.9369 (t0) cc_final: 0.9051 (t0) REVERT: I 667 MET cc_start: 0.7921 (tpt) cc_final: 0.7655 (tpp) REVERT: I 1100 MET cc_start: 0.7949 (ptp) cc_final: 0.7402 (ptp) REVERT: I 1608 MET cc_start: 0.8856 (mtp) cc_final: 0.8634 (mtp) REVERT: I 1652 GLU cc_start: 0.8692 (OUTLIER) cc_final: 0.8192 (tp30) REVERT: I 1655 GLU cc_start: 0.8330 (tp30) cc_final: 0.7923 (tt0) REVERT: I 1713 ASP cc_start: 0.7660 (t70) cc_final: 0.7189 (t0) REVERT: I 1998 PHE cc_start: 0.6808 (t80) cc_final: 0.6565 (t80) REVERT: I 2153 MET cc_start: 0.9284 (mmp) cc_final: 0.9054 (mmm) REVERT: I 2161 GLN cc_start: 0.8654 (OUTLIER) cc_final: 0.8401 (pm20) REVERT: I 3675 ASP cc_start: 0.8111 (m-30) cc_final: 0.7817 (m-30) REVERT: I 3711 THR cc_start: 0.9098 (m) cc_final: 0.8752 (p) REVERT: I 3756 LYS cc_start: 0.9200 (ttmp) cc_final: 0.8794 (mtmt) REVERT: I 3805 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9148 (pp) REVERT: I 3838 THR cc_start: 0.9188 (m) cc_final: 0.8842 (p) REVERT: I 3882 GLN cc_start: 0.9127 (tt0) cc_final: 0.8732 (tm-30) REVERT: I 4098 ASP cc_start: 0.8373 (m-30) cc_final: 0.8007 (m-30) REVERT: I 4207 MET cc_start: 0.8879 (mtp) cc_final: 0.8580 (mtt) REVERT: I 4232 GLU cc_start: 0.8889 (tp30) cc_final: 0.8225 (tp30) REVERT: I 4682 GLU cc_start: 0.8899 (tp30) cc_final: 0.8423 (tp30) REVERT: I 4796 MET cc_start: 0.9132 (tpt) cc_final: 0.8908 (tpt) REVERT: I 4835 LYS cc_start: 0.8370 (mttp) cc_final: 0.7777 (mmtm) REVERT: I 4938 ASP cc_start: 0.8947 (t0) cc_final: 0.8745 (t70) REVERT: I 4945 ASP cc_start: 0.8319 (t70) cc_final: 0.8039 (t0) REVERT: I 4989 MET cc_start: 0.7726 (tmt) cc_final: 0.7273 (tmm) REVERT: I 4993 MET cc_start: 0.8408 (mtm) cc_final: 0.8078 (mtp) REVERT: I 5013 MET cc_start: 0.8602 (mtt) cc_final: 0.8393 (mtt) REVERT: G 205 ILE cc_start: 0.9521 (tp) cc_final: 0.9269 (tp) REVERT: G 483 MET cc_start: 0.9000 (mmm) cc_final: 0.8182 (tpp) REVERT: G 591 ASP cc_start: 0.9363 (t0) cc_final: 0.9041 (t0) REVERT: G 667 MET cc_start: 0.7902 (tpt) cc_final: 0.7572 (tpp) REVERT: G 941 MET cc_start: 0.5596 (tpp) cc_final: 0.4947 (tpp) REVERT: G 1100 MET cc_start: 0.7897 (ptp) cc_final: 0.7334 (ptp) REVERT: G 1608 MET cc_start: 0.8861 (mtp) cc_final: 0.8630 (mtp) REVERT: G 1652 GLU cc_start: 0.8687 (OUTLIER) cc_final: 0.8191 (tp30) REVERT: G 1655 GLU cc_start: 0.8334 (tp30) cc_final: 0.7925 (tt0) REVERT: G 1713 ASP cc_start: 0.7621 (t70) cc_final: 0.7201 (t0) REVERT: G 2161 GLN cc_start: 0.8592 (OUTLIER) cc_final: 0.8129 (pt0) REVERT: G 2178 MET cc_start: 0.9333 (ttt) cc_final: 0.8855 (tmm) REVERT: G 2348 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7950 (mt-10) REVERT: G 3675 ASP cc_start: 0.8127 (m-30) cc_final: 0.7876 (m-30) REVERT: G 3711 THR cc_start: 0.9142 (m) cc_final: 0.8826 (p) REVERT: G 3729 MET cc_start: 0.9137 (mtt) cc_final: 0.8825 (mtm) REVERT: G 3756 LYS cc_start: 0.9203 (ttmp) cc_final: 0.8745 (mtmt) REVERT: G 3759 GLU cc_start: 0.8826 (tm-30) cc_final: 0.8619 (tm-30) REVERT: G 3805 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9209 (pp) REVERT: G 3838 THR cc_start: 0.9164 (m) cc_final: 0.8843 (p) REVERT: G 3882 GLN cc_start: 0.9152 (tt0) cc_final: 0.8749 (tm-30) REVERT: G 4097 MET cc_start: 0.8984 (mmp) cc_final: 0.8710 (mmm) REVERT: G 4138 ASP cc_start: 0.8288 (p0) cc_final: 0.7914 (p0) REVERT: G 4232 GLU cc_start: 0.8899 (tp30) cc_final: 0.8220 (tp30) REVERT: G 4250 GLN cc_start: 0.7743 (tm-30) cc_final: 0.7495 (tm-30) REVERT: G 4682 GLU cc_start: 0.8892 (tp30) cc_final: 0.8411 (tp30) REVERT: G 4796 MET cc_start: 0.9133 (tpt) cc_final: 0.8879 (tpt) REVERT: G 4801 LEU cc_start: 0.9313 (mm) cc_final: 0.9001 (tp) REVERT: G 4835 LYS cc_start: 0.8355 (mttp) cc_final: 0.7768 (mmtm) REVERT: G 4938 ASP cc_start: 0.8927 (t0) cc_final: 0.8706 (t70) REVERT: G 4945 ASP cc_start: 0.8280 (t70) cc_final: 0.7980 (t0) REVERT: G 4989 MET cc_start: 0.7716 (tmt) cc_final: 0.7306 (tmm) REVERT: G 5035 GLN cc_start: 0.8281 (mm110) cc_final: 0.7993 (tp40) outliers start: 219 outliers final: 118 residues processed: 1342 average time/residue: 1.0309 time to fit residues: 2450.8706 Evaluate side-chains 1126 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 996 time to evaluate : 8.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 61 GLU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 607 CYS Chi-restraints excluded: chain B residue 719 LEU Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 1209 SER Chi-restraints excluded: chain B residue 1652 GLU Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1731 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3832 ILE Chi-restraints excluded: chain B residue 4006 ASP Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4676 GLU Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4891 VAL Chi-restraints excluded: chain B residue 4966 ASP Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain B residue 5016 GLU Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 607 CYS Chi-restraints excluded: chain E residue 688 LEU Chi-restraints excluded: chain E residue 719 LEU Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 1209 SER Chi-restraints excluded: chain E residue 1652 GLU Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1731 LEU Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 4006 ASP Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4676 GLU Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4891 VAL Chi-restraints excluded: chain E residue 4966 ASP Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 719 LEU Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 1209 SER Chi-restraints excluded: chain I residue 1652 GLU Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1731 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 4006 ASP Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4676 GLU Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4823 LEU Chi-restraints excluded: chain I residue 4891 VAL Chi-restraints excluded: chain I residue 4966 ASP Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain I residue 5016 GLU Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 719 LEU Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 1209 SER Chi-restraints excluded: chain G residue 1652 GLU Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1731 LEU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 4006 ASP Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4676 GLU Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4891 VAL Chi-restraints excluded: chain G residue 4966 ASP 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: 0.7980 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 20.0000 chunk 39 optimal weight: 7.9990 chunk 32 optimal weight: 6.9990 chunk 12 optimal weight: 8.9990 chunk 29 optimal weight: 10.0000 chunk 35 optimal weight: 6.9990 chunk 27 optimal weight: 1.9990 chunk 18 optimal weight: 10.0000 overall best weight: 4.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 31 GLN F 43 ASN F 65 GLN ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 43 ASN ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 43 ASN J 31 GLN J 43 ASN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 HIS ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 412 ASN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2441 HIS B2763 HIS ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4553 ASN B4728 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 111 HIS ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 412 ASN ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2763 HIS ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4553 ASN E4728 HIS E5003 HIS ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 111 HIS ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 412 ASN ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 921 ASN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2253 HIS I2441 HIS I2763 HIS ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4553 ASN I4728 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 111 HIS ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 412 ASN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G2763 HIS ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3830 GLN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4728 HIS Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.3378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 123012 Z= 0.339 Angle : 0.726 12.448 167720 Z= 0.369 Chirality : 0.042 0.324 19600 Planarity : 0.005 0.080 22092 Dihedral : 5.942 59.154 18088 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.96 % Favored : 88.91 % Rotamer: Outliers : 2.65 % Allowed : 10.44 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.24 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.07), residues: 13356 helix: -0.87 (0.06), residues: 5896 sheet: -1.69 (0.15), residues: 1196 loop : -2.85 (0.07), residues: 6264 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP G3661 HIS 0.014 0.001 HIS I2441 PHE 0.038 0.002 PHE G1748 TYR 0.044 0.002 TYR E1712 ARG 0.008 0.001 ARG B4736 *********************** 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 1309 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1035 time to evaluate : 9.522 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.8680 (tpp) cc_final: 0.8123 (tpp) REVERT: F 47 LYS cc_start: 0.9271 (mttt) cc_final: 0.8927 (mmtm) REVERT: F 106 LEU cc_start: 0.8337 (mm) cc_final: 0.7728 (pt) REVERT: A 29 MET cc_start: 0.7945 (tpt) cc_final: 0.7712 (tpt) REVERT: A 47 LYS cc_start: 0.9287 (mttt) cc_final: 0.9013 (mmtm) REVERT: H 29 MET cc_start: 0.7901 (tpt) cc_final: 0.7668 (tpt) REVERT: H 47 LYS cc_start: 0.9296 (mttt) cc_final: 0.9018 (mmtm) REVERT: J 47 LYS cc_start: 0.9287 (mttt) cc_final: 0.9010 (mmtm) REVERT: B 205 ILE cc_start: 0.9538 (tp) cc_final: 0.9271 (tp) REVERT: B 317 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7501 (tpp80) REVERT: B 591 ASP cc_start: 0.9315 (t0) cc_final: 0.9002 (t0) REVERT: B 688 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8558 (pp) REVERT: B 1100 MET cc_start: 0.8032 (ptp) cc_final: 0.7398 (ptp) REVERT: B 1655 GLU cc_start: 0.8312 (tp30) cc_final: 0.7319 (tt0) REVERT: B 1713 ASP cc_start: 0.7677 (t70) cc_final: 0.7257 (t0) REVERT: B 2161 GLN cc_start: 0.8691 (OUTLIER) cc_final: 0.8390 (pm20) REVERT: B 2180 GLN cc_start: 0.8928 (OUTLIER) cc_final: 0.8717 (mp10) REVERT: B 2349 ASN cc_start: 0.6389 (m110) cc_final: 0.6101 (t0) REVERT: B 2423 MET cc_start: 0.8021 (tmm) cc_final: 0.7571 (tmm) REVERT: B 3675 ASP cc_start: 0.8133 (m-30) cc_final: 0.7888 (m-30) REVERT: B 3711 THR cc_start: 0.9186 (m) cc_final: 0.8837 (p) REVERT: B 3720 TYR cc_start: 0.8363 (p90) cc_final: 0.8162 (p90) REVERT: B 3756 LYS cc_start: 0.9161 (ttmp) cc_final: 0.8795 (mtmt) REVERT: B 3805 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.9089 (pp) REVERT: B 3838 THR cc_start: 0.9187 (m) cc_final: 0.8853 (p) REVERT: B 3877 ASP cc_start: 0.8218 (m-30) cc_final: 0.7843 (m-30) REVERT: B 3882 GLN cc_start: 0.9141 (tt0) cc_final: 0.8760 (tm-30) REVERT: B 3928 GLU cc_start: 0.8310 (tp30) cc_final: 0.7837 (tp30) REVERT: B 3955 MET cc_start: 0.8004 (ttp) cc_final: 0.7107 (ttp) REVERT: B 4018 ASP cc_start: 0.8962 (t0) cc_final: 0.8689 (t0) REVERT: B 4098 ASP cc_start: 0.8469 (m-30) cc_final: 0.8006 (m-30) REVERT: B 4138 ASP cc_start: 0.8188 (p0) cc_final: 0.7933 (p0) REVERT: B 4184 MET cc_start: 0.8418 (OUTLIER) cc_final: 0.8056 (ttp) REVERT: B 4232 GLU cc_start: 0.8846 (tp30) cc_final: 0.8324 (tp30) REVERT: B 4578 LEU cc_start: 0.9418 (mt) cc_final: 0.9216 (tt) REVERT: B 4691 GLN cc_start: 0.7624 (tp40) cc_final: 0.7030 (tp40) REVERT: B 4798 MET cc_start: 0.9499 (mmp) cc_final: 0.9243 (mmm) REVERT: B 4801 LEU cc_start: 0.9363 (mm) cc_final: 0.9001 (tp) REVERT: B 4835 LYS cc_start: 0.8345 (mttp) cc_final: 0.7774 (mmtt) REVERT: B 4880 MET cc_start: 0.8193 (ttt) cc_final: 0.7269 (tmm) REVERT: B 4945 ASP cc_start: 0.8358 (t70) cc_final: 0.8008 (t0) REVERT: B 4952 GLU cc_start: 0.8564 (pp20) cc_final: 0.8269 (tm-30) REVERT: B 5016 GLU cc_start: 0.8789 (OUTLIER) cc_final: 0.8534 (tt0) REVERT: E 19 GLU cc_start: 0.7588 (mp0) cc_final: 0.7306 (mp0) REVERT: E 205 ILE cc_start: 0.9544 (tp) cc_final: 0.9273 (tp) REVERT: E 317 ARG cc_start: 0.8166 (OUTLIER) cc_final: 0.7504 (tpp80) REVERT: E 591 ASP cc_start: 0.9309 (t0) cc_final: 0.8992 (t0) REVERT: E 961 MET cc_start: 0.5543 (OUTLIER) cc_final: 0.5308 (pmm) REVERT: E 1100 MET cc_start: 0.8022 (ptp) cc_final: 0.7726 (ptp) REVERT: E 1655 GLU cc_start: 0.8332 (tp30) cc_final: 0.7885 (tt0) REVERT: E 1713 ASP cc_start: 0.7675 (t70) cc_final: 0.7251 (t0) REVERT: E 2161 GLN cc_start: 0.8685 (OUTLIER) cc_final: 0.8393 (pm20) REVERT: E 2180 GLN cc_start: 0.8927 (OUTLIER) cc_final: 0.8713 (mp10) REVERT: E 2423 MET cc_start: 0.8025 (tmm) cc_final: 0.7575 (tmm) REVERT: E 3675 ASP cc_start: 0.8133 (m-30) cc_final: 0.7886 (m-30) REVERT: E 3711 THR cc_start: 0.9186 (m) cc_final: 0.8840 (p) REVERT: E 3720 TYR cc_start: 0.8353 (p90) cc_final: 0.8150 (p90) REVERT: E 3756 LYS cc_start: 0.9166 (ttmp) cc_final: 0.8800 (mtmt) REVERT: E 3805 LEU cc_start: 0.9396 (OUTLIER) cc_final: 0.9127 (pp) REVERT: E 3838 THR cc_start: 0.9179 (m) cc_final: 0.8845 (p) REVERT: E 3877 ASP cc_start: 0.8203 (m-30) cc_final: 0.7829 (m-30) REVERT: E 3882 GLN cc_start: 0.9134 (tt0) cc_final: 0.8759 (tm-30) REVERT: E 3928 GLU cc_start: 0.8316 (tp30) cc_final: 0.7831 (tp30) REVERT: E 3955 MET cc_start: 0.7998 (ttp) cc_final: 0.7247 (ttp) REVERT: E 4018 ASP cc_start: 0.8963 (t0) cc_final: 0.8672 (t0) REVERT: E 4098 ASP cc_start: 0.8483 (m-30) cc_final: 0.8034 (m-30) REVERT: E 4138 ASP cc_start: 0.8171 (p0) cc_final: 0.7923 (p0) REVERT: E 4232 GLU cc_start: 0.8867 (tp30) cc_final: 0.8330 (tp30) REVERT: E 4835 LYS cc_start: 0.8341 (mttp) cc_final: 0.7754 (mmtt) REVERT: E 4945 ASP cc_start: 0.8343 (t70) cc_final: 0.7997 (t0) REVERT: E 5013 MET cc_start: 0.8598 (mtt) cc_final: 0.8396 (mtt) REVERT: E 5016 GLU cc_start: 0.8728 (OUTLIER) cc_final: 0.8506 (tt0) REVERT: I 205 ILE cc_start: 0.9536 (tp) cc_final: 0.9275 (tp) REVERT: I 317 ARG cc_start: 0.8161 (OUTLIER) cc_final: 0.7502 (tpp80) REVERT: I 591 ASP cc_start: 0.9317 (t0) cc_final: 0.9002 (t0) REVERT: I 688 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8547 (pp) REVERT: I 1100 MET cc_start: 0.8044 (ptp) cc_final: 0.7406 (ptp) REVERT: I 1655 GLU cc_start: 0.8335 (tp30) cc_final: 0.7898 (tt0) REVERT: I 1713 ASP cc_start: 0.7690 (t70) cc_final: 0.7269 (t0) REVERT: I 2161 GLN cc_start: 0.8692 (OUTLIER) cc_final: 0.8395 (pm20) REVERT: I 2349 ASN cc_start: 0.6254 (m110) cc_final: 0.5962 (t0) REVERT: I 2423 MET cc_start: 0.8015 (tmm) cc_final: 0.7564 (tmm) REVERT: I 3675 ASP cc_start: 0.8064 (m-30) cc_final: 0.7814 (m-30) REVERT: I 3711 THR cc_start: 0.9165 (m) cc_final: 0.8822 (p) REVERT: I 3723 MET cc_start: 0.8684 (mpp) cc_final: 0.8310 (mtm) REVERT: I 3756 LYS cc_start: 0.9172 (ttmp) cc_final: 0.8816 (mtmt) REVERT: I 3805 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.9091 (pp) REVERT: I 3838 THR cc_start: 0.9189 (m) cc_final: 0.8852 (p) REVERT: I 3877 ASP cc_start: 0.8225 (m-30) cc_final: 0.7851 (m-30) REVERT: I 3882 GLN cc_start: 0.9141 (tt0) cc_final: 0.8761 (tm-30) REVERT: I 3928 GLU cc_start: 0.8304 (tp30) cc_final: 0.7832 (tp30) REVERT: I 3955 MET cc_start: 0.7986 (ttp) cc_final: 0.7097 (ttp) REVERT: I 4018 ASP cc_start: 0.8949 (t0) cc_final: 0.8666 (t0) REVERT: I 4098 ASP cc_start: 0.8453 (m-30) cc_final: 0.8013 (m-30) REVERT: I 4138 ASP cc_start: 0.8101 (p0) cc_final: 0.7887 (p0) REVERT: I 4184 MET cc_start: 0.8413 (OUTLIER) cc_final: 0.8057 (ttp) REVERT: I 4232 GLU cc_start: 0.8850 (tp30) cc_final: 0.8328 (tp30) REVERT: I 4578 LEU cc_start: 0.9432 (mt) cc_final: 0.9193 (tt) REVERT: I 4691 GLN cc_start: 0.7557 (tp40) cc_final: 0.6998 (tp40) REVERT: I 4835 LYS cc_start: 0.8352 (mttp) cc_final: 0.7776 (mmtt) REVERT: I 4880 MET cc_start: 0.8007 (ttt) cc_final: 0.7228 (tmm) REVERT: I 4884 LEU cc_start: 0.9362 (tt) cc_final: 0.8836 (tp) REVERT: I 4945 ASP cc_start: 0.8361 (t70) cc_final: 0.8011 (t0) REVERT: I 4952 GLU cc_start: 0.8565 (pp20) cc_final: 0.8275 (tm-30) REVERT: I 5013 MET cc_start: 0.8579 (mtt) cc_final: 0.8324 (mtt) REVERT: I 5016 GLU cc_start: 0.8733 (OUTLIER) cc_final: 0.8474 (tt0) REVERT: G 116 MET cc_start: 0.7830 (mtm) cc_final: 0.7593 (mtm) REVERT: G 205 ILE cc_start: 0.9533 (tp) cc_final: 0.9280 (tp) REVERT: G 591 ASP cc_start: 0.9314 (t0) cc_final: 0.9005 (t0) REVERT: G 667 MET cc_start: 0.7968 (tpt) cc_final: 0.7707 (tpt) REVERT: G 688 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8579 (pp) REVERT: G 941 MET cc_start: 0.5509 (tpp) cc_final: 0.5039 (tpp) REVERT: G 1100 MET cc_start: 0.8027 (ptp) cc_final: 0.7304 (ptp) REVERT: G 1636 MET cc_start: 0.8065 (ppp) cc_final: 0.6694 (ppp) REVERT: G 1655 GLU cc_start: 0.8317 (tp30) cc_final: 0.7291 (tt0) REVERT: G 1713 ASP cc_start: 0.7625 (t70) cc_final: 0.7169 (t0) REVERT: G 2161 GLN cc_start: 0.8654 (OUTLIER) cc_final: 0.8344 (pm20) REVERT: G 2178 MET cc_start: 0.9397 (ttt) cc_final: 0.8975 (tmm) REVERT: G 2180 GLN cc_start: 0.8933 (OUTLIER) cc_final: 0.8719 (mp10) REVERT: G 2211 MET cc_start: 0.8205 (ttp) cc_final: 0.7824 (tpp) REVERT: G 2292 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7765 (pp20) REVERT: G 2349 ASN cc_start: 0.6452 (m110) cc_final: 0.6209 (t0) REVERT: G 2423 MET cc_start: 0.8149 (tmm) cc_final: 0.7721 (tmm) REVERT: G 3675 ASP cc_start: 0.8062 (m-30) cc_final: 0.7816 (m-30) REVERT: G 3711 THR cc_start: 0.9198 (m) cc_final: 0.8858 (p) REVERT: G 3720 TYR cc_start: 0.8317 (p90) cc_final: 0.8108 (p90) REVERT: G 3729 MET cc_start: 0.9197 (mtt) cc_final: 0.8908 (mtm) REVERT: G 3805 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.9149 (pp) REVERT: G 3838 THR cc_start: 0.9156 (m) cc_final: 0.8828 (p) REVERT: G 3877 ASP cc_start: 0.8125 (m-30) cc_final: 0.7766 (m-30) REVERT: G 3882 GLN cc_start: 0.9126 (tt0) cc_final: 0.8696 (tm-30) REVERT: G 3928 GLU cc_start: 0.8308 (tp30) cc_final: 0.7804 (tp30) REVERT: G 4018 ASP cc_start: 0.8967 (t70) cc_final: 0.8725 (t0) REVERT: G 4097 MET cc_start: 0.8856 (mmp) cc_final: 0.8551 (mmm) REVERT: G 4098 ASP cc_start: 0.8331 (m-30) cc_final: 0.8014 (m-30) REVERT: G 4138 ASP cc_start: 0.8268 (p0) cc_final: 0.7859 (p0) REVERT: G 4184 MET cc_start: 0.8380 (OUTLIER) cc_final: 0.7994 (ttp) REVERT: G 4232 GLU cc_start: 0.8872 (tp30) cc_final: 0.8377 (tp30) REVERT: G 4250 GLN cc_start: 0.7849 (tm-30) cc_final: 0.7612 (tm-30) REVERT: G 4682 GLU cc_start: 0.8977 (tp30) cc_final: 0.8702 (tp30) REVERT: G 4691 GLN cc_start: 0.7578 (tp40) cc_final: 0.7005 (tp40) REVERT: G 4798 MET cc_start: 0.9508 (mmp) cc_final: 0.9241 (mmm) REVERT: G 4835 LYS cc_start: 0.8323 (mttp) cc_final: 0.7729 (mmtt) REVERT: G 4945 ASP cc_start: 0.8354 (t70) cc_final: 0.8013 (t0) REVERT: G 4952 GLU cc_start: 0.8583 (pp20) cc_final: 0.8247 (tm-30) outliers start: 274 outliers final: 136 residues processed: 1266 average time/residue: 0.9458 time to fit residues: 2140.2865 Evaluate side-chains 1107 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 160 poor density : 947 time to evaluate : 9.