Starting phenix.real_space_refine on Thu Mar 14 11:06:36 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9s_8375/03_2024/5t9s_8375.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9s_8375/03_2024/5t9s_8375.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9s_8375/03_2024/5t9s_8375.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9s_8375/03_2024/5t9s_8375.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9s_8375/03_2024/5t9s_8375.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9s_8375/03_2024/5t9s_8375.pdb" } resolution = 4.2 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 ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "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 ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" Residue "E TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 5017": "NH1" <-> "NH2" Residue "E ARG 5029": "NH1" <-> "NH2" 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 ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "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 ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G TYR 4988": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 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 180.620 205.806 90.612 1.00 82.06 S ATOM 31995 SG CYS B4961 181.688 205.141 92.666 1.00 76.32 S ATOM 61339 SG CYS E4958 205.803 208.487 90.585 1.00 80.80 S ATOM 61364 SG CYS E4961 205.134 207.426 92.641 1.00 75.88 S ATOM 90708 SG CYS I4958 183.257 180.548 90.592 1.00 80.51 S ATOM 90733 SG CYS I4961 183.926 181.609 92.648 1.00 75.58 S ATOM A0FHP SG CYS G4958 208.456 183.228 90.612 1.00 79.87 S ATOM A0FIE SG CYS G4961 207.392 183.896 92.668 1.00 75.14 S Time building chain proxies: 44.89, per 1000 atoms: 0.37 Number of scatterers: 120756 At special positions: 0 Unit cell: (390.305, 390.305, 208.33, 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: 31.52 Conformation dependent library (CDL) restraints added in 14.1 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: 697 helices and 108 sheets defined 60.5% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 16.15 Creating SS restraints... Processing helix chain 'F' and resid 38 through 43 removed outlier: 4.554A pdb=" N ARG F 42 " --> pdb=" O SER F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 65 removed outlier: 3.787A pdb=" N GLY F 62 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA F 63 " --> pdb=" O PHE F 59 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN F 65 " --> pdb=" O GLU F 61 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 82 removed outlier: 4.040A pdb=" N ALA F 81 " --> pdb=" O THR F 77 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 43 removed outlier: 4.555A pdb=" N ARG A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 65 removed outlier: 3.788A pdb=" N GLY A 62 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA A 63 " --> pdb=" O PHE A 59 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA A 64 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN A 65 " --> pdb=" O GLU A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 82 removed outlier: 4.039A pdb=" N ALA A 81 " --> pdb=" O THR A 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 43 removed outlier: 4.554A pdb=" N ARG H 42 " --> pdb=" O SER H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 65 removed outlier: 3.787A pdb=" N GLY H 62 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA H 63 " --> pdb=" O PHE H 59 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN H 65 " --> pdb=" O GLU H 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 82 removed outlier: 4.039A pdb=" N ALA H 81 " --> pdb=" O THR H 77 " (cutoff:3.500A) Processing helix chain 'J' and resid 38 through 43 removed outlier: 4.554A pdb=" N ARG J 42 " --> pdb=" O SER J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 65 removed outlier: 3.788A pdb=" N GLY J 62 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA J 63 " --> pdb=" O PHE J 59 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN J 65 " --> pdb=" O GLU J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 77 through 82 removed outlier: 4.039A pdb=" N ALA J 81 " --> pdb=" O THR J 77 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 83 Processing helix chain 'B' and resid 251 through 255 Processing helix chain 'B' and resid 364 through 369 Processing helix chain 'B' and resid 396 through 419 removed outlier: 3.524A pdb=" N ALA B 401 " --> pdb=" O GLU B 397 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG B 402 " --> pdb=" O SER B 398 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE B 414 " --> pdb=" O LEU B 410 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU B 418 " --> pdb=" O PHE B 414 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP B 419 " --> pdb=" O ILE B 415 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 452 removed outlier: 3.760A pdb=" N SER B 444 " --> pdb=" O ALA B 440 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASP B 447 " --> pdb=" O LEU B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 481 removed outlier: 3.587A pdb=" N ARG B 469 " --> pdb=" O GLN B 465 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 494 removed outlier: 3.521A pdb=" N CYS B 490 " --> pdb=" O LEU B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 529 removed outlier: 3.621A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL B 519 " --> pdb=" O TRP B 515 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN B 520 " --> pdb=" O LYS B 516 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER B 528 " --> pdb=" O GLU B 524 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) Processing helix chain 'B' and resid 536 through 542 removed outlier: 3.597A pdb=" N LEU B 539 " --> pdb=" O ASN B 536 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER B 541 " --> pdb=" O ALA B 538 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THR B 542 " --> pdb=" O LEU B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.707A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 559 through 571 removed outlier: 3.736A pdb=" N TYR B 565 " --> pdb=" O LEU B 561 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL B 567 " --> pdb=" O VAL B 563 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU B 568 " --> pdb=" O LEU B 564 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 573 through 578 removed outlier: 4.217A pdb=" N ILE B 578 " --> pdb=" O LEU B 575 " (cutoff:3.500A) Processing helix chain 'B' and resid 580 through 594 removed outlier: 3.573A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER B 585 " --> pdb=" O ASN B 581 " (cutoff:3.500A) Processing helix chain 'B' and resid 596 through 608 removed outlier: 3.820A pdb=" N LEU B 600 " --> pdb=" O ASN B 596 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.268A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 864 through 890 removed outlier: 3.784A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE B 878 " --> pdb=" O LEU B 874 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN B 889 " --> pdb=" O THR B 885 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 932 removed outlier: 3.777A pdb=" N GLN B 923 " --> pdb=" O ASN B 919 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU B 929 " --> pdb=" O SER B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 980 through 1001 removed outlier: 3.859A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA B 989 " --> pdb=" O VAL B 985 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL B 995 " --> pdb=" O ASN B 991 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TRP B 996 " --> pdb=" O GLY B 992 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1041 removed outlier: 3.830A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) Processing helix chain 'B' and resid 1042 through 1049 removed outlier: 4.019A pdb=" N LEU B1046 " --> pdb=" O ALA B1042 " (cutoff:3.500A) Processing helix chain 'B' and resid 1078 through 1082 removed outlier: 3.598A pdb=" N THR B1082 " --> pdb=" O LYS B1079 " (cutoff:3.500A) Processing helix chain 'B' and resid 1575 through 1579 removed outlier: 3.732A pdb=" N MET B1579 " --> pdb=" O SER B1576 " (cutoff:3.500A) Processing helix chain 'B' and resid 1652 through 1657 removed outlier: 3.837A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) Processing helix chain 'B' and resid 1658 through 1674 removed outlier: 3.993A pdb=" N HIS B1665 " --> pdb=" O ARG B1661 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.508A 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 1710 through 1712 No H-bonds generated for 'chain 'B' and resid 1710 through 1712' Processing helix chain 'B' and resid 1713 through 1720 Processing helix chain 'B' and resid 1720 through 1732 removed outlier: 3.907A pdb=" N ARG B1725 " --> pdb=" O GLU B1721 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N SER B1726 " --> pdb=" O SER B1722 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER B1732 " --> pdb=" O ARG B1728 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1744 removed outlier: 3.570A pdb=" N ALA B1744 " --> pdb=" O PRO B1740 " (cutoff:3.500A) Processing helix chain 'B' and resid 1803 through 1823 removed outlier: 3.794A 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: 3.529A 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 1965 removed outlier: 4.248A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN B1938 " --> pdb=" O SER B1934 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP B1948 " --> pdb=" O GLU B1944 