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 GLU Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain H residue 61 GLU Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain B residue 66 CYS Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 317 ARG Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 607 CYS Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 1192 CYS Chi-restraints excluded: chain B residue 1209 SER Chi-restraints excluded: chain B residue 1217 CYS Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2180 GLN Chi-restraints excluded: chain B residue 2198 MET Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2441 HIS Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3913 ILE Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4006 ASP Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4891 VAL Chi-restraints excluded: chain B residue 4966 ASP Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain B residue 5016 GLU Chi-restraints excluded: chain E residue 66 CYS Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 317 ARG Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 607 CYS Chi-restraints excluded: chain E residue 707 VAL Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 961 MET Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1209 SER Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 2144 ILE Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2180 GLN Chi-restraints excluded: chain E residue 2198 MET Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3844 LEU Chi-restraints excluded: chain E residue 3913 ILE Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4006 ASP Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4850 LEU Chi-restraints excluded: chain E residue 4891 VAL Chi-restraints excluded: chain E residue 4966 ASP Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5016 GLU Chi-restraints excluded: chain I residue 66 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 317 ARG Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 707 VAL Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1209 SER Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 2144 ILE Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2198 MET Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2441 HIS Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3913 ILE Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4006 ASP Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4823 LEU Chi-restraints excluded: chain I residue 4891 VAL Chi-restraints excluded: chain I residue 4966 ASP Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain I residue 5016 GLU Chi-restraints excluded: chain I residue 5033 GLU Chi-restraints excluded: chain G residue 66 CYS Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 688 LEU Chi-restraints excluded: chain G residue 707 VAL Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 1192 CYS Chi-restraints excluded: chain G residue 1209 SER Chi-restraints excluded: chain G residue 1217 CYS Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1731 LEU Chi-restraints excluded: chain G residue 2010 LEU Chi-restraints excluded: chain G residue 2144 ILE Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2180 GLN Chi-restraints excluded: chain G residue 2290 LEU Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3844 LEU Chi-restraints excluded: chain G residue 3913 ILE Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 4006 ASP Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4676 GLU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4929 LEU Chi-restraints excluded: chain G residue 4966 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 7.9990 chunk 17 optimal weight: 6.9990 chunk 24 optimal weight: 4.9990 chunk 36 optimal weight: 20.0000 chunk 38 optimal weight: 0.4980 chunk 19 optimal weight: 0.8980 chunk 34 optimal weight: 3.9990 chunk 10 optimal weight: 5.9990 chunk 32 optimal weight: 9.9990 chunk 21 optimal weight: 0.0980 chunk 0 optimal weight: 20.0000 overall best weight: 2.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 32 ASN A 65 GLN ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 65 GLN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3643 ASN ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3643 ASN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4857 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 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** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3643 ASN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7929 moved from start: 0.3576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 123012 Z= 0.186 Angle : 0.623 11.624 167720 Z= 0.314 Chirality : 0.038 0.316 19600 Planarity : 0.004 0.074 22092 Dihedral : 5.495 54.641 18080 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 9.39 Ramachandran Plot: Outliers : 0.13 % Allowed : 9.81 % Favored : 90.06 % Rotamer: Outliers : 2.43 % Allowed : 11.09 % Favored : 86.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.21 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.07), residues: 13356 helix: -0.36 (0.07), residues: 5916 sheet: -1.47 (0.15), residues: 1184 loop : -2.71 (0.07), residues: 6256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP G4767 HIS 0.019 0.001 HIS I2441 PHE 0.025 0.001 PHE I4807 TYR 0.039 0.001 TYR G1712 ARG 0.007 0.000 ARG E4736 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1297 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1046 time to evaluate : 9.379 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.8569 (tpp) cc_final: 0.8052 (tpp) REVERT: F 47 LYS cc_start: 0.9252 (mttt) cc_final: 0.8921 (mmtm) REVERT: F 106 LEU cc_start: 0.8211 (mm) cc_final: 0.7674 (pt) REVERT: A 29 MET cc_start: 0.7968 (tpt) cc_final: 0.7735 (tpt) REVERT: A 47 LYS cc_start: 0.9235 (mttt) cc_final: 0.8989 (mmtm) REVERT: H 29 MET cc_start: 0.7951 (tpt) cc_final: 0.7722 (tpt) REVERT: H 47 LYS cc_start: 0.9273 (mttt) cc_final: 0.9008 (mmtm) REVERT: J 47 LYS cc_start: 0.9263 (mttt) cc_final: 0.8999 (mmtm) REVERT: B 19 GLU cc_start: 0.7461 (mp0) cc_final: 0.7143 (mp0) REVERT: B 205 ILE cc_start: 0.9518 (tp) cc_final: 0.9253 (tp) REVERT: B 397 GLU cc_start: 0.8523 (mp0) cc_final: 0.8309 (mp0) REVERT: B 591 ASP cc_start: 0.9268 (t0) cc_final: 0.8966 (t0) REVERT: B 688 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8508 (pp) REVERT: B 1100 MET cc_start: 0.7906 (ptp) cc_final: 0.7181 (ptp) REVERT: B 1655 GLU cc_start: 0.8063 (tp30) cc_final: 0.7702 (mt-10) REVERT: B 1713 ASP cc_start: 0.7520 (t70) cc_final: 0.7091 (t0) REVERT: B 2161 GLN cc_start: 0.8697 (OUTLIER) cc_final: 0.8341 (pm20) REVERT: B 2180 GLN cc_start: 0.8896 (OUTLIER) cc_final: 0.8677 (mp10) REVERT: B 2423 MET cc_start: 0.7999 (tmm) cc_final: 0.7472 (tmm) REVERT: B 3711 THR cc_start: 0.9117 (m) cc_final: 0.8758 (p) REVERT: B 3756 LYS cc_start: 0.9203 (ttmp) cc_final: 0.8837 (mtmt) REVERT: B 3805 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9123 (pp) REVERT: B 3838 THR cc_start: 0.9124 (m) cc_final: 0.8758 (p) REVERT: B 3877 ASP cc_start: 0.8244 (m-30) cc_final: 0.7812 (m-30) REVERT: B 3882 GLN cc_start: 0.9115 (tt0) cc_final: 0.8710 (tm-30) REVERT: B 3928 GLU cc_start: 0.8099 (tp30) cc_final: 0.7639 (tp30) REVERT: B 4001 MET cc_start: 0.8334 (mtp) cc_final: 0.7378 (mtm) REVERT: B 4018 ASP cc_start: 0.8940 (t0) cc_final: 0.8707 (t0) REVERT: B 4098 ASP cc_start: 0.8394 (m-30) cc_final: 0.8018 (m-30) REVERT: B 4232 GLU cc_start: 0.8694 (tp30) cc_final: 0.8157 (tp30) REVERT: B 4578 LEU cc_start: 0.9442 (mt) cc_final: 0.9226 (tt) REVERT: B 4682 GLU cc_start: 0.8839 (tp30) cc_final: 0.8587 (tp30) REVERT: B 4691 GLN cc_start: 0.7494 (tp40) cc_final: 0.6917 (tp40) REVERT: B 4796 MET cc_start: 0.9256 (tpt) cc_final: 0.9001 (mmm) REVERT: B 4798 MET cc_start: 0.9510 (mmp) cc_final: 0.9234 (mmm) REVERT: B 4835 LYS cc_start: 0.8217 (mttp) cc_final: 0.7662 (mmtt) REVERT: B 4884 LEU cc_start: 0.9363 (tt) cc_final: 0.8968 (tp) REVERT: B 4945 ASP cc_start: 0.8268 (t70) cc_final: 0.7914 (t0) REVERT: B 4952 GLU cc_start: 0.8482 (pp20) cc_final: 0.8237 (tm-30) REVERT: E 19 GLU cc_start: 0.7615 (mp0) cc_final: 0.7228 (mp0) REVERT: E 116 MET cc_start: 0.7808 (mtm) cc_final: 0.7600 (mtt) REVERT: E 205 ILE cc_start: 0.9520 (tp) cc_final: 0.9272 (tp) REVERT: E 397 GLU cc_start: 0.8533 (mp0) cc_final: 0.8325 (mp0) REVERT: E 591 ASP cc_start: 0.9274 (t0) cc_final: 0.8975 (t0) REVERT: E 1100 MET cc_start: 0.7883 (ptp) cc_final: 0.7358 (ptp) REVERT: E 1655 GLU cc_start: 0.8198 (tp30) cc_final: 0.7952 (tt0) REVERT: E 1713 ASP cc_start: 0.7520 (t70) cc_final: 0.7081 (t0) REVERT: E 2161 GLN cc_start: 0.8670 (OUTLIER) cc_final: 0.8316 (pm20) REVERT: E 2180 GLN cc_start: 0.8895 (OUTLIER) cc_final: 0.8676 (mp10) REVERT: E 2423 MET cc_start: 0.7998 (tmm) cc_final: 0.7467 (tmm) REVERT: E 3711 THR cc_start: 0.9134 (m) cc_final: 0.8788 (p) REVERT: E 3756 LYS cc_start: 0.9208 (ttmp) cc_final: 0.8838 (mtmt) REVERT: E 3805 LEU cc_start: 0.9368 (OUTLIER) cc_final: 0.9127 (pp) REVERT: E 3838 THR cc_start: 0.9128 (m) cc_final: 0.8764 (p) REVERT: E 3877 ASP cc_start: 0.8231 (m-30) cc_final: 0.7823 (m-30) REVERT: E 3882 GLN cc_start: 0.9105 (tt0) cc_final: 0.8703 (tm-30) REVERT: E 3928 GLU cc_start: 0.8092 (tp30) cc_final: 0.7640 (tp30) REVERT: E 4018 ASP cc_start: 0.8920 (t0) cc_final: 0.8700 (t0) REVERT: E 4023 MET cc_start: 0.9438 (tmm) cc_final: 0.9209 (tmm) REVERT: E 4098 ASP cc_start: 0.8382 (m-30) cc_final: 0.7926 (m-30) REVERT: E 4682 GLU cc_start: 0.8844 (tp30) cc_final: 0.8582 (tp30) REVERT: E 4691 GLN cc_start: 0.7905 (tp40) cc_final: 0.7450 (tp40) REVERT: E 4796 MET cc_start: 0.9235 (tpt) cc_final: 0.8957 (mmm) REVERT: E 4835 LYS cc_start: 0.8198 (mttp) cc_final: 0.7660 (mmtt) REVERT: E 4945 ASP cc_start: 0.8250 (t70) cc_final: 0.7899 (t0) REVERT: E 4952 GLU cc_start: 0.8726 (tm-30) cc_final: 0.8226 (tm-30) REVERT: E 5013 MET cc_start: 0.8528 (mtt) cc_final: 0.8293 (mtt) REVERT: E 5035 GLN cc_start: 0.8331 (OUTLIER) cc_final: 0.7859 (mp10) REVERT: I 19 GLU cc_start: 0.7477 (mp0) cc_final: 0.7153 (mp0) REVERT: I 205 ILE cc_start: 0.9520 (tp) cc_final: 0.9252 (tp) REVERT: I 397 GLU cc_start: 0.8521 (mp0) cc_final: 0.8308 (mp0) REVERT: I 591 ASP cc_start: 0.9272 (t0) cc_final: 0.8971 (t0) REVERT: I 688 LEU cc_start: 0.8715 (OUTLIER) cc_final: 0.8498 (pp) REVERT: I 1100 MET cc_start: 0.7925 (ptp) cc_final: 0.7193 (ptp) REVERT: I 1655 GLU cc_start: 0.8167 (tp30) cc_final: 0.7910 (tt0) REVERT: I 1713 ASP cc_start: 0.7529 (t70) cc_final: 0.7102 (t0) REVERT: I 2161 GLN cc_start: 0.8681 (OUTLIER) cc_final: 0.8328 (pm20) REVERT: I 2423 MET cc_start: 0.7995 (tmm) cc_final: 0.7461 (tmm) REVERT: I 3675 ASP cc_start: 0.8132 (m-30) cc_final: 0.7928 (m-30) REVERT: I 3711 THR cc_start: 0.9114 (m) cc_final: 0.8764 (p) REVERT: I 3718 GLU cc_start: 0.8115 (OUTLIER) cc_final: 0.7636 (tm-30) REVERT: I 3723 MET cc_start: 0.8580 (mpp) cc_final: 0.7856 (mtm) REVERT: I 3756 LYS cc_start: 0.9195 (ttmp) cc_final: 0.8828 (mtmt) REVERT: I 3805 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9131 (pp) REVERT: I 3838 THR cc_start: 0.9123 (m) cc_final: 0.8774 (p) REVERT: I 3877 ASP cc_start: 0.8257 (m-30) cc_final: 0.7853 (m-30) REVERT: I 3882 GLN cc_start: 0.9114 (tt0) cc_final: 0.8702 (tm-30) REVERT: I 3928 GLU cc_start: 0.8087 (tp30) cc_final: 0.7638 (tp30) REVERT: I 4001 MET cc_start: 0.8310 (mtp) cc_final: 0.7304 (mtm) REVERT: I 4018 ASP cc_start: 0.8914 (t0) cc_final: 0.8684 (t0) REVERT: I 4098 ASP cc_start: 0.8369 (m-30) cc_final: 0.7917 (m-30) REVERT: I 4138 ASP cc_start: 0.7998 (p0) cc_final: 0.7722 (p0) REVERT: I 4578 LEU cc_start: 0.9442 (mt) cc_final: 0.9233 (tt) REVERT: I 4682 GLU cc_start: 0.8821 (tp30) cc_final: 0.8576 (tp30) REVERT: I 4691 GLN cc_start: 0.7642 (tp40) cc_final: 0.7064 (tp40) REVERT: I 4796 MET cc_start: 0.9241 (tpt) cc_final: 0.8983 (mmm) REVERT: I 4835 LYS cc_start: 0.8224 (mttp) cc_final: 0.7674 (mmtt) REVERT: I 4884 LEU cc_start: 0.9407 (tt) cc_final: 0.8980 (tp) REVERT: I 4945 ASP cc_start: 0.8268 (t70) cc_final: 0.7905 (t0) REVERT: I 4952 GLU cc_start: 0.8482 (pp20) cc_final: 0.8233 (tm-30) REVERT: G 19 GLU cc_start: 0.7461 (mp0) cc_final: 0.7137 (mp0) REVERT: G 205 ILE cc_start: 0.9508 (tp) cc_final: 0.9259 (tp) REVERT: G 397 GLU cc_start: 0.8528 (mp0) cc_final: 0.8317 (mp0) REVERT: G 591 ASP cc_start: 0.9267 (t0) cc_final: 0.8945 (t0) REVERT: G 667 MET cc_start: 0.7820 (tpt) cc_final: 0.7581 (tpt) REVERT: G 941 MET cc_start: 0.5656 (tpp) cc_final: 0.5107 (tpp) REVERT: G 1100 MET cc_start: 0.7988 (ptp) cc_final: 0.7345 (ptp) REVERT: G 1636 MET cc_start: 0.8250 (ppp) cc_final: 0.6690 (ppp) REVERT: G 1655 GLU cc_start: 0.8071 (tp30) cc_final: 0.7706 (mt-10) REVERT: G 1713 ASP cc_start: 0.7488 (t70) cc_final: 0.7037 (t0) REVERT: G 2161 GLN cc_start: 0.8673 (OUTLIER) cc_final: 0.8338 (pm20) REVERT: G 2178 MET cc_start: 0.9341 (ttt) cc_final: 0.8941 (tmm) REVERT: G 2180 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8642 (mp10) REVERT: G 2211 MET cc_start: 0.8167 (ttp) cc_final: 0.7897 (tpp) REVERT: G 2423 MET cc_start: 0.8135 (tmm) cc_final: 0.7625 (tmm) REVERT: G 3711 THR cc_start: 0.9157 (m) cc_final: 0.8812 (p) REVERT: G 3729 MET cc_start: 0.9111 (mtt) cc_final: 0.8860 (mtm) REVERT: G 3805 LEU cc_start: 0.9389 (OUTLIER) cc_final: 0.9148 (pp) REVERT: G 3838 THR cc_start: 0.9128 (m) cc_final: 0.8766 (p) REVERT: G 3877 ASP cc_start: 0.8166 (m-30) cc_final: 0.7764 (m-30) REVERT: G 3882 GLN cc_start: 0.9094 (tt0) cc_final: 0.8693 (tm-30) REVERT: G 3928 GLU cc_start: 0.8050 (tp30) cc_final: 0.7595 (tp30) REVERT: G 3955 MET cc_start: 0.8292 (ttp) cc_final: 0.7431 (ttp) REVERT: G 4018 ASP cc_start: 0.8960 (t70) cc_final: 0.8714 (t0) REVERT: G 4097 MET cc_start: 0.8840 (mmp) cc_final: 0.8511 (mmp) REVERT: G 4098 ASP cc_start: 0.8298 (m-30) cc_final: 0.8009 (m-30) REVERT: G 4138 ASP cc_start: 0.8172 (p0) cc_final: 0.7743 (p0) REVERT: G 4245 MET cc_start: 0.8770 (mtm) cc_final: 0.8529 (mtm) REVERT: G 4250 GLN cc_start: 0.7898 (tm-30) cc_final: 0.7600 (tm-30) REVERT: G 4577 LEU cc_start: 0.9439 (OUTLIER) cc_final: 0.9226 (tt) REVERT: G 4682 GLU cc_start: 0.8957 (tp30) cc_final: 0.8740 (tp30) REVERT: G 4691 GLN cc_start: 0.7571 (tp40) cc_final: 0.7000 (tp40) REVERT: G 4796 MET cc_start: 0.9210 (tpt) cc_final: 0.8935 (mmm) REVERT: G 4798 MET cc_start: 0.9512 (mmp) cc_final: 0.9244 (mmm) REVERT: G 4835 LYS cc_start: 0.8176 (mttp) cc_final: 0.7636 (mmtt) REVERT: G 4945 ASP cc_start: 0.8299 (t70) cc_final: 0.7960 (t0) REVERT: G 4952 GLU cc_start: 0.8588 (pp20) cc_final: 0.8228 (tm-30) outliers start: 251 outliers final: 129 residues processed: 1257 average time/residue: 0.9456 time to fit residues: 2130.5348 Evaluate side-chains 1082 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 937 time to evaluate : 9.