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU B1950 " --> pdb=" O PHE B1946 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) Processing helix chain 'B' and resid 1966 through 1982 removed outlier: 3.747A pdb=" N ALA B1971 " --> pdb=" O ASP B1967 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ALA B1978 " --> pdb=" O ARG B1974 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU B1979 " --> pdb=" O SER B1975 " (cutoff:3.500A) Processing helix chain 'B' and resid 1989 through 1994 removed outlier: 3.864A pdb=" N ARG B1993 " --> pdb=" O ALA B1989 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2014 removed outlier: 3.601A pdb=" N ILE B2006 " --> pdb=" O PRO B2002 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP B2014 " --> pdb=" O LEU B2010 " (cutoff:3.500A) Processing helix chain 'B' and resid 2029 through 2042 removed outlier: 3.547A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) Processing helix chain 'B' and resid 2094 through 2108 removed outlier: 3.639A pdb=" N HIS B2100 " --> pdb=" O GLU B2096 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2129 removed outlier: 3.858A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) Processing helix chain 'B' and resid 2129 through 2137 removed outlier: 3.840A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2165 removed outlier: 3.519A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS B2158 " --> pdb=" O SER B2154 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LEU B2165 " --> pdb=" O GLN B2161 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2186 removed outlier: 3.798A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE B2185 " --> pdb=" O SER B2181 " (cutoff:3.500A) Processing helix chain 'B' and resid 2189 through 2194 removed outlier: 3.683A pdb=" N GLN B2193 " --> pdb=" O LYS B2189 " (cutoff:3.500A) Processing helix chain 'B' and resid 2194 through 2201 removed outlier: 4.401A pdb=" N MET B2198 " --> pdb=" O HIS B2194 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG B2199 " --> pdb=" O PRO B2195 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) Processing helix chain 'B' and resid 2202 through 2216 removed outlier: 3.649A pdb=" N MET B2208 " --> pdb=" O HIS B2204 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2228 through 2242 removed outlier: 3.621A pdb=" N ILE B2242 " --> pdb=" O TYR B2238 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2252 removed outlier: 3.876A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) Processing helix chain 'B' and resid 2253 through 2262 removed outlier: 4.140A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2279 Processing helix chain 'B' and resid 2294 through 2306 removed outlier: 3.766A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2314 removed outlier: 3.506A pdb=" N LEU B2314 " --> 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: 3.672A pdb=" N ALA B2338 " --> pdb=" O LEU B2335 " (cutoff:3.500A) Processing helix chain 'B' and resid 2346 through 2349 Processing helix chain 'B' and resid 2350 through 2358 Processing helix chain 'B' and resid 2360 through 2364 removed outlier: 3.543A pdb=" N CYS B2363 " --> pdb=" O LYS B2360 " (cutoff:3.500A) Processing helix chain 'B' and resid 2375 through 2388 removed outlier: 3.685A pdb=" N ILE B2380 " --> pdb=" O LEU B2376 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU B2381 " --> pdb=" O LEU B2377 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Processing helix chain 'B' and resid 2418 through 2436 removed outlier: 3.526A pdb=" N MET B2423 " --> pdb=" O GLY B2419 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2445 removed outlier: 4.021A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) Processing helix chain 'B' and resid 2449 through 2461 removed outlier: 3.961A pdb=" N ILE B2453 " --> pdb=" O GLU B2449 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER B2459 " --> pdb=" O ALA B2455 " (cutoff:3.500A) Processing helix chain 'B' and resid 2466 through 2471 Processing helix chain 'B' and resid 2495 through 2499 removed outlier: 3.666A pdb=" N UNK B2498 " --> pdb=" O UNK B2495 " (cutoff:3.500A) Processing helix chain 'B' and resid 2502 through 2507 removed outlier: 3.799A pdb=" N UNK B2506 " --> pdb=" O UNK B2502 " (cutoff:3.500A) Processing helix chain 'B' and resid 2516 through 2522 Processing helix chain 'B' and resid 2525 through 2532 removed outlier: 3.825A pdb=" N UNK B2532 " --> pdb=" O UNK B2528 " (cutoff:3.500A) Processing helix chain 'B' and resid 2542 through 2547 removed outlier: 3.787A 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: 3.566A pdb=" N UNK B2597 " --> pdb=" O UNK B2593 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N UNK B2602 " --> pdb=" O UNK B2598 " (cutoff:3.500A) Processing helix chain 