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 1192 CYS Chi-restraints excluded: chain B residue 1209 SER Chi-restraints excluded: chain B residue 1637 MET Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2010 LEU Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2180 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4899 ASP Chi-restraints excluded: chain B residue 4966 ASP Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 1209 SER Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 2010 LEU Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2180 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4850 LEU Chi-restraints excluded: chain E residue 4966 ASP Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5035 GLN Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1209 SER Chi-restraints excluded: chain I residue 1637 MET Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2010 LEU Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3717 ASP Chi-restraints excluded: chain I residue 3718 GLU Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4823 LEU Chi-restraints excluded: chain I residue 4899 ASP Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4966 ASP Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 1192 CYS Chi-restraints excluded: chain G residue 1209 SER Chi-restraints excluded: chain G residue 1637 MET Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 2010 LEU Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2159 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2180 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3987 ASP Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4577 LEU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4899 ASP Chi-restraints excluded: chain G residue 4929 LEU Chi-restraints excluded: chain G residue 4966 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 8.9990 chunk 15 optimal weight: 0.0570 chunk 32 optimal weight: 7.9990 chunk 26 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 5.9990 chunk 34 optimal weight: 2.9990 chunk 9 optimal weight: 9.9990 chunk 13 optimal weight: 8.9990 chunk 7 optimal weight: 5.9990 chunk 22 optimal weight: 9.9990 overall best weight: 4.6106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 43 ASN H 43 ASN J 43 ASN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2441 HIS ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3897 ASN ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3994 HIS ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4553 ASN B4803 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3897 ASN ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3994 HIS ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4553 ASN E4803 HIS ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 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** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3897 ASN ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3994 HIS ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4553 ASN I4803 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3897 ASN ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7986 moved from start: 0.3965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 123012 Z= 0.321 Angle : 0.696 13.323 167720 Z= 0.350 Chirality : 0.041 0.336 19600 Planarity : 0.005 0.073 22092 Dihedral : 5.571 54.505 18080 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 10.89 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.75 % Favored : 88.10 % Rotamer: Outliers : 3.16 % Allowed : 11.57 % Favored : 85.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % 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: -2.09 (0.07), residues: 13356 helix: -0.14 (0.07), residues: 5944 sheet: -1.43 (0.16), residues: 1188 loop : -2.69 (0.07), residues: 6224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP G4767 HIS 0.007 0.001 HIS I2441 PHE 0.027 0.002 PHE E4807 TYR 0.043 0.002 TYR I1712 ARG 0.007 0.001 ARG B4736 *********************** 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 1286 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 326 poor density : 960 time to evaluate : 9.709 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: F 29 MET cc_start: 0.8551 (tpp) cc_final: 0.8252 (tpp) REVERT: F 106 LEU cc_start: 0.8308 (mm) cc_final: 0.7754 (pt) REVERT: A 30 LEU cc_start: 0.9455 (mp) cc_final: 0.9183 (mm) REVERT: A 47 LYS cc_start: 0.9249 (mttt) cc_final: 0.8985 (mmtm) REVERT: A 66 MET cc_start: 0.7905 (tpp) cc_final: 0.7691 (tpp) REVERT: H 30 LEU cc_start: 0.9455 (mp) cc_final: 0.9176 (mm) REVERT: H 47 LYS cc_start: 0.9253 (mttt) cc_final: 0.8994 (mmtm) REVERT: H 66 MET cc_start: 0.7896 (tpp) cc_final: 0.7668 (tpp) REVERT: J 47 LYS cc_start: 0.9252 (mttt) cc_final: 0.8979 (mmtm) REVERT: J 66 MET cc_start: 0.7960 (tpp) cc_final: 0.7737 (tpp) REVERT: B 205 ILE cc_start: 0.9541 (tp) cc_final: 0.9284 (tp) REVERT: B 591 ASP cc_start: 0.9303 (t0) cc_final: 0.9006 (t0) REVERT: B 688 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8551 (pp) REVERT: B 1100 MET cc_start: 0.8096 (ptp) cc_final: 0.7672 (ptp) REVERT: B 1655 GLU cc_start: 0.7989 (tp30) cc_final: 0.7626 (tt0) REVERT: B 1713 ASP cc_start: 0.7707 (t70) cc_final: 0.7182 (t0) REVERT: B 2161 GLN cc_start: 0.8805 (OUTLIER) cc_final: 0.8463 (pm20) REVERT: B 2203 MET cc_start: 0.8653 (tpp) cc_final: 0.8370 (tpp) REVERT: B 2228 MET cc_start: 0.8927 (ppp) cc_final: 0.8673 (tmm) REVERT: B 2423 MET cc_start: 0.8256 (tmm) cc_final: 0.7661 (tmm) REVERT: B 3673 MET cc_start: 0.9036 (tpp) cc_final: 0.8715 (mmm) REVERT: B 3710 LEU cc_start: 0.9555 (OUTLIER) cc_final: 0.9175 (mm) REVERT: B 3711 THR cc_start: 0.9191 (m) cc_final: 0.8836 (p) REVERT: B 3756 LYS cc_start: 0.9201 (ttmp) cc_final: 0.8851 (mtmt) REVERT: B 3805 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.9115 (pp) REVERT: B 3838 THR cc_start: 0.9147 (m) cc_final: 0.8804 (p) REVERT: B 3877 ASP cc_start: 0.8317 (m-30) cc_final: 0.7875 (m-30) REVERT: B 3882 GLN cc_start: 0.9133 (tt0) cc_final: 0.8746 (tm-30) REVERT: B 3928 GLU cc_start: 0.8301 (tp30) cc_final: 0.7935 (tp30) REVERT: B 4098 ASP cc_start: 0.8513 (m-30) cc_final: 0.8093 (m-30) REVERT: B 4232 GLU cc_start: 0.8840 (tp30) cc_final: 0.8370 (tp30) REVERT: B 4578 LEU cc_start: 0.9451 (mt) cc_final: 0.9214 (tt) REVERT: B 4682 GLU cc_start: 0.8930 (tp30) cc_final: 0.8619 (tp30) REVERT: B 4726 ASP cc_start: 0.8226 (m-30) cc_final: 0.8016 (p0) REVERT: B 4796 MET cc_start: 0.9202 (tpt) cc_final: 0.8912 (tpt) REVERT: B 4798 MET cc_start: 0.9509 (mmp) cc_final: 0.9254 (mmm) REVERT: B 4835 LYS cc_start: 0.8282 (mttp) cc_final: 0.7702 (mmtt) REVERT: B 4874 MET cc_start: 0.8196 (mmm) cc_final: 0.7875 (mmm) REVERT: B 4884 LEU cc_start: 0.9342 (tt) cc_final: 0.8940 (tp) REVERT: B 4945 ASP cc_start: 0.8388 (t70) cc_final: 0.8056 (t0) REVERT: E 116 MET cc_start: 0.7982 (mtm) cc_final: 0.7635 (mtt) REVERT: E 205 ILE cc_start: 0.9541 (tp) cc_final: 0.9277 (tp) REVERT: E 591 ASP cc_start: 0.9303 (t0) cc_final: 0.9006 (t0) REVERT: E 667 MET cc_start: 0.7030 (tpp) cc_final: 0.6627 (tpp) REVERT: E 1100 MET cc_start: 0.8101 (ptp) cc_final: 0.7709 (ptp) REVERT: E 1655 GLU cc_start: 0.8246 (tp30) cc_final: 0.7002 (tt0) REVERT: E 1713 ASP cc_start: 0.7770 (t70) cc_final: 0.7263 (t70) REVERT: E 2161 GLN cc_start: 0.8808 (OUTLIER) cc_final: 0.8469 (pm20) REVERT: E 2203 MET cc_start: 0.8584 (tpp) cc_final: 0.8247 (tpp) REVERT: E 2228 MET cc_start: 0.8920 (ppp) cc_final: 0.8666 (tmm) REVERT: E 2423 MET cc_start: 0.8251 (tmm) cc_final: 0.7658 (tmm) REVERT: E 3655 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8586 (tm-30) REVERT: E 3673 MET cc_start: 0.9090 (tpp) cc_final: 0.8795 (mmm) REVERT: E 3710 LEU cc_start: 0.9552 (OUTLIER) cc_final: 0.9166 (mm) REVERT: E 3711 THR cc_start: 0.9175 (m) cc_final: 0.8831 (p) REVERT: E 3756 LYS cc_start: 0.9204 (ttmp) cc_final: 0.8857 (mtmt) REVERT: E 3805 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.9178 (pp) REVERT: E 3838 THR cc_start: 0.9145 (m) cc_final: 0.8805 (p) REVERT: E 3877 ASP cc_start: 0.8315 (m-30) cc_final: 0.7866 (m-30) REVERT: E 3882 GLN cc_start: 0.9116 (tt0) cc_final: 0.8719 (tm-30) REVERT: E 3928 GLU cc_start: 0.8298 (tp30) cc_final: 0.7925 (tp30) REVERT: E 4682 GLU cc_start: 0.8930 (tp30) cc_final: 0.8606 (tp30) REVERT: E 4691 GLN cc_start: 0.7858 (tp40) cc_final: 0.7317 (tp40) REVERT: E 4726 ASP cc_start: 0.8218 (m-30) cc_final: 0.8000 (p0) REVERT: E 4796 MET cc_start: 0.9182 (tpt) cc_final: 0.8910 (tpt) REVERT: E 4835 LYS cc_start: 0.8255 (mttp) cc_final: 0.7689 (mmtt) REVERT: E 4874 MET cc_start: 0.8173 (mmm) cc_final: 0.7886 (mmm) REVERT: E 4884 LEU cc_start: 0.9332 (tt) cc_final: 0.8835 (mp) REVERT: E 4945 ASP cc_start: 0.8373 (t70) cc_final: 0.8049 (t0) REVERT: E 5013 MET cc_start: 0.8451 (mtt) cc_final: 0.8172 (mtt) REVERT: E 5033 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.8384 (tp30) REVERT: I 205 ILE cc_start: 0.9540 (tp) cc_final: 0.9283 (tp) REVERT: I 591 ASP cc_start: 0.9306 (t0) cc_final: 0.9015 (t0) REVERT: I 688 LEU cc_start: 0.8807 (OUTLIER) cc_final: 0.8542 (pp) REVERT: I 1100 MET cc_start: 0.8115 (ptp) cc_final: 0.7669 (ptp) REVERT: I 1655 GLU cc_start: 0.8281 (tp30) cc_final: 0.6849 (tt0) REVERT: I 1713 ASP cc_start: 0.7763 (t70) cc_final: 0.7241 (t0) REVERT: I 2161 GLN cc_start: 0.8810 (OUTLIER) cc_final: 0.8481 (pm20) REVERT: I 2228 MET cc_start: 0.8928 (ppp) cc_final: 0.8669 (tmm) REVERT: I 2423 MET cc_start: 0.8251 (tmm) cc_final: 0.7650 (tmm) REVERT: I 3710 LEU cc_start: 0.9545 (OUTLIER) cc_final: 0.9161 (mm) REVERT: I 3711 THR cc_start: 0.9177 (m) cc_final: 0.8838 (p) REVERT: I 3718 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7642 (tm-30) REVERT: I 3756 LYS cc_start: 0.9189 (ttmp) cc_final: 0.8842 (mtmt) REVERT: I 3805 LEU cc_start: 0.9437 (OUTLIER) cc_final: 0.9118 (pp) REVERT: I 3838 THR cc_start: 0.9153 (m) cc_final: 0.8808 (p) REVERT: I 3877 ASP cc_start: 0.8330 (m-30) cc_final: 0.7933 (m-30) REVERT: I 3882 GLN cc_start: 0.9123 (tt0) cc_final: 0.8718 (tm-30) REVERT: I 3928 GLU cc_start: 0.8279 (tp30) cc_final: 0.7907 (tp30) REVERT: I 4018 ASP cc_start: 0.8990 (t0) cc_final: 0.8770 (t0) REVERT: I 4138 ASP cc_start: 0.8125 (p0) cc_final: 0.7921 (p0) REVERT: I 4578 LEU cc_start: 0.9436 (mt) cc_final: 0.9219 (tt) REVERT: I 4682 GLU cc_start: 0.8904 (tp30) cc_final: 0.8598 (tp30) REVERT: I 4726 ASP cc_start: 0.8234 (m-30) cc_final: 0.8001 (p0) REVERT: I 4796 MET cc_start: 0.9209 (tpt) cc_final: 0.8934 (tpt) REVERT: I 4835 LYS cc_start: 0.8287 (mttp) cc_final: 0.7711 (mmtt) REVERT: I 4884 LEU cc_start: 0.9418 (tt) cc_final: 0.8935 (tp) REVERT: I 4945 ASP cc_start: 0.8385 (t70) cc_final: 0.8049 (t0) REVERT: G 205 ILE cc_start: 0.9539 (tp) cc_final: 0.9289 (tp) REVERT: G 591 ASP cc_start: 0.9306 (t0) cc_final: 0.9011 (t0) REVERT: G 667 MET cc_start: 0.7822 (tpt) cc_final: 0.7617 (tpt) REVERT: G 941 MET cc_start: 0.5641 (tpp) cc_final: 0.5126 (tpp) REVERT: G 977 LEU cc_start: 0.5127 (OUTLIER) cc_final: 0.4837 (pp) REVERT: G 1100 MET cc_start: 0.8048 (ptp) cc_final: 0.7183 (ptp) REVERT: G 1636 MET cc_start: 0.8395 (ppp) cc_final: 0.6731 (ppp) REVERT: G 1655 GLU cc_start: 0.8019 (tp30) cc_final: 0.7627 (tt0) REVERT: G 1713 ASP cc_start: 0.7734 (t70) cc_final: 0.7291 (t70) REVERT: G 2161 GLN cc_start: 0.8726 (OUTLIER) cc_final: 0.8240 (pt0) REVERT: G 2178 MET cc_start: 0.9347 (ttt) cc_final: 0.9016 (tmm) REVERT: G 2180 GLN cc_start: 0.8953 (OUTLIER) cc_final: 0.8743 (mp10) REVERT: G 2423 MET cc_start: 0.8184 (tmm) cc_final: 0.7628 (tmm) REVERT: G 3673 MET cc_start: 0.9099 (tpp) cc_final: 0.8809 (mmm) REVERT: G 3710 LEU cc_start: 0.9560 (OUTLIER) cc_final: 0.9182 (mm) REVERT: G 3711 THR cc_start: 0.9209 (m) cc_final: 0.8837 (p) REVERT: G 3729 MET cc_start: 0.9211 (mtt) cc_final: 0.8931 (mtm) REVERT: G 3756 LYS cc_start: 0.9218 (ttmp) cc_final: 0.8810 (mtmm) REVERT: G 3805 LEU cc_start: 0.9483 (OUTLIER) cc_final: 0.9191 (pp) REVERT: G 3838 THR cc_start: 0.9129 (m) cc_final: 0.8789 (p) REVERT: G 3877 ASP cc_start: 0.8234 (m-30) cc_final: 0.7767 (m-30) REVERT: G 3882 GLN cc_start: 0.9098 (tt0) cc_final: 0.8678 (tm-30) REVERT: G 3928 GLU cc_start: 0.8283 (tp30) cc_final: 0.7934 (tp30) REVERT: G 4018 ASP cc_start: 0.9019 (t70) cc_final: 0.8819 (t0) REVERT: G 4097 MET cc_start: 0.8868 (mmp) cc_final: 0.8602 (mmp) REVERT: G 4098 ASP cc_start: 0.8379 (m-30) cc_final: 0.8062 (m-30) REVERT: G 4138 ASP cc_start: 0.8226 (p0) cc_final: 0.7871 (p0) REVERT: G 4168 GLU cc_start: 0.8713 (tp30) cc_final: 0.8508 (tp30) REVERT: G 4250 GLN cc_start: 0.7989 (tm-30) cc_final: 0.7601 (tm-30) REVERT: G 4796 MET cc_start: 0.9198 (tpt) cc_final: 0.8898 (tpt) REVERT: G 4798 MET cc_start: 0.9514 (mmp) cc_final: 0.9254 (mmm) REVERT: G 4835 LYS cc_start: 0.8255 (mttp) cc_final: 0.7676 (mmtt) REVERT: G 4874 MET cc_start: 0.8158 (mmm) cc_final: 0.7832 (mmm) REVERT: G 4945 ASP cc_start: 0.8343 (t70) cc_final: 0.8041 (t0) REVERT: G 4952 GLU cc_start: 0.8564 (pp20) cc_final: 0.8244 (tm-30) outliers start: 326 outliers final: 217 residues processed: 1235 average time/residue: 0.9421 time to fit residues: 2098.7792 Evaluate side-chains 1154 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 919 time to evaluate : 9.404 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 61 GLU Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 66 CYS Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 607 CYS Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 652 ARG Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 707 VAL Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1192 CYS Chi-restraints excluded: chain B residue 1209 SER Chi-restraints excluded: chain B residue 1637 MET Chi-restraints excluded: chain B residue 1666 THR Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3710 LEU Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3816 MET Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 3913 ILE Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4104 THR Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4704 LEU Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4792 LEU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4891 VAL Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4966 ASP Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 66 CYS Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 607 CYS Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 707 VAL Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 977 LEU Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1209 SER Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 2144 ILE Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2215 LEU Chi-restraints excluded: chain E residue 2290 LEU Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2441 HIS Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3671 ASP Chi-restraints excluded: chain E residue 3710 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3816 MET Chi-restraints excluded: chain E residue 3913 ILE Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4064 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4104 THR Chi-restraints excluded: chain E residue 4164 LEU Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4704 LEU Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4792 LEU Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4850 LEU Chi-restraints excluded: chain E residue 4891 VAL Chi-restraints excluded: chain E residue 4956 THR Chi-restraints excluded: chain E residue 4966 ASP Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5033 GLU Chi-restraints excluded: chain E residue 5036 LEU Chi-restraints excluded: chain I residue 66 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 388 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 652 ARG Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 707 VAL Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 977 LEU Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1209 SER Chi-restraints excluded: chain I residue 1637 MET Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2144 ILE Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2290 LEU Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3671 ASP Chi-restraints excluded: chain I residue 3710 LEU Chi-restraints excluded: chain I residue 3718 GLU Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3816 MET Chi-restraints excluded: chain I residue 3913 ILE Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4104 THR Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4704 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4792 LEU Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4966 ASP Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain I residue 5033 GLU Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 707 VAL Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 977 LEU Chi-restraints excluded: chain G residue 1192 CYS Chi-restraints excluded: chain G residue 1209 SER Chi-restraints excluded: chain G residue 1666 THR Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1863 LEU Chi-restraints excluded: chain G residue 2144 ILE Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2180 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2215 LEU Chi-restraints excluded: chain G residue 2290 LEU Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3710 LEU Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3816 MET Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3913 ILE Chi-restraints excluded: chain G residue 3987 ASP Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4104 THR Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4704 LEU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4792 LEU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4891 VAL Chi-restraints excluded: chain G residue 4929 LEU Chi-restraints excluded: chain G residue 4966 ASP Chi-restraints excluded: chain G residue 5036 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 5.9990 chunk 38 optimal weight: 20.0000 chunk 32 optimal weight: 9.9990 chunk 17 optimal weight: 10.0000 chunk 3 optimal weight: 10.0000 chunk 12 optimal weight: 10.0000 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 7.9990 chunk 4 optimal weight: 4.9990 chunk 22 optimal weight: 10.0000 chunk 28 optimal weight: 5.