'B' and resid 2610 through 2618 removed outlier: 3.556A pdb=" N UNK B2617 " --> pdb=" O UNK B2613 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N UNK B2618 " --> pdb=" O UNK B2614 " (cutoff:3.500A) Processing helix chain 'B' and resid 2626 through 2641 removed outlier: 3.921A pdb=" N UNK B2630 " --> pdb=" O UNK B2626 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N UNK B2631 " --> pdb=" O UNK B2627 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N UNK B2634 " --> pdb=" O UNK B2630 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N UNK B2635 " --> pdb=" O UNK B2631 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N UNK B2636 " --> pdb=" O UNK B2632 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N UNK B2639 " --> pdb=" O UNK B2635 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N UNK B2641 " --> pdb=" O UNK B2637 " (cutoff:3.500A) Processing helix chain 'B' and resid 2650 through 2666 removed outlier: 3.571A pdb=" N UNK B2666 " --> pdb=" O UNK B2662 " (cutoff:3.500A) Processing helix chain 'B' and resid 2667 through 2670 Processing helix chain 'B' and resid 2741 through 2745 removed outlier: 3.746A pdb=" N ASN B2744 " --> pdb=" O GLU B2741 " (cutoff:3.500A) Processing helix chain 'B' and resid 2748 through 2773 removed outlier: 4.232A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N HIS B2763 " --> pdb=" O ALA B2759 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE B2768 " --> pdb=" O GLU B2764 " (cutoff:3.500A) Processing helix chain 'B' and resid 2793 through 2797 removed outlier: 3.666A pdb=" N PHE B2797 " --> pdb=" O TYR B2794 " (cutoff:3.500A) Processing helix chain 'B' and resid 2800 through 2804 removed outlier: 3.505A pdb=" N ILE B2804 " --> pdb=" O ASP B2801 " (cutoff:3.500A) Processing helix chain 'B' and resid 2809 through 2820 removed outlier: 3.921A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2895 removed outlier: 4.211A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU B2876 " --> pdb=" O GLN B2872 " (cutoff:3.500A) removed outlier: 4.008A 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 2932 removed outlier: 3.755A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP B2919 " --> pdb=" O GLU B2915 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) Processing helix chain 'B' and resid 2950 through 2966 removed outlier: 4.444A 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 3016 removed outlier: 3.654A pdb=" N UNK B3004 " --> pdb=" O UNK B3000 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N UNK B3006 " --> pdb=" O UNK B3002 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N UNK B3007 " --> pdb=" O UNK B3003 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N UNK B3009 " --> pdb=" O UNK B3005 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N UNK B3010 " --> pdb=" O UNK B3006 " (cutoff:3.500A) removed outlier: 3.592A 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 3041 removed outlier: 4.160A pdb=" N UNK B3032 " --> pdb=" O UNK B3028 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N UNK B3041 " --> pdb=" O UNK B3037 " (cutoff:3.500A) Processing helix chain 'B' and resid 3052 through 3063 removed outlier: 4.264A pdb=" N UNK B3056 " --> pdb=" O UNK B3052 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N UNK B3057 " --> pdb=" O UNK B3053 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N UNK B3061 " --> pdb=" O UNK B3057 " (cutoff:3.500A) removed outlier: 4.182A 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 3162 removed outlier: 4.258A pdb=" N UNK B3154 " --> pdb=" O UNK B3150 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N UNK B3155 " --> pdb=" O UNK B3151 " (cutoff:3.500A) Processing helix chain 'B' and resid 3175 through 3186 removed outlier: 3.667A pdb=" N UNK B3182 " --> pdb=" O UNK B3178 " (cutoff:3.500A) Processing helix chain 'B' and resid 3198 through 3211 Processing helix chain 'B' and resid 3225 through 3230 Processing helix chain 'B' and resid 3249 through 3254 Processing helix chain 'B' and resid 3271 through 3280 Processing helix chain 'B' and resid 3280 through 3285 removed outlier: 3.898A 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 Processing helix chain 'B' and resid 3321 through 3331 removed outlier: 3.527A pdb=" N UNK B3325 " --> pdb=" O UNK B3321 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N UNK B3330 " --> pdb=" O UNK B3326 " (cutoff:3.500A) Processing helix chain 'B' and resid 3344 through 3349 removed outlier: 3.502A pdb=" N UNK B3348 " --> pdb=" O UNK B3344 " (cutoff:3.500A) Processing helix chain 'B' and resid 3361 through 3387 Processing helix chain 'B' and resid 3399 through 3407 removed outlier: 3.841A pdb=" N UNK B3403 " --> pdb=" O UNK B3399 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N