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 43 ASN ** H 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 383 HIS ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4094 GLN ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4973 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 383 HIS ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4201 ASN ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 383 HIS ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2441 HIS ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4728 HIS I4973 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 866 HIS ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3950 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3994 HIS ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8035 moved from start: 0.4451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.093 123012 Z= 0.455 Angle : 0.799 14.613 167720 Z= 0.402 Chirality : 0.044 0.301 19600 Planarity : 0.005 0.073 22092 Dihedral : 5.928 55.036 18080 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.17 % Allowed : 12.90 % Favored : 86.93 % Rotamer: Outliers : 3.63 % Allowed : 12.96 % Favored : 83.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.21 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.07), residues: 13356 helix: -0.27 (0.07), residues: 5996 sheet: -1.58 (0.15), residues: 1200 loop : -2.74 (0.07), residues: 6160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP E3661 HIS 0.009 0.002 HIS E1665 PHE 0.032 0.002 PHE I 195 TYR 0.051 0.002 TYR G1712 ARG 0.013 0.001 ARG I4188 *********************** 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 1292 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 917 time to evaluate : 9.565 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: F 29 MET cc_start: 0.8474 (tpp) cc_final: 0.8180 (tpp) REVERT: F 73 LYS cc_start: 0.9145 (tttt) cc_final: 0.8771 (tmmt) REVERT: A 47 LYS cc_start: 0.9231 (mttt) cc_final: 0.8990 (mmtm) REVERT: A 66 MET cc_start: 0.7910 (tpp) cc_final: 0.7604 (tpp) REVERT: H 47 LYS cc_start: 0.9239 (mttt) cc_final: 0.8994 (mmtm) REVERT: H 66 MET cc_start: 0.7907 (tpp) cc_final: 0.7600 (tpp) REVERT: J 47 LYS cc_start: 0.9251 (mttt) cc_final: 0.8983 (mmtm) REVERT: J 66 MET cc_start: 0.7946 (tpp) cc_final: 0.7639 (tpp) REVERT: B 19 GLU cc_start: 0.7597 (mp0) cc_final: 0.7270 (mp0) REVERT: B 195 PHE cc_start: 0.5472 (OUTLIER) cc_final: 0.4735 (m-10) REVERT: B 205 ILE cc_start: 0.9569 (tp) cc_final: 0.9323 (tp) REVERT: B 591 ASP cc_start: 0.9342 (t0) cc_final: 0.9083 (t0) REVERT: B 667 MET cc_start: 0.7229 (tpp) cc_final: 0.6960 (tpp) REVERT: B 688 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8315 (pp) REVERT: B 835 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.5742 (ttp80) REVERT: B 941 MET cc_start: 0.6948 (mpp) cc_final: 0.6642 (mmm) REVERT: B 1100 MET cc_start: 0.8199 (ptp) cc_final: 0.7759 (ptp) REVERT: B 1152 MET cc_start: 0.8841 (mtm) cc_final: 0.8531 (mtp) REVERT: B 1655 GLU cc_start: 0.8074 (tp30) cc_final: 0.7729 (tt0) REVERT: B 2161 GLN cc_start: 0.8764 (OUTLIER) cc_final: 0.8458 (pm20) REVERT: B 2203 MET cc_start: 0.8584 (tpp) cc_final: 0.8374 (tpp) REVERT: B 2228 MET cc_start: 0.9057 (ppp) cc_final: 0.8825 (tmm) REVERT: B 2423 MET cc_start: 0.8240 (tmm) cc_final: 0.7867 (tmm) REVERT: B 3673 MET cc_start: 0.8986 (tpp) cc_final: 0.8619 (mmm) REVERT: B 3710 LEU cc_start: 0.9588 (OUTLIER) cc_final: 0.9241 (mm) REVERT: B 3711 THR cc_start: 0.9285 (m) cc_final: 0.8946 (p) REVERT: B 3805 LEU cc_start: 0.9411 (OUTLIER) cc_final: 0.9071 (pp) REVERT: B 3838 THR cc_start: 0.9182 (m) cc_final: 0.8854 (p) REVERT: B 3877 ASP cc_start: 0.8601 (m-30) cc_final: 0.8216 (m-30) REVERT: B 3882 GLN cc_start: 0.9133 (tt0) cc_final: 0.8724 (tm-30) REVERT: B 3928 GLU cc_start: 0.8442 (tp30) cc_final: 0.8182 (tp30) REVERT: B 4098 ASP cc_start: 0.8552 (m-30) cc_final: 0.8102 (m-30) REVERT: B 4232 GLU cc_start: 0.8985 (tp30) cc_final: 0.8411 (tp30) REVERT: B 4682 GLU cc_start: 0.9016 (tp30) cc_final: 0.8678 (tp30) REVERT: B 4691 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.8154 (tp-100) REVERT: B 4796 MET cc_start: 0.9193 (tpt) cc_final: 0.8922 (tpt) REVERT: B 4798 MET cc_start: 0.9576 (mmp) cc_final: 0.9304 (mmm) REVERT: B 4835 LYS cc_start: 0.8371 (mttp) cc_final: 0.7786 (mmtt) REVERT: B 4922 PHE cc_start: 0.8542 (t80) cc_final: 0.8206 (t80) REVERT: B 4945 ASP cc_start: 0.8291 (t70) cc_final: 0.7989 (t0) REVERT: E 19 GLU cc_start: 0.7688 (mp0) cc_final: 0.7364 (mp0) REVERT: E 116 MET cc_start: 0.8072 (mtm) cc_final: 0.7846 (mtm) REVERT: E 205 ILE cc_start: 0.9554 (tp) cc_final: 0.9306 (tp) REVERT: E 591 ASP cc_start: 0.9344 (t0) cc_final: 0.9079 (t0) REVERT: E 642 THR cc_start: 0.8902 (OUTLIER) cc_final: 0.8665 (p) REVERT: E 667 MET cc_start: 0.7237 (tpp) cc_final: 0.6741 (tpt) REVERT: E 835 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.5731 (ttp80) REVERT: E 1100 MET cc_start: 0.8155 (ptp) cc_final: 0.7755 (ptp) REVERT: E 1655 GLU cc_start: 0.8094 (tp30) cc_final: 0.7726 (tt0) REVERT: E 2161 GLN cc_start: 0.8759 (OUTLIER) cc_final: 0.8456 (pm20) REVERT: E 2203 MET cc_start: 0.8619 (tpp) cc_final: 0.8386 (tpp) REVERT: E 2228 MET cc_start: 0.9055 (ppp) cc_final: 0.8805 (tmm) REVERT: E 2423 MET cc_start: 0.8220 (tmm) cc_final: 0.7839 (tmm) REVERT: E 3655 GLU cc_start: 0.8948 (tm-30) cc_final: 0.8721 (tm-30) REVERT: E 3673 MET cc_start: 0.8981 (tpp) cc_final: 0.8609 (mmm) REVERT: E 3710 LEU cc_start: 0.9577 (OUTLIER) cc_final: 0.9237 (mm) REVERT: E 3711 THR cc_start: 0.9302 (m) cc_final: 0.8952 (p) REVERT: E 3805 LEU cc_start: 0.9441 (OUTLIER) cc_final: 0.9126 (pp) REVERT: E 3838 THR cc_start: 0.9185 (m) cc_final: 0.8858 (p) REVERT: E 3877 ASP cc_start: 0.8609 (m-30) cc_final: 0.8249 (m-30) REVERT: E 3882 GLN cc_start: 0.9111 (tt0) cc_final: 0.8722 (tm-30) REVERT: E 3928 GLU cc_start: 0.8451 (tp30) cc_final: 0.8199 (tp30) REVERT: E 4691 GLN cc_start: 0.7990 (tp40) cc_final: 0.7746 (tp40) REVERT: E 4796 MET cc_start: 0.9174 (tpt) cc_final: 0.8962 (tpt) REVERT: E 4835 LYS cc_start: 0.8344 (mttp) cc_final: 0.7775 (mmtt) REVERT: E 4922 PHE cc_start: 0.8542 (t80) cc_final: 0.8191 (t80) REVERT: E 4945 ASP cc_start: 0.8331 (t70) cc_final: 0.8028 (t0) REVERT: E 5013 MET cc_start: 0.8527 (mtt) cc_final: 0.8326 (mtt) REVERT: E 5035 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8065 (mp10) REVERT: I 19 GLU cc_start: 0.7597 (mp0) cc_final: 0.7271 (mp0) REVERT: I 205 ILE cc_start: 0.9563 (tp) cc_final: 0.9317 (tp) REVERT: I 591 ASP cc_start: 0.9345 (t0) cc_final: 0.9088 (t0) REVERT: I 642 THR cc_start: 0.8892 (OUTLIER) cc_final: 0.8658 (p) REVERT: I 667 MET cc_start: 0.7273 (tpp) cc_final: 0.6988 (tpp) REVERT: I 688 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8305 (pp) REVERT: I 835 ARG cc_start: 0.8331 (OUTLIER) cc_final: 0.5734 (ttp80) REVERT: I 941 MET cc_start: 0.6954 (mpp) cc_final: 0.6652 (mmm) REVERT: I 1100 MET cc_start: 0.8210 (ptp) cc_final: 0.7755 (ptp) REVERT: I 1152 MET cc_start: 0.8215 (mtp) cc_final: 0.8002 (ttm) REVERT: I 2161 GLN cc_start: 0.8785 (OUTLIER) cc_final: 0.8478 (pm20) REVERT: I 2215 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8953 (mm) REVERT: I 2228 MET cc_start: 0.9060 (ppp) cc_final: 0.8802 (tmm) REVERT: I 2423 MET cc_start: 0.8235 (tmm) cc_final: 0.7859 (tmm) REVERT: I 3673 MET cc_start: 0.9010 (tpp) cc_final: 0.8650 (mmm) REVERT: I 3710 LEU cc_start: 0.9576 (OUTLIER) cc_final: 0.9234 (mm) REVERT: I 3711 THR cc_start: 0.9300 (m) cc_final: 0.8945 (p) REVERT: I 3805 LEU cc_start: 0.9445 (OUTLIER) cc_final: 0.9114 (pp) REVERT: I 3838 THR cc_start: 0.9180 (m) cc_final: 0.8847 (p) REVERT: I 3877 ASP cc_start: 0.8695 (m-30) cc_final: 0.8348 (m-30) REVERT: I 3882 GLN cc_start: 0.9115 (tt0) cc_final: 0.8717 (tm-30) REVERT: I 3928 GLU cc_start: 0.8435 (tp30) cc_final: 0.8178 (tp30) REVERT: I 4138 ASP cc_start: 0.8289 (p0) cc_final: 0.8087 (p0) REVERT: I 4578 LEU cc_start: 0.9463 (mt) cc_final: 0.9258 (tt) REVERT: I 4682 GLU cc_start: 0.9018 (tp30) cc_final: 0.8675 (tp30) REVERT: I 4691 GLN cc_start: 0.8315 (tp40) cc_final: 0.7987 (tp40) REVERT: I 4768 LEU cc_start: 0.6219 (OUTLIER) cc_final: 0.6016 (tt) REVERT: I 4796 MET cc_start: 0.9187 (tpt) cc_final: 0.8928 (tpt) REVERT: I 4835 LYS cc_start: 0.8363 (mttp) cc_final: 0.7772 (mmtt) REVERT: I 4880 MET cc_start: 0.8087 (ttt) cc_final: 0.7476 (tmm) REVERT: I 4922 PHE cc_start: 0.8545 (t80) cc_final: 0.8211 (t80) REVERT: I 4945 ASP cc_start: 0.8412 (t70) cc_final: 0.8094 (t0) REVERT: G 19 GLU cc_start: 0.7576 (mp0) cc_final: 0.7229 (mp0) REVERT: G 116 MET cc_start: 0.8045 (mtm) cc_final: 0.7802 (mtm) REVERT: G 205 ILE cc_start: 0.9563 (tp) cc_final: 0.9318 (tp) REVERT: G 591 ASP cc_start: 0.9350 (t0) cc_final: 0.9084 (t0) REVERT: G 667 MET cc_start: 0.7849 (tpt) cc_final: 0.7442 (tpt) REVERT: G 977 LEU cc_start: 0.4492 (OUTLIER) cc_final: 0.4207 (pp) REVERT: G 1100 MET cc_start: 0.8224 (ptp) cc_final: 0.7755 (ptp) REVERT: G 1655 GLU cc_start: 0.8076 (tp30) cc_final: 0.7730 (tt0) REVERT: G 2161 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.8260 (pt0) REVERT: G 2178 MET cc_start: 0.9442 (ttt) cc_final: 0.8937 (tmm) REVERT: G 2228 MET cc_start: 0.8969 (ppp) cc_final: 0.8612 (tmm) REVERT: G 2423 MET cc_start: 0.8302 (tmm) cc_final: 0.7709 (tmm) REVERT: G 3673 MET cc_start: 0.9000 (tpp) cc_final: 0.8626 (mmm) REVERT: G 3710 LEU cc_start: 0.9601 (OUTLIER) cc_final: 0.9302 (mm) REVERT: G 3729 MET cc_start: 0.9252 (mtt) cc_final: 0.9009 (mtm) REVERT: G 3805 LEU cc_start: 0.9446 (OUTLIER) cc_final: 0.9134 (pp) REVERT: G 3838 THR cc_start: 0.9140 (m) cc_final: 0.8808 (p) REVERT: G 3877 ASP cc_start: 0.8518 (m-30) cc_final: 0.8177 (m-30) REVERT: G 3882 GLN cc_start: 0.9131 (tt0) cc_final: 0.8717 (tm-30) REVERT: G 3928 GLU cc_start: 0.8463 (tp30) cc_final: 0.8219 (tp30) REVERT: G 4138 ASP cc_start: 0.8325 (p0) cc_final: 0.8027 (p0) REVERT: G 4250 GLN cc_start: 0.8211 (tm-30) cc_final: 0.7759 (tm-30) REVERT: G 4691 GLN cc_start: 0.8301 (tp40) cc_final: 0.8016 (tp40) REVERT: G 4796 MET cc_start: 0.9186 (tpt) cc_final: 0.8910 (tpt) REVERT: G 4798 MET cc_start: 0.9577 (mmp) cc_final: 0.9306 (mmm) REVERT: G 4835 LYS cc_start: 0.8345 (mttp) cc_final: 0.7747 (mmtt) REVERT: G 4880 MET cc_start: 0.8057 (ttt) cc_final: 0.7304 (tmm) REVERT: G 4945 ASP cc_start: 0.8333 (t70) cc_final: 0.8033 (t0) REVERT: G 5016 GLU cc_start: 0.8968 (tt0) cc_final: 0.8637 (tt0) outliers start: 375 outliers final: 248 residues processed: 1250 average time/residue: 0.9581 time to fit residues: 2168.4242 Evaluate side-chains 1141 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 868 time to evaluate : 9.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 61 GLU Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 61 GLU Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain B residue 21 VAL Chi-restraints excluded: chain B residue 66 CYS Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 195 PHE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 607 CYS Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 652 ARG Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 835 ARG Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1192 CYS Chi-restraints excluded: chain B residue 1209 SER Chi-restraints excluded: chain B residue 1637 MET Chi-restraints excluded: chain B residue 1666 THR Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2290 LEU Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2441 HIS Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3710 LEU Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3816 MET Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 3913 ILE Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4104 THR Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4658 ILE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4704 LEU Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4792 LEU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4815 ASP Chi-restraints excluded: chain B residue 4891 VAL Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4932 ILE Chi-restraints excluded: chain B residue 4973 HIS Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 66 CYS Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 195 PHE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 551 LEU Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 607 CYS Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 642 THR Chi-restraints excluded: chain E residue 652 ARG Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 835 ARG Chi-restraints excluded: chain E residue 977 LEU Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1209 SER Chi-restraints excluded: chain E residue 1234 VAL Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 2144 ILE Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2290 LEU Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2441 HIS Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3710 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3816 MET Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3844 LEU Chi-restraints excluded: chain E residue 3913 ILE Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4064 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4104 THR Chi-restraints excluded: chain E residue 4164 LEU Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4658 ILE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4704 LEU Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4792 LEU Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4815 ASP Chi-restraints excluded: chain E residue 4891 VAL Chi-restraints excluded: chain E residue 4899 ASP Chi-restraints excluded: chain E residue 4932 ILE Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5033 GLU Chi-restraints excluded: chain E residue 5035 GLN Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 66 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 195 PHE Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 551 LEU Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 642 THR Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 835 ARG Chi-restraints excluded: chain I residue 977 LEU Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1209 SER Chi-restraints excluded: chain I residue 1637 MET Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2144 ILE Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2290 LEU Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3710 LEU Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3816 MET Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 3913 ILE Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4104 THR Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4658 ILE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4704 LEU Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4815 ASP Chi-restraints excluded: chain I residue 4891 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4932 ILE Chi-restraints excluded: chain I residue 4973 HIS Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain I residue 5033 GLU Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 66 CYS Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 195 PHE Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 551 LEU Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 652 ARG Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 977 LEU Chi-restraints excluded: chain G residue 1109 LEU Chi-restraints excluded: chain G residue 1192 CYS Chi-restraints excluded: chain G residue 1209 SER Chi-restraints excluded: chain G residue 1666 THR Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1863 LEU Chi-restraints excluded: chain G residue 2144 ILE Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2159 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2280 VAL Chi-restraints excluded: chain G residue 2290 LEU Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3710 LEU Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3816 MET Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3844 LEU Chi-restraints excluded: chain G residue 3913 ILE Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3987 ASP Chi-restraints excluded: chain G residue 4024 VAL Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4104 THR Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4658 ILE Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4704 LEU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4792 LEU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4815 ASP Chi-restraints excluded: chain G residue 4891 VAL Chi-restraints excluded: chain G residue 4929 LEU Chi-restraints excluded: chain G residue 4932 ILE Chi-restraints excluded: chain G residue 4973 HIS Chi-restraints excluded: chain G residue 5033 GLU 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: 8.9990 chunk 38 optimal weight: 20.0000 chunk 24 optimal weight: 3.9990 chunk 23 optimal weight: 6.9990 chunk 17 optimal weight: 0.4980 chunk 15 optimal weight: 0.0070 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 1.9990 chunk 26 optimal weight: 3.9990 chunk 19 optimal weight: 0.9980 overall best weight: 1.5002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 379 HIS ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1719 HIS B1972 ASN ** B2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3643 ASN B3950 ASN B4094 GLN ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 379 HIS ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 866 HIS ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1719 HIS E1972 ASN ** E2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E3643 ASN E3950 ASN E4020 GLN ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** 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** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1719 HIS I1972 ASN ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3643 ASN I3950 ASN ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1719 HIS G1972 ASN ** G2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G3643 ASN G3950 ASN ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7959 moved from start: 0.4448 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.088 123012 Z= 0.169 Angle : 0.652 14.090 167720 Z= 0.322 Chirality : 0.039 0.323 19600 Planarity : 0.004 0.072 22092 Dihedral : 5.474 55.315 18080 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 10.25 Ramachandran Plot: Outliers : 0.13 % Allowed : 10.23 % Favored : 89.64 % Rotamer: Outliers : 2.31 % Allowed : 14.77 % Favored : 82.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % 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: -1.74 (0.07), residues: 13356 helix: 0.25 (0.07), residues: 5920 sheet: -1.35 (0.15), residues: 1232 loop : -2.60 (0.08), residues: 6204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP I4767 HIS 0.032 0.001 HIS I4973 PHE 0.017 0.001 PHE E4807 TYR 0.038 0.001 TYR E1712 ARG 0.008 0.000 ARG B4188 *********************** 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 1209 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 970 time to evaluate : 9.357 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: F 5 GLU cc_start: 0.8028 (mp0) cc_final: 0.7658 (mp0) REVERT: F 29 MET cc_start: 0.8470 (tpp) cc_final: 0.8211 (tpp) REVERT: F 66 MET cc_start: 0.7943 (tpp) cc_final: 0.7543 (mmm) REVERT: F 73 LYS cc_start: 0.9135 (tttt) cc_final: 0.8768 (tmmt) REVERT: F 106 LEU cc_start: 0.8169 (mm) cc_final: 0.7556 (pt) REVERT: A 29 MET cc_start: 0.8224 (tpp) cc_final: 0.7671 (tpt) REVERT: A 66 MET cc_start: 0.8014 (tpp) cc_final: 0.7768 (tpp) REVERT: A 71 ARG cc_start: 0.8371 (ttt180) cc_final: 0.8145 (mtp-110) REVERT: H 5 GLU cc_start: 0.7384 (mp0) cc_final: 0.6766 (mp0) REVERT: H 66 MET cc_start: 0.7999 (tpp) cc_final: 0.7754 (tpp) REVERT: H 71 ARG cc_start: 0.8369 (ttt180) cc_final: 0.8151 (mtp-110) REVERT: H 73 LYS cc_start: 0.8957 (tttt) cc_final: 0.8638 (tmmt) REVERT: J 35 LYS cc_start: 0.9390 (ptpp) cc_final: 0.9058 (ptmm) REVERT: J 66 MET cc_start: 0.8058 (tpp) cc_final: 0.7816 (tpp) REVERT: J 71 ARG cc_start: 0.8398 (ttt180) cc_final: 0.8168 (mtp-110) REVERT: B 19 GLU cc_start: 0.7470 (mp0) cc_final: 0.7143 (mp0) REVERT: B 205 ILE cc_start: 0.9526 (tp) cc_final: 0.9282 (tp) REVERT: B 591 ASP cc_start: 0.9214 (t0) cc_final: 0.8904 (t0) REVERT: B 642 THR cc_start: 0.8838 (OUTLIER) cc_final: 0.8572 (p) REVERT: B 667 MET cc_start: 0.7483 (tpp) cc_final: 0.7056 (tpt) REVERT: B 688 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8522 (pp) REVERT: B 941 MET cc_start: 0.6976 (mpp) cc_final: 0.6721 (mmm) REVERT: B 1100 MET cc_start: 0.8056 (ptp) cc_final: 0.7828 (ptp) REVERT: B 1152 MET cc_start: 0.8781 (mtm) cc_final: 0.8524 (mtp) REVERT: B 1703 LEU cc_start: 0.5954 (OUTLIER) cc_final: 0.5664 (pt) REVERT: B 2131 LEU cc_start: 0.9152 (mm) cc_final: 0.8796 (pt) REVERT: B 2161 GLN cc_start: 0.8758 (OUTLIER) cc_final: 0.8421 (pm20) REVERT: B 2178 MET cc_start: 0.9067 (tpp) cc_final: 0.8759 (tpp) REVERT: B 2180 GLN cc_start: 0.8826 (OUTLIER) cc_final: 0.8619 (mp10) REVERT: B 2228 MET cc_start: 0.8962 (ppp) cc_final: 0.8724 (tmm) REVERT: B 2292 GLU cc_start: 0.8308 (tp30) cc_final: 0.8033 (pp20) REVERT: B 2423 MET cc_start: 0.8184 (tmm) cc_final: 0.7808 (tmm) REVERT: B 3652 MET cc_start: 0.8804 (tpt) cc_final: 0.8320 (tpt) REVERT: B 3710 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9078 (mm) REVERT: B 3711 THR cc_start: 0.9295 (m) cc_final: 0.8946 (p) REVERT: B 3756 LYS cc_start: 0.9171 (ttmp) cc_final: 0.8813 (mtmt) REVERT: B 3805 LEU cc_start: 0.9355 (OUTLIER) cc_final: 0.9092 (pp) REVERT: B 3838 THR cc_start: 0.9092 (m) cc_final: 0.8753 (p) REVERT: B 3877 ASP cc_start: 0.8507 (m-30) cc_final: 0.8107 (m-30) REVERT: B 3882 GLN cc_start: 0.9107 (tt0) cc_final: 0.8740 (tm-30) REVERT: B 3928 GLU cc_start: 0.8121 (tp30) cc_final: 0.7682 (tp30) REVERT: B 4232 GLU cc_start: 0.8703 (tp30) cc_final: 0.8125 (tp30) REVERT: B 4796 MET cc_start: 0.9147 (tpt) cc_final: 0.8939 (tpt) REVERT: B 4798 MET cc_start: 0.9534 (mmp) cc_final: 0.9213 (mmm) REVERT: B 4835 LYS cc_start: 0.8248 (mttp) cc_final: 0.7713 (mmtt) REVERT: B 4884 LEU cc_start: 0.9375 (tt) cc_final: 0.8895 (mp) REVERT: B 4922 PHE cc_start: 0.8522 (t80) cc_final: 0.8147 (t80) REVERT: B 4945 ASP cc_start: 0.8336 (t70) cc_final: 0.8010 (t0) REVERT: E 19 GLU cc_start: 0.7654 (mp0) cc_final: 0.7302 (mp0) REVERT: E 116 MET cc_start: 0.7966 (mtm) cc_final: 0.7710 (mtm) REVERT: E 205 ILE cc_start: 0.9509 (tp) cc_final: 0.9263 (tp) REVERT: E 591 ASP cc_start: 0.9214 (t0) cc_final: 0.8907 (t0) REVERT: E 642 THR cc_start: 0.8851 (OUTLIER) cc_final: 0.8584 (p) REVERT: E 667 MET cc_start: 0.7185 (tpp) cc_final: 0.6698 (tpt) REVERT: E 835 ARG cc_start: 0.8073 (OUTLIER) cc_final: 0.5418 (ttp80) REVERT: E 1655 GLU cc_start: 0.8044 (tp30) cc_final: 0.7610 (tt0) REVERT: E 1703 LEU cc_start: 0.6465 (OUTLIER) cc_final: 0.6136 (pt) REVERT: E 2161 GLN cc_start: 0.8754 (OUTLIER) cc_final: 0.8421 (pm20) REVERT: E 2178 MET cc_start: 0.9060 (tpp) cc_final: 0.8759 (tpp) REVERT: E 2180 GLN cc_start: 0.8829 (OUTLIER) cc_final: 0.8619 (mp10) REVERT: E 2228 MET cc_start: 0.8871 (ppp) cc_final: 0.8633 (tmm) REVERT: E 2292 GLU cc_start: 0.8321 (tp30) cc_final: 0.8045 (pp20) REVERT: E 2423 MET cc_start: 0.8153 (tmm) cc_final: 0.7765 (tmm) REVERT: E 3652 MET cc_start: 0.8941 (tpt) cc_final: 0.8366 (tpt) REVERT: E 3655 GLU cc_start: 0.8788 (tm-30) cc_final: 0.8532 (tm-30) REVERT: E 3710 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9110 (mm) REVERT: E 3711 THR cc_start: 0.9252 (m) cc_final: 0.8907 (p) REVERT: E 3805 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9113 (pp) REVERT: E 3838 THR cc_start: 0.9106 (m) cc_final: 0.8745 (p) REVERT: E 3877 ASP cc_start: 0.8501 (m-30) cc_final: 0.8120 (m-30) REVERT: E 3882 GLN cc_start: 0.9107 (tt0) cc_final: 0.8721 (tm-30) REVERT: E 3928 GLU cc_start: 0.8111 (tp30) cc_final: 0.7660 (tp30) REVERT: E 4232 GLU cc_start: 0.8878 (tp30) cc_final: 0.8498 (tp30) REVERT: E 4796 MET cc_start: 0.9120 (tpt) cc_final: 0.8908 (tpt) REVERT: E 4835 LYS cc_start: 0.8213 (mttp) cc_final: 0.7694 (mmtt) REVERT: E 4884 LEU cc_start: 0.9389 (tt) cc_final: 0.8901 (mp) REVERT: E 4922 PHE cc_start: 0.8522 (t80) cc_final: 0.8148 (t80) REVERT: E 4945 ASP cc_start: 0.8337 (t70) cc_final: 0.8004 (t0) REVERT: E 5035 GLN cc_start: 0.8445 (OUTLIER) cc_final: 0.8013 (mp10) REVERT: I 19 GLU cc_start: 0.7469 (mp0) cc_final: 0.7140 (mp0) REVERT: I 205 ILE cc_start: 0.9524 (tp) cc_final: 0.9281 (tp) REVERT: I 591 ASP cc_start: 0.9244 (t0) cc_final: 0.8952 (t0) REVERT: I 642 THR cc_start: 0.8843 (OUTLIER) cc_final: 0.8583 (p) REVERT: I 688 LEU cc_start: 0.8744 (OUTLIER) cc_final: 0.8518 (pp) REVERT: I 835 ARG cc_start: 0.8085 (OUTLIER) cc_final: 0.5423 (ttp80) REVERT: I 941 MET cc_start: 0.7053 (mpp) cc_final: 0.6767 (mmm) REVERT: I 1100 MET cc_start: 0.8067 (ptp) cc_final: 0.7837 (ptp) REVERT: I 1152 MET cc_start: 0.8087 (mtp) cc_final: 0.7870 (ttm) REVERT: I 1703 LEU cc_start: 0.6456 (OUTLIER) cc_final: 0.6120 (pt) REVERT: I 2161 GLN cc_start: 0.8763 (OUTLIER) cc_final: 0.8430 (pm20) REVERT: I 2228 MET cc_start: 0.8898 (ppp) cc_final: 0.8641 (tmm) REVERT: I 2423 MET cc_start: 0.8178 (tmm) cc_final: 0.7799 (tmm) REVERT: I 3652 MET cc_start: 0.8780 (tpt) cc_final: 0.8320 (tpt) REVERT: I 3710 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9105 (mm) REVERT: I 3711 THR cc_start: 0.9271 (m) cc_final: 0.8928 (p) REVERT: I 3756 LYS cc_start: 0.9185 (ttmp) cc_final: 0.8808 (mtmm) REVERT: I 3805 LEU cc_start: 0.9367 (OUTLIER) cc_final: 0.9103 (pp) REVERT: I 3838 THR cc_start: 0.9102 (m) cc_final: 0.8736 (p) REVERT: I 3877 ASP cc_start: 0.8599 (m-30) cc_final: 0.8237 (m-30) REVERT: I 3882 GLN cc_start: 0.9103 (tt0) cc_final: 0.8720 (tm-30) REVERT: I 3928 GLU cc_start: 0.8107 (tp30) cc_final: 0.7669 (tp30) REVERT: I 4138 ASP cc_start: 0.8037 (p0) cc_final: 0.7765 (p0) REVERT: I 4232 GLU cc_start: 0.8865 (tp30) cc_final: 0.8489 (tp30) REVERT: I 4682 GLU cc_start: 0.9010 (tp30) cc_final: 0.8683 (tp30) REVERT: I 4726 ASP cc_start: 0.8298 (m-30) cc_final: 0.7934 (p0) REVERT: I 4768 LEU cc_start: 0.6143 (OUTLIER) cc_final: 0.5899 (tt) REVERT: I 4835 LYS cc_start: 0.8250 (mttp) cc_final: 0.7724 (mmtt) REVERT: I 4880 MET cc_start: 0.8190 (ttt) cc_final: 0.7407 (tmm) REVERT: I 4884 LEU cc_start: 0.9386 (tt) cc_final: 0.8937 (mp) REVERT: I 4922 PHE cc_start: 0.8522 (t80) cc_final: 0.8177 (t80) REVERT: I 4945 ASP cc_start: 0.8297 (t70) cc_final: 0.7972 (t0) REVERT: G 19 GLU cc_start: 0.7465 (mp0) cc_final: 0.7111 (mp0) REVERT: G 116 MET cc_start: 0.7932 (mtm) cc_final: 0.7643 (mtt) REVERT: G 144 GLU cc_start: 0.6978 (mp0) cc_final: 0.6705 (pm20) REVERT: G 205 ILE cc_start: 0.9522 (tp) cc_final: 0.9282 (tp) REVERT: G 591 ASP cc_start: 0.9219 (t0) cc_final: 0.8911 (t0) REVERT: G 642 THR cc_start: 0.8775 (OUTLIER) cc_final: 0.8531 (p) REVERT: G 667 MET cc_start: 0.7878 (tpt) cc_final: 0.7407 (tpt) REVERT: G 835 ARG cc_start: 0.8147 (OUTLIER) cc_final: 0.5455 (ttp80) REVERT: G 1100 MET cc_start: 0.8098 (ptp) cc_final: 0.7453 (ptp) REVERT: G 1703 LEU cc_start: 0.5918 (OUTLIER) cc_final: 0.5637 (pt) REVERT: G 2161 GLN cc_start: 0.8741 (OUTLIER) cc_final: 0.8432 (pm20) REVERT: G 2178 MET cc_start: 0.9367 (ttt) cc_final: 0.8854 (tmm) REVERT: G 2228 MET cc_start: 0.8896 (ppp) cc_final: 0.8639 (tmm) REVERT: G 2423 MET cc_start: 0.8301 (tmm) cc_final: 0.7699 (tmm) REVERT: G 3652 MET cc_start: 0.8775 (tpt) cc_final: 0.8300 (tpt) REVERT: G 3710 LEU cc_start: 0.9485 (OUTLIER) cc_final: 0.9084 (mm) REVERT: G 3711 THR cc_start: 0.9309 (m) cc_final: 0.8974 (p) REVERT: G 3729 MET cc_start: 0.9151 (mtt) cc_final: 0.8908 (mtm) REVERT: G 3805 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9100 (pp) REVERT: G 3838 THR cc_start: 0.9093 (m) cc_final: 0.8699 (p) REVERT: G 3877 ASP cc_start: 0.8415 (m-30) cc_final: 0.8032 (m-30) REVERT: G 3882 GLN cc_start: 0.9079 (tt0) cc_final: 0.8693 (tm-30) REVERT: G 3928 GLU cc_start: 0.8109 (tp30) cc_final: 0.7679 (tp30) REVERT: G 4138 ASP cc_start: 0.8110 (p0) cc_final: 0.7719 (p0) REVERT: G 4232 GLU cc_start: 0.8875 (tp30) cc_final: 0.8496 (tp30) REVERT: G 4250 GLN cc_start: 0.8176 (tm-30) cc_final: 0.7731 (tm-30) REVERT: G 4796 MET cc_start: 0.9141 (tpt) cc_final: 0.8934 (tpt) REVERT: G 4798 MET cc_start: 0.9535 (mmp) cc_final: 0.9206 (mmm) REVERT: G 4835 LYS cc_start: 0.8232 (mttp) cc_final: 0.7712 (mmtt) REVERT: G 4884 LEU cc_start: 0.9348 (tt) cc_final: 0.8777 (mp) REVERT: G 4945 ASP cc_start: 0.8239 (t70) cc_final: 0.7911 (t0) outliers start: 239 outliers final: 163 residues processed: 1180 average time/residue: 0.9394 time to fit residues: 1987.8633 Evaluate side-chains 1099 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 907 time to evaluate : 9.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 30 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 642 THR Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2180 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3710 LEU Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 3903 LEU Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4104 THR Chi-restraints excluded: chain B residue 4153 HIS Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4218 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4658 ILE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4792 LEU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4899 ASP Chi-restraints excluded: chain B residue 4932 ILE Chi-restraints excluded: chain B residue 4966 ASP Chi-restraints excluded: chain B residue 4973 HIS Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 642 THR Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 835 ARG Chi-restraints excluded: chain E residue 977 LEU Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1201 HIS Chi-restraints excluded: chain E residue 1637 MET Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2180 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2441 HIS Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3710 LEU Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3903 LEU Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4104 THR Chi-restraints excluded: chain E residue 4153 HIS Chi-restraints excluded: chain E residue 4164 LEU Chi-restraints excluded: chain E residue 4218 ILE Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4658 ILE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4727 LYS Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4792 LEU Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4899 ASP Chi-restraints excluded: chain E residue 4932 ILE Chi-restraints excluded: chain E residue 4966 ASP Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5035 GLN Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 642 THR Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 835 ARG Chi-restraints excluded: chain I residue 977 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3710 LEU Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3903 LEU Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4104 THR Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4218 ILE Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4768 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4792 LEU Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4966 ASP Chi-restraints excluded: chain I residue 4973 HIS Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 391 THR Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 642 THR Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 835 ARG Chi-restraints excluded: chain G residue 977 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1863 LEU Chi-restraints excluded: chain G residue 1865 MET Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2159 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3710 LEU Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3903 LEU Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4104 THR Chi-restraints excluded: chain G residue 4153 HIS Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4658 ILE Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4792 LEU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4929 LEU Chi-restraints excluded: chain G residue 4966 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 10.0000 chunk 30 optimal weight: 20.0000 chunk 35 optimal weight: 6.9990 chunk 36 optimal weight: 8.9990 chunk 33 optimal weight: 9.9990 chunk 21 optimal weight: 30.0000 chunk 15 optimal weight: 20.0000 chunk 28 optimal weight: 20.0000 chunk 11 optimal weight: 30.0000 chunk 32 optimal weight: 8.9990 chunk 23 optimal weight: 8.9990 overall best weight: 8.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 25 HIS H 53 GLN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 647 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN B2194 HIS B4094 GLN ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4201 ASN B4728 HIS B4803 HIS B4973 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN E2194 HIS ** E4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4094 GLN ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E4728 HIS ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1640 HIS ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I3830 GLN I4094 GLN ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4803 HIS I4973 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 383 HIS ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 647 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1640 HIS ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2253 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4094 GLN ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4728 HIS G4803 HIS Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8061 moved from start: 0.4851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.107 123012 Z= 0.559 Angle : 0.873 16.710 167720 Z= 0.437 Chirality : 0.046 0.273 19600 Planarity : 0.005 0.076 22092 Dihedral : 5.998 58.684 18080 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 15.07 Ramachandran Plot: Outliers : 0.19 % Allowed : 13.85 % Favored : 85.96 % Rotamer: Outliers : 3.26 % Allowed : 14.73 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.23 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.17 (0.07), residues: 13356 helix: -0.18 (0.07), residues: 6020 sheet: -1.52 (0.15), residues: 1216 loop : -2.80 (0.07), residues: 6120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP I4767 HIS 0.009 0.002 HIS E 383 PHE 0.028 0.003 PHE G4807 TYR 0.053 0.002 TYR I1712 ARG 0.010 0.001 ARG B5017 *********************** 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 1194 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 857 time to evaluate : 9.554 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.8391 (tpp) cc_final: 0.8153 (mmm) REVERT: F 66 MET cc_start: 0.7916 (tpp) cc_final: 0.7593 (tpp) REVERT: F 73 LYS cc_start: 0.9203 (tttt) cc_final: 0.8829 (tmmt) REVERT: A 29 MET cc_start: 0.8295 (tpp) cc_final: 0.7983 (tpt) REVERT: A 44 LYS cc_start: 0.9164 (mmmm) cc_final: 0.8929 (mmmm) REVERT: A 66 MET cc_start: 0.8167 (tpp) cc_final: 0.7873 (tpp) REVERT: H 44 LYS cc_start: 0.9157 (mmmm) cc_final: 0.8922 (mmmm) REVERT: H 66 MET cc_start: 0.8114 (tpp) cc_final: 0.7778 (tpp) REVERT: J 35 LYS cc_start: 0.9439 (ptpp) cc_final: 0.9200 (ptmm) REVERT: J 44 LYS cc_start: 0.9151 (mmmm) cc_final: 0.8917 (mmmm) REVERT: J 66 MET cc_start: 0.8167 (tpp) cc_final: 0.7830 (tpp) REVERT: J 71 ARG cc_start: 0.8508 (ttt180) cc_final: 0.8261 (mtp-110) REVERT: B 205 ILE cc_start: 0.9568 (tp) cc_final: 0.9335 (tp) REVERT: B 394 GLN cc_start: 0.3539 (OUTLIER) cc_final: 0.3085 (mp10) REVERT: B 591 ASP cc_start: 0.9361 (t0) cc_final: 0.9122 (t0) REVERT: B 642 THR cc_start: 0.8861 (OUTLIER) cc_final: 0.8615 (p) REVERT: B 667 MET cc_start: 0.7259 (tpp) cc_final: 0.6650 (tpt) REVERT: B 688 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8328 (pp) REVERT: B 835 ARG cc_start: 0.8274 (OUTLIER) cc_final: 0.5663 (ttp80) REVERT: B 1100 MET cc_start: 0.8208 (ptp) cc_final: 0.7729 (ptp) REVERT: B 1152 MET cc_start: 0.8903 (mtm) cc_final: 0.8593 (mtp) REVERT: B 2161 GLN cc_start: 0.8837 (OUTLIER) cc_final: 0.8523 (pm20) REVERT: B 2180 GLN cc_start: 0.8854 (OUTLIER) cc_final: 0.8629 (mp10) REVERT: B 2203 MET cc_start: 0.8821 (tpp) cc_final: 0.8352 (mmm) REVERT: B 2292 GLU cc_start: 0.8374 (tp30) cc_final: 0.8147 (tp30) REVERT: B 2423 MET cc_start: 0.8256 (tmm) cc_final: 0.7869 (tmm) REVERT: B 3655 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8679 (tm-30) REVERT: B 3710 LEU cc_start: 0.9584 (OUTLIER) cc_final: 0.9224 (mm) REVERT: B 3756 LYS cc_start: 0.9117 (ttmp) cc_final: 0.8764 (mtmt) REVERT: B 3805 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9000 (pp) REVERT: B 3838 THR cc_start: 0.9163 (m) cc_final: 0.8842 (p) REVERT: B 3877 ASP cc_start: 0.8747 (m-30) cc_final: 0.8487 (m-30) REVERT: B 3882 GLN cc_start: 0.9152 (tt0) cc_final: 0.8733 (tm-30) REVERT: B 3928 GLU cc_start: 0.8551 (tp30) cc_final: 0.8300 (tp30) REVERT: B 4098 ASP cc_start: 0.8430 (m-30) cc_final: 0.7891 (m-30) REVERT: B 4232 GLU cc_start: 0.9039 (tp30) cc_final: 0.8494 (tp30) REVERT: B 4691 GLN cc_start: 0.8405 (OUTLIER) cc_final: 0.8114 (tp-100) REVERT: B 4796 MET cc_start: 0.9191 (tpt) cc_final: 0.8941 (tpt) REVERT: B 4835 LYS cc_start: 0.8428 (mttp) cc_final: 0.7995 (mmtm) REVERT: B 4922 PHE cc_start: 0.8639 (t80) cc_final: 0.8260 (t80) REVERT: B 4945 ASP cc_start: 0.8373 (t70) cc_final: 0.8104 (t0) REVERT: E 205 ILE cc_start: 0.9558 (tp) cc_final: 0.9317 (tp) REVERT: E 394 GLN cc_start: 0.3435 (OUTLIER) cc_final: 0.2947 (mp10) REVERT: E 591 ASP cc_start: 0.9363 (t0) cc_final: 0.9120 (t0) REVERT: E 642 THR cc_start: 0.8870 (OUTLIER) cc_final: 0.8625 (p) REVERT: E 667 MET cc_start: 0.7170 (tpp) cc_final: 0.6700 (tpt) REVERT: E 835 ARG cc_start: 0.8294 (OUTLIER) cc_final: 0.5712 (ttp80) REVERT: E 2161 GLN cc_start: 0.8833 (OUTLIER) cc_final: 0.8523 (pm20) REVERT: E 2180 GLN cc_start: 0.8856 (OUTLIER) cc_final: 0.8633 (mp10) REVERT: E 2228 MET cc_start: 0.9010 (ppp) cc_final: 0.8772 (tmm) REVERT: E 2292 GLU cc_start: 0.8381 (tp30) cc_final: 0.8157 (tp30) REVERT: E 2423 MET cc_start: 0.8253 (tmm) cc_final: 0.7865 (tmm) REVERT: E 3655 GLU cc_start: 0.8958 (tm-30) cc_final: 0.8734 (tm-30) REVERT: E 3710 LEU cc_start: 0.9573 (OUTLIER) cc_final: 0.9214 (mm) REVERT: E 3711 THR cc_start: 0.9363 (m) cc_final: 0.9075 (p) REVERT: E 3756 LYS cc_start: 0.9186 (ttmp) cc_final: 0.8832 (mtmt) REVERT: E 3805 LEU cc_start: 0.9398 (OUTLIER) cc_final: 0.9040 (pp) REVERT: E 3838 THR cc_start: 0.9167 (m) cc_final: 0.8846 (p) REVERT: E 3877 ASP cc_start: 0.8731 (m-30) cc_final: 0.8483 (m-30) REVERT: E 3928 GLU cc_start: 0.8540 (tp30) cc_final: 0.8290 (tp30) REVERT: E 4097 MET cc_start: 0.9260 (mmm) cc_final: 0.9034 (mmm) REVERT: E 4691 GLN cc_start: 0.7931 (tp40) cc_final: 0.7334 (tp40) REVERT: E 4796 MET cc_start: 0.9170 (tpt) cc_final: 0.8949 (tpt) REVERT: E 4835 LYS cc_start: 0.8405 (mttp) cc_final: 0.7989 (mmtm) REVERT: E 4922 PHE cc_start: 0.8639 (t80) cc_final: 0.8263 (t80) REVERT: E 4945 ASP cc_start: 0.8397 (t70) cc_final: 0.8119 (t0) REVERT: E 5035 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.8039 (mp10) REVERT: I 205 ILE cc_start: 0.9562 (tp) cc_final: 0.9327 (tp) REVERT: I 394 GLN cc_start: 0.3492 (OUTLIER) cc_final: 0.3028 (mp10) REVERT: I 591 ASP cc_start: 0.9359 (t0) cc_final: 0.9129 (t0) REVERT: I 642 THR cc_start: 0.8868 (OUTLIER) cc_final: 0.8623 (p) REVERT: I 667 MET cc_start: 0.7415 (tpp) cc_final: 0.6879 (tpt) REVERT: I 688 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8323 (pp) REVERT: I 835 ARG cc_start: 0.8302 (OUTLIER) cc_final: 0.5712 (ttp80) REVERT: I 1100 MET cc_start: 0.8178 (ptp) cc_final: 0.7736 (ptp) REVERT: I 1152 MET cc_start: 0.8260 (mtp) cc_final: 0.7878 (ttm) REVERT: I 2161 GLN cc_start: 0.8796 (OUTLIER) cc_final: 0.8491 (pm20) REVERT: I 2228 MET cc_start: 0.9057 (ppp) cc_final: 0.8793 (tmm) REVERT: I 2423 MET cc_start: 0.8252 (tmm) cc_final: 0.7858 (tmm) REVERT: I 3655 GLU cc_start: 0.8952 (tm-30) cc_final: 0.8737 (tm-30) REVERT: I 3710 LEU cc_start: 0.9596 (OUTLIER) cc_final: 0.9265 (mm) REVERT: I 3711 THR cc_start: 0.9377 (m) cc_final: 0.9047 (p) REVERT: I 3756 LYS cc_start: 0.9111 (ttmp) cc_final: 0.8756 (mtmt) REVERT: I 3805 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.9015 (pp) REVERT: I 3838 THR cc_start: 0.9161 (m) cc_final: 0.8844 (p) REVERT: I 3928 GLU cc_start: 0.8545 (tp30) cc_final: 0.8296 (tp30) REVERT: I 4835 LYS cc_start: 0.8405 (mttp) cc_final: 0.7925 (mmtm) REVERT: I 4922 PHE cc_start: 0.8638 (t80) cc_final: 0.8288 (t80) REVERT: I 4945 ASP cc_start: 0.8368 (t70) cc_final: 0.8095 (t0) REVERT: G 116 MET cc_start: 0.8232 (mtm) cc_final: 0.7962 (mtm) REVERT: G 205 ILE cc_start: 0.9569 (tp) cc_final: 0.9331 (tp) REVERT: G 394 GLN cc_start: 0.3461 (OUTLIER) cc_final: 0.3012 (mp10) REVERT: G 591 ASP cc_start: 0.9363 (t0) cc_final: 0.9126 (t0) REVERT: G 642 THR cc_start: 0.8856 (OUTLIER) cc_final: 0.8608 (p) REVERT: G 667 MET cc_start: 0.7991 (tpt) cc_final: 0.7464 (tpt) REVERT: G 835 ARG cc_start: 0.8322 (OUTLIER) cc_final: 0.5722 (ttp80) REVERT: G 1100 MET cc_start: 0.8248 (ptp) cc_final: 0.7770 (ptp) REVERT: G 2161 GLN cc_start: 0.8736 (OUTLIER) cc_final: 0.8294 (pt0) REVERT: G 2178 MET cc_start: 0.9405 (ttt) cc_final: 0.8868 (tmm) REVERT: G 2180 GLN cc_start: 0.8801 (OUTLIER) cc_final: 0.8575 (mp10) REVERT: G 2228 MET cc_start: 0.9029 (ppp) cc_final: 0.8701 (tmm) REVERT: G 2423 MET cc_start: 0.8342 (tmm) cc_final: 0.7973 (tmm) REVERT: G 3710 LEU cc_start: 0.9588 (OUTLIER) cc_final: 0.9221 (mm) REVERT: G 3805 LEU cc_start: 0.9401 (OUTLIER) cc_final: 0.9040 (pp) REVERT: G 3838 THR cc_start: 0.9163 (m) cc_final: 0.8845 (p) REVERT: G 3877 ASP cc_start: 0.8679 (m-30) cc_final: 0.8317 (m-30) REVERT: G 3928 GLU cc_start: 0.8547 (tp30) cc_final: 0.8305 (tp30) REVERT: G 4098 ASP cc_start: 0.8333 (m-30) cc_final: 0.7800 (m-30) REVERT: G 4138 ASP cc_start: 0.8382 (p0) cc_final: 0.8092 (p0) REVERT: G 4250 GLN cc_start: 0.8467 (tm-30) cc_final: 0.7994 (tm-30) REVERT: G 4796 MET cc_start: 0.9183 (tpt) cc_final: 0.8934 (tpt) REVERT: G 4835 LYS cc_start: 0.8408 (mttp) cc_final: 0.7943 (mmtm) REVERT: G 4880 MET cc_start: 0.8201 (ttt) cc_final: 0.7358 (tmm) REVERT: G 5033 GLU cc_start: 0.8524 (OUTLIER) cc_final: 0.8256 (tp30) outliers start: 337 outliers final: 242 residues processed: 1153 average time/residue: 0.9399 time to fit residues: 1960.8650 Evaluate side-chains 1095 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 821 time to evaluate : 9.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 30 LEU Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 30 LEU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 21 VAL Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 167 ASP Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 394 GLN Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 642 THR Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 835 ARG Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1201 HIS Chi-restraints excluded: chain B residue 1657 LEU Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2011 HIS Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2180 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2441 HIS Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3710 LEU Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3816 MET Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 3913 ILE Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4104 THR Chi-restraints excluded: chain B residue 4153 HIS Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4658 ILE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4727 LYS Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4792 LEU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4815 ASP Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4932 ILE Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 21 VAL Chi-restraints excluded: chain E residue 66 CYS Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 167 ASP Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 394 GLN Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 642 THR Chi-restraints excluded: chain E residue 652 ARG Chi-restraints excluded: chain E residue 723 THR Chi-restraints excluded: chain E residue 789 VAL Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 835 ARG Chi-restraints excluded: chain E residue 977 LEU Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1201 HIS Chi-restraints excluded: chain E residue 1657 LEU Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1863 LEU Chi-restraints excluded: chain E residue 2011 HIS Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2180 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2215 LEU Chi-restraints excluded: chain E residue 2280 VAL Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2441 HIS Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3710 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3816 MET Chi-restraints excluded: chain E residue 3913 ILE Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 4024 VAL Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4104 THR Chi-restraints excluded: chain E residue 4153 HIS Chi-restraints excluded: chain E residue 4164 LEU Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4181 ILE Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4658 ILE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4727 LYS Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4792 LEU Chi-restraints excluded: chain E residue 4797 VAL Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4815 ASP Chi-restraints excluded: chain E residue 4899 ASP Chi-restraints excluded: chain E residue 4929 LEU Chi-restraints excluded: chain E residue 4932 ILE Chi-restraints excluded: chain E residue 4973 HIS Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5035 GLN Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 167 ASP Chi-restraints excluded: chain I residue 274 LEU Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 394 GLN Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 551 LEU Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 642 THR Chi-restraints excluded: chain I residue 652 ARG Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 723 THR Chi-restraints excluded: chain I residue 789 VAL Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 835 ARG Chi-restraints excluded: chain I residue 977 LEU Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1201 HIS Chi-restraints excluded: chain I residue 1657 LEU Chi-restraints excluded: chain I residue 1666 THR Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2011 HIS Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2441 HIS Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3710 LEU Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3913 ILE Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 4024 VAL Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4104 THR Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4658 ILE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4797 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4815 ASP Chi-restraints excluded: chain I residue 4891 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4973 HIS Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain G residue 21 VAL Chi-restraints excluded: chain G residue 66 CYS Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 293 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 391 THR Chi-restraints excluded: chain G residue 394 GLN Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 551 LEU Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 642 THR Chi-restraints excluded: chain G residue 652 ARG Chi-restraints excluded: chain G residue 723 THR Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 835 ARG Chi-restraints excluded: chain G residue 977 LEU Chi-restraints excluded: chain G residue 1201 HIS Chi-restraints excluded: chain G residue 1657 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1863 LEU Chi-restraints excluded: chain G residue 1865 MET Chi-restraints excluded: chain G residue 2011 HIS Chi-restraints excluded: chain G residue 2144 ILE Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2159 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2180 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3710 LEU Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3913 ILE Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4104 THR Chi-restraints excluded: chain G residue 4153 HIS Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4181 ILE Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4658 ILE Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4727 LYS Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4792 LEU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4815 ASP Chi-restraints excluded: chain G residue 4891 VAL Chi-restraints excluded: chain G residue 4929 LEU Chi-restraints excluded: chain G residue 4973 HIS Chi-restraints excluded: chain G residue 5033 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 37 optimal weight: 5.9990 chunk 23 optimal weight: 6.9990 chunk 18 optimal weight: 8.9990 chunk 26 optimal weight: 7.9990 chunk 39 optimal weight: 5.9990 chunk 36 optimal weight: 7.9990 chunk 31 optimal weight: 20.0000 chunk 3 optimal weight: 7.9990 chunk 24 optimal weight: 6.9990 chunk 19 optimal weight: 0.4980 chunk 25 optimal weight: 0.0030 overall best weight: 3.8996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1972 ASN ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1972 ASN ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1972 ASN ** I2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4973 HIS ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2194 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 moved from start: 0.4871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 123012 Z= 0.276 Angle : 0.709 12.261 167720 Z= 0.352 Chirality : 0.041 0.288 19600 Planarity : 0.004 0.072 22092 Dihedral : 5.723 59.019 18080 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.37 % Favored : 88.46 % Rotamer: Outliers : 2.46 % Allowed : 15.95 % Favored : 81.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.88 (0.07), residues: 13356 helix: 0.14 (0.07), residues: 5940 sheet: -1.38 (0.15), residues: 1216 loop : -2.69 (0.07), residues: 6200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP E4767 HIS 0.014 0.001 HIS I4973 PHE 0.020 0.002 PHE G4807 TYR 0.043 0.002 TYR I1712 ARG 0.008 0.001 ARG I2199 *********************** 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 1157 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 903 time to evaluate : 9.520 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: F 29 MET cc_start: 0.8367 (tpp) cc_final: 0.8133 (mmm) REVERT: F 66 MET cc_start: 0.7906 (tpp) cc_final: 0.7547 (tpp) REVERT: F 73 LYS cc_start: 0.9165 (tttt) cc_final: 0.8791 (tmmt) REVERT: F 106 LEU cc_start: 0.8320 (mm) cc_final: 0.7670 (pt) REVERT: A 29 MET cc_start: 0.8362 (tpp) cc_final: 0.8037 (tpt) REVERT: A 44 LYS cc_start: 0.9134 (mmmm) cc_final: 0.8903 (mmmm) REVERT: A 66 MET cc_start: 0.8025 (tpp) cc_final: 0.7764 (tpp) REVERT: A 71 ARG cc_start: 0.8466 (ttt180) cc_final: 0.8201 (mtp-110) REVERT: H 5 GLU cc_start: 0.7356 (mp0) cc_final: 0.7107 (mp0) REVERT: H 44 LYS cc_start: 0.9124 (mmmm) cc_final: 0.8888 (mmmm) REVERT: H 66 MET cc_start: 0.8049 (tpp) cc_final: 0.7777 (tpp) REVERT: H 71 ARG cc_start: 0.8431 (ttt180) cc_final: 0.8219 (mtp-110) REVERT: H 73 LYS cc_start: 0.8951 (tttt) cc_final: 0.8747 (tmmt) REVERT: J 44 LYS cc_start: 0.9119 (mmmm) cc_final: 0.8887 (mmmm) REVERT: J 66 MET cc_start: 0.8197 (tpp) cc_final: 0.7902 (tpp) REVERT: J 71 ARG cc_start: 0.8432 (ttt180) cc_final: 0.8206 (mtp-110) REVERT: B 19 GLU cc_start: 0.7526 (mp0) cc_final: 0.7286 (mp0) REVERT: B 205 ILE cc_start: 0.9541 (tp) cc_final: 0.9281 (tp) REVERT: B 394 GLN cc_start: 0.3384 (OUTLIER) cc_final: 0.2801 (mp10) REVERT: B 591 ASP cc_start: 0.9284 (t0) cc_final: 0.9023 (t0) REVERT: B 642 THR cc_start: 0.8822 (OUTLIER) cc_final: 0.8576 (p) REVERT: B 667 MET cc_start: 0.7366 (tpp) cc_final: 0.6826 (tpt) REVERT: B 688 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8602 (pp) REVERT: B 835 ARG cc_start: 0.8206 (OUTLIER) cc_final: 0.5463 (ttp80) REVERT: B 1100 MET cc_start: 0.8121 (ptp) cc_final: 0.7736 (ptp) REVERT: B 1152 MET cc_start: 0.8865 (mtm) cc_final: 0.8561 (mtp) REVERT: B 1703 LEU cc_start: 0.6099 (OUTLIER) cc_final: 0.5830 (pt) REVERT: B 2161 GLN cc_start: 0.8772 (OUTLIER) cc_final: 0.8443 (pm20) REVERT: B 2178 MET cc_start: 0.9078 (tpp) cc_final: 0.8848 (tpp) REVERT: B 2203 MET cc_start: 0.8822 (tpp) cc_final: 0.8589 (tpp) REVERT: B 2423 MET cc_start: 0.8207 (tmm) cc_final: 0.7825 (tmm) REVERT: B 3652 MET cc_start: 0.8632 (tpt) cc_final: 0.7986 (tpt) REVERT: B 3655 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8577 (tm-30) REVERT: B 3710 LEU cc_start: 0.9532 (OUTLIER) cc_final: 0.9172 (mm) REVERT: B 3756 LYS cc_start: 0.9078 (ttmp) cc_final: 0.8711 (mtmt) REVERT: B 3805 LEU cc_start: 0.9423 (OUTLIER) cc_final: 0.9146 (pp) REVERT: B 3838 THR cc_start: 0.9122 (m) cc_final: 0.8803 (p) REVERT: B 3877 ASP cc_start: 0.8688 (m-30) cc_final: 0.8444 (m-30) REVERT: B 3882 GLN cc_start: 0.9129 (tt0) cc_final: 0.8737 (tm-30) REVERT: B 3928 GLU cc_start: 0.8284 (tp30) cc_final: 0.7886 (tp30) REVERT: B 4232 GLU cc_start: 0.8786 (tp30) cc_final: 0.8320 (tp30) REVERT: B 4796 MET cc_start: 0.9126 (tpt) cc_final: 0.8895 (tpt) REVERT: B 4835 LYS cc_start: 0.8356 (mttp) cc_final: 0.7970 (mmtm) REVERT: B 4884 LEU cc_start: 0.9406 (tt) cc_final: 0.8822 (mp) REVERT: B 4922 PHE cc_start: 0.8562 (t80) cc_final: 0.8206 (t80) REVERT: B 4945 ASP cc_start: 0.8272 (t70) cc_final: 0.7970 (t0) REVERT: E 19 GLU cc_start: 0.7569 (mp0) cc_final: 0.7347 (mp0) REVERT: E 116 MET cc_start: 0.8078 (mtm) cc_final: 0.7798 (mtt) REVERT: E 205 ILE cc_start: 0.9523 (tp) cc_final: 0.9265 (tp) REVERT: E 394 GLN cc_start: 0.3350 (OUTLIER) cc_final: 0.2756 (mp10) REVERT: E 591 ASP cc_start: 0.9281 (t0) cc_final: 0.9019 (t0) REVERT: E 642 THR cc_start: 0.8832 (OUTLIER) cc_final: 0.8584 (p) REVERT: E 667 MET cc_start: 0.7202 (tpp) cc_final: 0.6730 (tpt) REVERT: E 835 ARG cc_start: 0.8134 (OUTLIER) cc_final: 0.5388 (ttp80) REVERT: E 1152 MET cc_start: 0.8302 (ttm) cc_final: 0.8058 (tpp) REVERT: E 1703 LEU cc_start: 0.6100 (OUTLIER) cc_final: 0.5836 (pt) REVERT: E 2161 GLN cc_start: 0.8796 (OUTLIER) cc_final: 0.8471 (pm20) REVERT: E 2180 GLN cc_start: 0.8849 (OUTLIER) cc_final: 0.8646 (mp10) REVERT: E 2228 MET cc_start: 0.8944 (ppp) cc_final: 0.8664 (tmm) REVERT: E 2423 MET cc_start: 0.8181 (tmm) cc_final: 0.7789 (tmm) REVERT: E 3655 GLU cc_start: 0.8879 (tm-30) cc_final: 0.8627 (tm-30) REVERT: E 3710 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9207 (mm) REVERT: E 3756 LYS cc_start: 0.9087 (ttmp) cc_final: 0.8706 (mtmt) REVERT: E 3805 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.9141 (pp) REVERT: E 3838 THR cc_start: 0.9127 (m) cc_final: 0.8809 (p) REVERT: E 3877 ASP cc_start: 0.8677 (m-30) cc_final: 0.8452 (m-30) REVERT: E 3882 GLN cc_start: 0.9084 (tt0) cc_final: 0.8694 (tm-30) REVERT: E 3928 GLU cc_start: 0.8280 (tp30) cc_final: 0.7877 (tp30) REVERT: E 4232 GLU cc_start: 0.8926 (tp30) cc_final: 0.8555 (tp30) REVERT: E 4691 GLN cc_start: 0.7728 (tp40) cc_final: 0.7083 (tp40) REVERT: E 4835 LYS cc_start: 0.8318 (mttp) cc_final: 0.7885 (mmtt) REVERT: E 4884 LEU cc_start: 0.9414 (tt) cc_final: 0.8860 (mp) REVERT: E 4922 PHE cc_start: 0.8560 (t80) cc_final: 0.8201 (t80) REVERT: E 4945 ASP cc_start: 0.8283 (t70) cc_final: 0.7975 (t0) REVERT: E 4952 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7909 (tm-30) REVERT: E 5035 GLN cc_start: 0.8570 (OUTLIER) cc_final: 0.8026 (mp10) REVERT: I 19 GLU cc_start: 0.7509 (mp0) cc_final: 0.7270 (mp0) REVERT: I 205 ILE cc_start: 0.9532 (tp) cc_final: 0.9272 (tp) REVERT: I 394 GLN cc_start: 0.3346 (OUTLIER) cc_final: 0.2764 (mp10) REVERT: I 591 ASP cc_start: 0.9283 (t0) cc_final: 0.9027 (t0) REVERT: I 642 THR cc_start: 0.8835 (OUTLIER) cc_final: 0.8593 (p) REVERT: I 667 MET cc_start: 0.7428 (tpp) cc_final: 0.6908 (tpt) REVERT: I 688 LEU cc_start: 0.8796 (OUTLIER) cc_final: 0.8595 (pp) REVERT: I 835 ARG cc_start: 0.8174 (OUTLIER) cc_final: 0.5392 (ttp80) REVERT: I 1100 MET cc_start: 0.8124 (ptp) cc_final: 0.7719 (ptp) REVERT: I 1703 LEU cc_start: 0.6086 (OUTLIER) cc_final: 0.5796 (pt) REVERT: I 2161 GLN cc_start: 0.8782 (OUTLIER) cc_final: 0.8464 (pm20) REVERT: I 2228 MET cc_start: 0.8948 (ppp) cc_final: 0.8658 (tmm) REVERT: I 2423 MET cc_start: 0.8201 (tmm) cc_final: 0.7816 (tmm) REVERT: I 3652 MET cc_start: 0.8806 (tpt) cc_final: 0.8294 (tpt) REVERT: I 3655 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8632 (tm-30) REVERT: I 3710 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9209 (mm) REVERT: I 3756 LYS cc_start: 0.9096 (ttmp) cc_final: 0.8740 (mtmt) REVERT: I 3805 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9145 (pp) REVERT: I 3838 THR cc_start: 0.9131 (m) cc_final: 0.8820 (p) REVERT: I 3882 GLN cc_start: 0.9086 (tt0) cc_final: 0.8699 (tm-30) REVERT: I 3928 GLU cc_start: 0.8269 (tp30) cc_final: 0.7878 (tp30) REVERT: I 4232 GLU cc_start: 0.8909 (tp30) cc_final: 0.8557 (tp30) REVERT: I 4682 GLU cc_start: 0.9032 (tp30) cc_final: 0.8698 (tp30) REVERT: I 4835 LYS cc_start: 0.8348 (mttp) cc_final: 0.7906 (mmtt) REVERT: I 4884 LEU cc_start: 0.9424 (tt) cc_final: 0.8919 (mp) REVERT: I 4922 PHE cc_start: 0.8558 (t80) cc_final: 0.8203 (t80) REVERT: I 4945 ASP cc_start: 0.8271 (t70) cc_final: 0.7966 (t0) REVERT: G 19 GLU cc_start: 0.7545 (mp0) cc_final: 0.7288 (mp0) REVERT: G 116 MET cc_start: 0.8159 (mtm) cc_final: 0.7804 (mtt) REVERT: G 144 GLU cc_start: 0.7003 (mp0) cc_final: 0.6608 (pm20) REVERT: G 205 ILE cc_start: 0.9531 (tp) cc_final: 0.9273 (tp) REVERT: G 591 ASP cc_start: 0.9285 (t0) cc_final: 0.9027 (t0) REVERT: G 642 THR cc_start: 0.8821 (OUTLIER) cc_final: 0.8575 (p) REVERT: G 667 MET cc_start: 0.7913 (tpt) cc_final: 0.7422 (tpt) REVERT: G 835 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.5426 (ttp80) REVERT: G 900 ASN cc_start: 0.6982 (m-40) cc_final: 0.6672 (p0) REVERT: G 1100 MET cc_start: 0.8176 (ptp) cc_final: 0.7701 (ptp) REVERT: G 1703 LEU cc_start: 0.6073 (OUTLIER) cc_final: 0.5808 (pt) REVERT: G 2161 GLN cc_start: 0.8750 (OUTLIER) cc_final: 0.8453 (pm20) REVERT: G 2178 MET cc_start: 0.9399 (ttt) cc_final: 0.8860 (tmm) REVERT: G 2228 MET cc_start: 0.8963 (ppp) cc_final: 0.8678 (tmm) REVERT: G 2423 MET cc_start: 0.8287 (tmm) cc_final: 0.7896 (tmm) REVERT: G 3652 MET cc_start: 0.8801 (tpt) cc_final: 0.8381 (tpt) REVERT: G 3710 LEU cc_start: 0.9542 (OUTLIER) cc_final: 0.9177 (mm) REVERT: G 3805 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9145 (pp) REVERT: G 3838 THR cc_start: 0.9125 (m) cc_final: 0.8810 (p) REVERT: G 3877 ASP cc_start: 0.8615 (m-30) cc_final: 0.8244 (m-30) REVERT: G 3882 GLN cc_start: 0.9107 (tt0) cc_final: 0.8727 (tm-30) REVERT: G 3928 GLU cc_start: 0.8280 (tp30) cc_final: 0.7892 (tp30) REVERT: G 4138 ASP cc_start: 0.8214 (p0) cc_final: 0.7849 (p0) REVERT: G 4232 GLU cc_start: 0.8918 (tp30) cc_final: 0.8544 (tp30) REVERT: G 4250 GLN cc_start: 0.8488 (tm-30) cc_final: 0.8024 (tm-30) REVERT: G 4796 MET cc_start: 0.9116 (tpt) cc_final: 0.8884 (tpt) REVERT: G 4835 LYS cc_start: 0.8365 (mttp) cc_final: 0.7938 (mmtt) REVERT: G 4880 MET cc_start: 0.8189 (ttt) cc_final: 0.7186 (tmm) REVERT: G 4884 LEU cc_start: 0.9366 (tt) cc_final: 0.8741 (mp) REVERT: G 4945 ASP cc_start: 0.8301 (t70) cc_final: 0.8076 (t0) outliers start: 254 outliers final: 195 residues processed: 1124 average time/residue: 1.0151 time to fit residues: 2068.6215 Evaluate side-chains 1090 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 864 time to evaluate : 8.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 30 LEU Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 394 GLN Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 642 THR Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 835 ARG Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1201 HIS Chi-restraints excluded: chain B residue 1666 THR Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2441 HIS Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3671 ASP Chi-restraints excluded: chain B residue 3710 LEU Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4104 THR Chi-restraints excluded: chain B residue 4153 HIS Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4658 ILE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4727 LYS Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4792 LEU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4899 ASP Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4932 ILE Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 394 GLN Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 642 THR Chi-restraints excluded: chain E residue 723 THR Chi-restraints excluded: chain E residue 789 VAL Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 835 ARG Chi-restraints excluded: chain E residue 932 LEU Chi-restraints excluded: chain E residue 977 LEU Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1201 HIS Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 2144 ILE Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2180 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2215 LEU Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2441 HIS Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3671 ASP Chi-restraints excluded: chain E residue 3710 LEU Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3816 MET Chi-restraints excluded: chain E residue 3913 ILE Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4104 THR Chi-restraints excluded: chain E residue 4153 HIS Chi-restraints excluded: chain E residue 4164 LEU Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4181 ILE Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4658 ILE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4792 LEU Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4899 ASP Chi-restraints excluded: chain E residue 4932 ILE Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5035 GLN Chi-restraints excluded: chain I residue 20 VAL Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 274 LEU Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 394 GLN Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 551 LEU Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 642 THR Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 789 VAL Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 835 ARG Chi-restraints excluded: chain I residue 977 LEU Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1201 HIS Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2144 ILE Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2441 HIS Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3710 LEU Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3993 LEU Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4104 THR Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4815 ASP Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 293 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 391 THR Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 551 LEU Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 642 THR Chi-restraints excluded: chain G residue 719 LEU Chi-restraints excluded: chain G residue 723 THR Chi-restraints excluded: chain G residue 789 VAL Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 835 ARG Chi-restraints excluded: chain G residue 977 LEU Chi-restraints excluded: chain G residue 1201 HIS Chi-restraints excluded: chain G residue 1666 THR Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1863 LEU Chi-restraints excluded: chain G residue 1865 MET Chi-restraints excluded: chain G residue 2144 ILE Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2159 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3710 LEU Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3993 LEU Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4104 THR Chi-restraints excluded: chain G residue 4153 HIS Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4181 ILE Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4658 ILE Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4792 LEU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4891 VAL Chi-restraints excluded: chain G residue 4899 ASP Chi-restraints excluded: chain G residue 4929 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 4.9990 chunk 9 optimal weight: 9.9990 chunk 29 optimal weight: 9.9990 chunk 4 optimal weight: 6.9990 chunk 8 optimal weight: 4.9990 chunk 31 optimal weight: 30.0000 chunk 13 optimal weight: 9.9990 chunk 32 optimal weight: 5.9990 chunk 5 optimal weight: 0.8980 chunk 27 optimal weight: 5.9990 chunk 1 optimal weight: 20.0000 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 53 GLN H 65 GLN ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2194 HIS ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2194 HIS ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G4803 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8017 moved from start: 0.5014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 123012 Z= 0.316 Angle : 0.723 12.596 167720 Z= 0.359 Chirality : 0.041 0.264 19600 Planarity : 0.005 0.089 22092 Dihedral : 5.631 59.964 18077 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 12.73 Ramachandran Plot: Outliers : 0.18 % Allowed : 12.96 % Favored : 86.86 % Rotamer: Outliers : 2.56 % Allowed : 16.05 % Favored : 81.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.83 (0.07), residues: 13356 helix: 0.18 (0.07), residues: 5944 sheet: -1.37 (0.16), residues: 1216 loop : -2.66 (0.08), residues: 6196 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP G4767 HIS 0.007 0.001 HIS I4973 PHE 0.021 0.002 PHE E4807 TYR 0.043 0.002 TYR I1712 ARG 0.009 0.001 ARG I4736 ********************** 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 1134 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 870 time to evaluate : 9.477 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: F 29 MET cc_start: 0.8297 (tpp) cc_final: 0.8031 (tpp) REVERT: F 66 MET cc_start: 0.7886 (tpp) cc_final: 0.7538 (tpp) REVERT: F 73 LYS cc_start: 0.9177 (tttt) cc_final: 0.8796 (tmmt) REVERT: F 106 LEU cc_start: 0.8319 (mm) cc_final: 0.7676 (pt) REVERT: A 44 LYS cc_start: 0.9138 (mmmm) cc_final: 0.8906 (mmmm) REVERT: A 66 MET cc_start: 0.8137 (tpp) cc_final: 0.7829 (tpp) REVERT: H 44 LYS cc_start: 0.9125 (mmmm) cc_final: 0.8893 (mmmm) REVERT: H 66 MET cc_start: 0.8176 (tpp) cc_final: 0.7886 (tpp) REVERT: H 71 ARG cc_start: 0.8439 (ttt180) cc_final: 0.8232 (mtp-110) REVERT: J 35 LYS cc_start: 0.9622 (ptmm) cc_final: 0.9343 (ptmm) REVERT: J 44 LYS cc_start: 0.9118 (mmmm) cc_final: 0.8879 (mmmm) REVERT: J 66 MET cc_start: 0.8175 (tpp) cc_final: 0.7873 (tpp) REVERT: B 19 GLU cc_start: 0.7561 (mp0) cc_final: 0.7328 (mp0) REVERT: B 205 ILE cc_start: 0.9547 (tp) cc_final: 0.9288 (tp) REVERT: B 394 GLN cc_start: 0.3441 (OUTLIER) cc_final: 0.2945 (mp10) REVERT: B 591 ASP cc_start: 0.9281 (t0) cc_final: 0.9020 (t0) REVERT: B 642 THR cc_start: 0.8823 (OUTLIER) cc_final: 0.8578 (p) REVERT: B 667 MET cc_start: 0.7421 (tpp) cc_final: 0.6848 (tpt) REVERT: B 688 LEU cc_start: 0.8781 (OUTLIER) cc_final: 0.8579 (pp) REVERT: B 835 ARG cc_start: 0.8201 (OUTLIER) cc_final: 0.5351 (ttp80) REVERT: B 900 ASN cc_start: 0.6786 (m-40) cc_final: 0.6470 (p0) REVERT: B 1100 MET cc_start: 0.8211 (ptp) cc_final: 0.7757 (ptp) REVERT: B 1152 MET cc_start: 0.8867 (mtm) cc_final: 0.8524 (mtp) REVERT: B 1703 LEU cc_start: 0.6156 (OUTLIER) cc_final: 0.5897 (pt) REVERT: B 2161 GLN cc_start: 0.8807 (OUTLIER) cc_final: 0.8474 (pm20) REVERT: B 2178 MET cc_start: 0.9107 (tpp) cc_final: 0.8860 (tpp) REVERT: B 2203 MET cc_start: 0.8794 (tpp) cc_final: 0.8542 (tpp) REVERT: B 2423 MET cc_start: 0.8237 (tmm) cc_final: 0.7862 (tmm) REVERT: B 3652 MET cc_start: 0.8626 (tpt) cc_final: 0.7924 (tpt) REVERT: B 3655 GLU cc_start: 0.8923 (tm-30) cc_final: 0.8588 (tm-30) REVERT: B 3710 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9131 (mm) REVERT: B 3756 LYS cc_start: 0.9095 (ttmp) cc_final: 0.8740 (mtmt) REVERT: B 3805 LEU cc_start: 0.9425 (OUTLIER) cc_final: 0.9124 (pp) REVERT: B 3838 THR cc_start: 0.9123 (m) cc_final: 0.8816 (p) REVERT: B 3882 GLN cc_start: 0.9100 (tt0) cc_final: 0.8715 (tm-30) REVERT: B 3928 GLU cc_start: 0.8289 (tp30) cc_final: 0.7918 (tp30) REVERT: B 4232 GLU cc_start: 0.8830 (tp30) cc_final: 0.8371 (tp30) REVERT: B 4767 TRP cc_start: 0.7765 (p-90) cc_final: 0.6617 (p-90) REVERT: B 4796 MET cc_start: 0.9125 (tpt) cc_final: 0.8888 (tpt) REVERT: B 4835 LYS cc_start: 0.8350 (mttp) cc_final: 0.7970 (mmtm) REVERT: B 4884 LEU cc_start: 0.9408 (tt) cc_final: 0.8960 (tp) REVERT: B 4922 PHE cc_start: 0.8579 (t80) cc_final: 0.8220 (t80) REVERT: B 4945 ASP cc_start: 0.8295 (t70) cc_final: 0.7994 (t0) REVERT: B 5016 GLU cc_start: 0.8907 (tt0) cc_final: 0.8601 (tt0) REVERT: E 19 GLU cc_start: 0.7613 (mp0) cc_final: 0.7376 (mp0) REVERT: E 116 MET cc_start: 0.8046 (mtm) cc_final: 0.7651 (mtt) REVERT: E 205 ILE cc_start: 0.9530 (tp) cc_final: 0.9267 (tp) REVERT: E 394 GLN cc_start: 0.3427 (OUTLIER) cc_final: 0.2890 (mp10) REVERT: E 591 ASP cc_start: 0.9304 (t0) cc_final: 0.9054 (t0) REVERT: E 642 THR cc_start: 0.8826 (OUTLIER) cc_final: 0.8582 (p) REVERT: E 667 MET cc_start: 0.7264 (tpp) cc_final: 0.6760 (tpt) REVERT: E 835 ARG cc_start: 0.8303 (OUTLIER) cc_final: 0.5410 (ttp80) REVERT: E 900 ASN cc_start: 0.6790 (m-40) cc_final: 0.6356 (p0) REVERT: E 1152 MET cc_start: 0.8238 (ttm) cc_final: 0.7908 (ttm) REVERT: E 1703 LEU cc_start: 0.6171 (OUTLIER) cc_final: 0.5896 (pt) REVERT: E 2161 GLN cc_start: 0.8814 (OUTLIER) cc_final: 0.8322 (pt0) REVERT: E 2180 GLN cc_start: 0.8877 (OUTLIER) cc_final: 0.8677 (mp10) REVERT: E 2203 MET cc_start: 0.8786 (tpp) cc_final: 0.8580 (tpp) REVERT: E 2228 MET cc_start: 0.8973 (ppp) cc_final: 0.8696 (tmm) REVERT: E 2423 MET cc_start: 0.8210 (tmm) cc_final: 0.7823 (tmm) REVERT: E 3710 LEU cc_start: 0.9532 (OUTLIER) cc_final: 0.9133 (mm) REVERT: E 3756 LYS cc_start: 0.9081 (ttmp) cc_final: 0.8717 (mtmt) REVERT: E 3805 LEU cc_start: 0.9432 (OUTLIER) cc_final: 0.9152 (pp) REVERT: E 3838 THR cc_start: 0.9130 (m) cc_final: 0.8824 (p) REVERT: E 3882 GLN cc_start: 0.9085 (tt0) cc_final: 0.8700 (tm-30) REVERT: E 3928 GLU cc_start: 0.8336 (tp30) cc_final: 0.7984 (tp30) REVERT: E 4232 GLU cc_start: 0.8942 (tp30) cc_final: 0.8588 (tp30) REVERT: E 4767 TRP cc_start: 0.7767 (p-90) cc_final: 0.6564 (p-90) REVERT: E 4835 LYS cc_start: 0.8337 (mttp) cc_final: 0.7970 (mmtm) REVERT: E 4880 MET cc_start: 0.8201 (ttt) cc_final: 0.7589 (tmm) REVERT: E 4884 LEU cc_start: 0.9416 (tt) cc_final: 0.9011 (tp) REVERT: E 4922 PHE cc_start: 0.8605 (t80) cc_final: 0.8218 (t80) REVERT: E 4945 ASP cc_start: 0.8294 (t70) cc_final: 0.7984 (t0) REVERT: E 4952 GLU cc_start: 0.8197 (tm-30) cc_final: 0.7895 (tm-30) REVERT: E 5035 GLN cc_start: 0.8598 (OUTLIER) cc_final: 0.7985 (mp10) REVERT: I 19 GLU cc_start: 0.7490 (mp0) cc_final: 0.7272 (mp0) REVERT: I 205 ILE cc_start: 0.9537 (tp) cc_final: 0.9276 (tp) REVERT: I 394 GLN cc_start: 0.3402 (OUTLIER) cc_final: 0.2867 (mp10) REVERT: I 591 ASP cc_start: 0.9302 (t0) cc_final: 0.9056 (t0) REVERT: I 642 THR cc_start: 0.8837 (OUTLIER) cc_final: 0.8594 (p) REVERT: I 667 MET cc_start: 0.7508 (tpp) cc_final: 0.6960 (tpt) REVERT: I 688 LEU cc_start: 0.8801 (OUTLIER) cc_final: 0.8580 (pp) REVERT: I 835 ARG cc_start: 0.8222 (OUTLIER) cc_final: 0.5380 (ttp80) REVERT: I 900 ASN cc_start: 0.6748 (m-40) cc_final: 0.6404 (p0) REVERT: I 1100 MET cc_start: 0.8145 (ptp) cc_final: 0.7702 (ptp) REVERT: I 1703 LEU cc_start: 0.6119 (OUTLIER) cc_final: 0.5847 (pt) REVERT: I 2161 GLN cc_start: 0.8757 (OUTLIER) cc_final: 0.8444 (pm20) REVERT: I 2228 MET cc_start: 0.8978 (ppp) cc_final: 0.8693 (tmm) REVERT: I 2423 MET cc_start: 0.8230 (tmm) cc_final: 0.7854 (tmm) REVERT: I 3652 MET cc_start: 0.8818 (tpt) cc_final: 0.8299 (tpt) REVERT: I 3655 GLU cc_start: 0.8898 (tm-30) cc_final: 0.8645 (tm-30) REVERT: I 3710 LEU cc_start: 0.9541 (OUTLIER) cc_final: 0.9216 (mm) REVERT: I 3756 LYS cc_start: 0.9095 (ttmp) cc_final: 0.8741 (mtmt) REVERT: I 3805 LEU cc_start: 0.9435 (OUTLIER) cc_final: 0.9141 (pp) REVERT: I 3838 THR cc_start: 0.9150 (m) cc_final: 0.8843 (p) REVERT: I 3882 GLN cc_start: 0.9089 (tt0) cc_final: 0.8699 (tm-30) REVERT: I 3928 GLU cc_start: 0.8280 (tp30) cc_final: 0.7908 (tp30) REVERT: I 4232 GLU cc_start: 0.8928 (tp30) cc_final: 0.8552 (tp30) REVERT: I 4767 TRP cc_start: 0.7761 (p-90) cc_final: 0.6560 (p-90) REVERT: I 4835 LYS cc_start: 0.8340 (mttp) cc_final: 0.7905 (mmtt) REVERT: I 4880 MET cc_start: 0.8233 (ttt) cc_final: 0.7508 (tmm) REVERT: I 4884 LEU cc_start: 0.9425 (tt) cc_final: 0.8953 (mp) REVERT: I 4922 PHE cc_start: 0.8604 (t80) cc_final: 0.8221 (t80) REVERT: I 4945 ASP cc_start: 0.8297 (t70) cc_final: 0.7996 (t0) REVERT: G 19 GLU cc_start: 0.7484 (mp0) cc_final: 0.7254 (mp0) REVERT: G 116 MET cc_start: 0.8217 (mtm) cc_final: 0.7842 (mtt) REVERT: G 144 GLU cc_start: 0.7043 (mp0) cc_final: 0.6660 (pm20) REVERT: G 205 ILE cc_start: 0.9540 (tp) cc_final: 0.9279 (tp) REVERT: G 394 GLN cc_start: 0.3373 (OUTLIER) cc_final: 0.2862 (mp10) REVERT: G 591 ASP cc_start: 0.9283 (t0) cc_final: 0.9024 (t0) REVERT: G 642 THR cc_start: 0.8822 (OUTLIER) cc_final: 0.8578 (p) REVERT: G 667 MET cc_start: 0.7911 (tpt) cc_final: 0.7395 (tpt) REVERT: G 835 ARG cc_start: 0.8212 (OUTLIER) cc_final: 0.5438 (ttp80) REVERT: G 900 ASN cc_start: 0.6978 (m-40) cc_final: 0.6618 (p0) REVERT: G 1100 MET cc_start: 0.8202 (ptp) cc_final: 0.7682 (ptp) REVERT: G 1170 MET cc_start: 0.8458 (tpp) cc_final: 0.8064 (tpp) REVERT: G 1703 LEU cc_start: 0.6127 (OUTLIER) cc_final: 0.5870 (pt) REVERT: G 2161 GLN cc_start: 0.8720 (OUTLIER) cc_final: 0.8251 (pt0) REVERT: G 2228 MET cc_start: 0.8988 (ppp) cc_final: 0.8749 (tmm) REVERT: G 2423 MET cc_start: 0.8316 (tmm) cc_final: 0.7934 (tmm) REVERT: G 3652 MET cc_start: 0.8799 (tpt) cc_final: 0.8374 (tpt) REVERT: G 3710 LEU cc_start: 0.9551 (OUTLIER) cc_final: 0.9181 (mm) REVERT: G 3805 LEU cc_start: 0.9434 (OUTLIER) cc_final: 0.9156 (pp) REVERT: G 3838 THR cc_start: 0.9128 (m) cc_final: 0.8816 (p) REVERT: G 3877 ASP cc_start: 0.8716 (m-30) cc_final: 0.8504 (m-30) REVERT: G 3882 GLN cc_start: 0.9087 (tt0) cc_final: 0.8696 (tm-30) REVERT: G 3928 GLU cc_start: 0.8316 (tp30) cc_final: 0.7944 (tp30) REVERT: G 4138 ASP cc_start: 0.8215 (p0) cc_final: 0.7877 (p0) REVERT: G 4232 GLU cc_start: 0.8930 (tp30) cc_final: 0.8576 (tp30) REVERT: G 4767 TRP cc_start: 0.7729 (p-90) cc_final: 0.6563 (p-90) REVERT: G 4796 MET cc_start: 0.9115 (tpt) cc_final: 0.8879 (tpt) REVERT: G 4835 LYS cc_start: 0.8389 (mttp) cc_final: 0.8008 (mmtm) REVERT: G 4880 MET cc_start: 0.8208 (ttt) cc_final: 0.7163 (tmm) REVERT: G 4884 LEU cc_start: 0.9357 (tt) cc_final: 0.8743 (mp) REVERT: G 4945 ASP cc_start: 0.8329 (t70) cc_final: 0.8099 (t0) outliers start: 264 outliers final: 212 residues processed: 1101 average time/residue: 0.9303 time to fit residues: 1852.7019 Evaluate side-chains 1094 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 850 time to evaluate : 9.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 30 LEU Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain H residue 30 LEU Chi-restraints excluded: chain H residue 104 LEU Chi-restraints excluded: chain B residue 20 VAL Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 167 ASP Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 391 THR Chi-restraints excluded: chain B residue 394 GLN Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 614 VAL Chi-restraints excluded: chain B residue 642 THR Chi-restraints excluded: chain B residue 688 LEU Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 789 VAL Chi-restraints excluded: chain B residue 791 PHE Chi-restraints excluded: chain B residue 835 ARG Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1192 CYS Chi-restraints excluded: chain B residue 1201 HIS Chi-restraints excluded: chain B residue 1666 THR Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1720 LEU Chi-restraints excluded: chain B residue 1839 VAL Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 2144 ILE Chi-restraints excluded: chain B residue 2161 GLN Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2441 HIS Chi-restraints excluded: chain B residue 2461 VAL Chi-restraints excluded: chain B residue 3671 ASP Chi-restraints excluded: chain B residue 3710 LEU Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3883 ASP Chi-restraints excluded: chain B residue 3913 ILE Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3993 LEU Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4104 THR Chi-restraints excluded: chain B residue 4153 HIS Chi-restraints excluded: chain B residue 4164 LEU Chi-restraints excluded: chain B residue 4166 LEU Chi-restraints excluded: chain B residue 4170 ILE Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4658 ILE Chi-restraints excluded: chain B residue 4677 LEU Chi-restraints excluded: chain B residue 4727 LYS Chi-restraints excluded: chain B residue 4773 VAL Chi-restraints excluded: chain B residue 4792 LEU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4814 LEU Chi-restraints excluded: chain B residue 4815 ASP Chi-restraints excluded: chain B residue 4899 ASP Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4932 ILE Chi-restraints excluded: chain B residue 4985 LEU Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 293 LEU Chi-restraints excluded: chain E residue 345 LEU Chi-restraints excluded: chain E residue 391 THR Chi-restraints excluded: chain E residue 394 GLN Chi-restraints excluded: chain E residue 498 THR Chi-restraints excluded: chain E residue 551 LEU Chi-restraints excluded: chain E residue 575 LEU Chi-restraints excluded: chain E residue 614 VAL Chi-restraints excluded: chain E residue 642 THR Chi-restraints excluded: chain E residue 675 LEU Chi-restraints excluded: chain E residue 723 THR Chi-restraints excluded: chain E residue 789 VAL Chi-restraints excluded: chain E residue 791 PHE Chi-restraints excluded: chain E residue 835 ARG Chi-restraints excluded: chain E residue 932 LEU Chi-restraints excluded: chain E residue 977 LEU Chi-restraints excluded: chain E residue 1192 CYS Chi-restraints excluded: chain E residue 1201 HIS Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1720 LEU Chi-restraints excluded: chain E residue 1839 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 2144 ILE Chi-restraints excluded: chain E residue 2161 GLN Chi-restraints excluded: chain E residue 2180 GLN Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2215 LEU Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2441 HIS Chi-restraints excluded: chain E residue 2461 VAL Chi-restraints excluded: chain E residue 2914 LYS Chi-restraints excluded: chain E residue 3671 ASP Chi-restraints excluded: chain E residue 3710 LEU Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3816 MET Chi-restraints excluded: chain E residue 3913 ILE Chi-restraints excluded: chain E residue 3993 LEU Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4104 THR Chi-restraints excluded: chain E residue 4153 HIS Chi-restraints excluded: chain E residue 4164 LEU Chi-restraints excluded: chain E residue 4170 ILE Chi-restraints excluded: chain E residue 4181 ILE Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4658 ILE Chi-restraints excluded: chain E residue 4677 LEU Chi-restraints excluded: chain E residue 4773 VAL Chi-restraints excluded: chain E residue 4792 LEU Chi-restraints excluded: chain E residue 4797 VAL Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4815 ASP Chi-restraints excluded: chain E residue 4899 ASP Chi-restraints excluded: chain E residue 4985 LEU Chi-restraints excluded: chain E residue 5035 GLN Chi-restraints excluded: chain I residue 20 VAL Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 274 LEU Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 293 LEU Chi-restraints excluded: chain I residue 345 LEU Chi-restraints excluded: chain I residue 391 THR Chi-restraints excluded: chain I residue 394 GLN Chi-restraints excluded: chain I residue 498 THR Chi-restraints excluded: chain I residue 551 LEU Chi-restraints excluded: chain I residue 614 VAL Chi-restraints excluded: chain I residue 642 THR Chi-restraints excluded: chain I residue 675 LEU Chi-restraints excluded: chain I residue 688 LEU Chi-restraints excluded: chain I residue 789 VAL Chi-restraints excluded: chain I residue 791 PHE Chi-restraints excluded: chain I residue 835 ARG Chi-restraints excluded: chain I residue 977 LEU Chi-restraints excluded: chain I residue 1192 CYS Chi-restraints excluded: chain I residue 1201 HIS Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1720 LEU Chi-restraints excluded: chain I residue 1839 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 2144 ILE Chi-restraints excluded: chain I residue 2161 GLN Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2215 LEU Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2441 HIS Chi-restraints excluded: chain I residue 2461 VAL Chi-restraints excluded: chain I residue 2914 LYS Chi-restraints excluded: chain I residue 3710 LEU Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3993 LEU Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4104 THR Chi-restraints excluded: chain I residue 4153 HIS Chi-restraints excluded: chain I residue 4164 LEU Chi-restraints excluded: chain I residue 4166 LEU Chi-restraints excluded: chain I residue 4170 ILE Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4677 LEU Chi-restraints excluded: chain I residue 4773 VAL Chi-restraints excluded: chain I residue 4797 VAL Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4815 ASP Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4985 LEU Chi-restraints excluded: chain G residue 20 VAL Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 293 LEU Chi-restraints excluded: chain G residue 345 LEU Chi-restraints excluded: chain G residue 391 THR Chi-restraints excluded: chain G residue 394 GLN Chi-restraints excluded: chain G residue 498 THR Chi-restraints excluded: chain G residue 575 LEU Chi-restraints excluded: chain G residue 614 VAL Chi-restraints excluded: chain G residue 642 THR Chi-restraints excluded: chain G residue 719 LEU Chi-restraints excluded: chain G residue 723 THR Chi-restraints excluded: chain G residue 789 VAL Chi-restraints excluded: chain G residue 791 PHE Chi-restraints excluded: chain G residue 835 ARG Chi-restraints excluded: chain G residue 977 LEU Chi-restraints excluded: chain G residue 1201 HIS Chi-restraints excluded: chain G residue 1666 THR Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1720 LEU Chi-restraints excluded: chain G residue 1797 ARG Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1863 LEU Chi-restraints excluded: chain G residue 1865 MET Chi-restraints excluded: chain G residue 2144 ILE Chi-restraints excluded: chain G residue 2155 LEU Chi-restraints excluded: chain G residue 2159 LEU Chi-restraints excluded: chain G residue 2161 GLN Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2441 HIS Chi-restraints excluded: chain G residue 2461 VAL Chi-restraints excluded: chain G residue 3710 LEU Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3993 LEU Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4104 THR Chi-restraints excluded: chain G residue 4153 HIS Chi-restraints excluded: chain G residue 4164 LEU Chi-restraints excluded: chain G residue 4166 LEU Chi-restraints excluded: chain G residue 4181 ILE Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4658 ILE Chi-restraints excluded: chain G residue 4677 LEU Chi-restraints excluded: chain G residue 4727 LYS Chi-restraints excluded: chain G residue 4773 VAL Chi-restraints excluded: chain G residue 4792 LEU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4815 ASP Chi-restraints excluded: chain G residue 4891 VAL Chi-restraints excluded: chain G residue 4899 ASP Chi-restraints excluded: chain G residue 4929 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 9.9990 chunk 36 optimal weight: 10.0000 chunk 21 optimal weight: 8.9990 chunk 27 optimal weight: 5.9990 chunk 1 optimal weight: 9.9990 chunk 25 optimal weight: 7.9990 chunk 24 optimal weight: 1.9990 chunk 23 optimal weight: 4.9990 chunk 15 optimal weight: 8.9990 chunk 14 optimal weight: 1.9990 chunk 39 optimal weight: 6.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4803 HIS ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1660 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 379 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1972 ASN ** G4102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4691 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.082287 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3114 r_free = 0.3114 target = 0.063147 restraints weight = 562624.697| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3185 r_free = 0.3185 target = 0.065020 restraints weight = 337206.431| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3193 r_free = 0.3193 target = 0.065443 restraints weight = 210092.124| |-----------------------------------------------------------------------------| r_work (final): 0.3174 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8063 moved from start: 0.5141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 123012 Z= 0.299 Angle : 0.711 11.697 167720 Z= 0.353 Chirality : 0.041 0.277 19600 Planarity : 0.005 0.070 22092 Dihedral : 5.562 54.984 18077 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.84 % Favored : 87.99 % Rotamer: Outliers : 2.66 % Allowed : 16.23 % Favored : 81.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.73 (0.07), residues: 13356 helix: 0.26 (0.07), residues: 5956 sheet: -1.31 (0.15), residues: 1236 loop : -2.62 (0.08), residues: 6164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP G4767 HIS 0.008 0.001 HIS I 111 PHE 0.020 0.002 PHE E4807 TYR 0.042 0.002 TYR I1712 ARG 0.012 0.001 ARG J 71 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31347.35 seconds wall clock time: 517 minutes 5.01 seconds (31025.01 seconds total)