UNK B3404 " --> pdb=" O UNK B3400 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N UNK B3405 " --> pdb=" O UNK B3401 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N UNK B3407 " --> pdb=" O UNK B3403 " (cutoff:3.500A) Processing helix chain 'B' and resid 3407 through 3425 removed outlier: 3.703A pdb=" N UNK B3412 " --> pdb=" O UNK B3408 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N UNK B3413 " --> pdb=" O UNK B3409 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N UNK B3416 " --> pdb=" O UNK B3412 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N UNK B3417 " --> pdb=" O UNK B3413 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N UNK B3420 " --> pdb=" O UNK B3416 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N UNK B3425 " --> pdb=" O UNK B3421 " (cutoff:3.500A) Processing helix chain 'B' and resid 3425 through 3431 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 3466 Processing helix chain 'B' and resid 3518 through 3521 Processing helix chain 'B' and resid 3522 through 3527 Processing helix chain 'B' and resid 3551 through 3560 Processing helix chain 'B' and resid 3574 through 3582 removed outlier: 4.704A pdb=" N UNK B3580 " --> pdb=" O UNK B3576 " (cutoff:3.500A) Processing helix chain 'B' and resid 3589 through 3608 removed outlier: 3.918A pdb=" N UNK B3595 " --> pdb=" O UNK B3591 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N UNK B3600 " --> pdb=" O UNK B3596 " (cutoff:3.500A) removed outlier: 3.952A 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: 3.567A pdb=" N MET B3652 " --> pdb=" O ARG B3648 " (cutoff:3.500A) removed outlier: 3.732A 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: 3.708A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 3.644A 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: 3.679A pdb=" N ALA B3709 " --> pdb=" O PHE B3705 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3738 removed outlier: 3.571A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER B3732 " --> pdb=" O ILE B3728 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3770 removed outlier: 3.583A pdb=" N LYS B3760 " --> pdb=" O LYS B3756 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLN B3766 " --> pdb=" O ARG B3762 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLN B3767 " --> pdb=" O LEU B3763 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N SER B3768 " --> pdb=" O LEU B3764 " (cutoff:3.500A) Processing helix chain 'B' and resid 3771 through 3776 removed outlier: 3.585A pdb=" N ALA B3775 " --> pdb=" O HIS B3771 " (cutoff:3.500A) Processing helix chain 'B' and resid 3791 through 3805 removed outlier: 3.921A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU B3805 " --> pdb=" O GLY B3801 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 removed outlier: 3.564A pdb=" N LYS B3823 " --> pdb=" O TYR B3819 " (cutoff:3.500A) Processing helix chain 'B' and resid 3828 through 3838 removed outlier: 3.530A pdb=" N THR B3838 " --> pdb=" O ALA B3834 " (cutoff:3.500A) Processing helix chain 'B' and resid 3843 through 3854 removed outlier: 3.748A pdb=" N ARG B3849 " --> pdb=" O ASN B3845 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) Processing helix chain 'B' and resid 3855 through 3857 No H-bonds generated for 'chain 'B' and resid 3855 through 3857' Processing helix chain 'B' and resid 3880 through 3892 removed outlier: 3.574A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE B3887 " --> pdb=" O ASP B3883 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3899 through 3905 removed outlier: 3.736A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3938 removed outlier: 3.695A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL B3920 " --> pdb=" O ILE B3916 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG B3925 " --> pdb=" O ASP B3921 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TRP B3935 " --> pdb=" O SER B3931 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3967 removed outlier: 3.542A pdb=" N PHE B3951 " --> pdb=" O GLY B3947 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER B3956 " --> pdb=" O SER B3952 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL B3961 " --> pdb=" O VAL B3957 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3982 removed outlier: 3.501A pdb=" N HIS B3982 " --> pdb=" O GLN B3978 " (cutoff:3.500A) Processing helix chain 'B' and resid 3984 through 4003 removed outlier: 3.560A pdb=" N ALA B3988 " --> pdb=" O ARG B3984 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET B4000 " --> pdb=" O PHE B3996 " (cutoff:3.500A) Processing helix chain 'B' and resid 4004 through 4008 removed outlier: 5.661A pdb=" N SER B4007 " --> pdb=" O ALA B4004 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N SER B4008 " --> pdb=" O GLN B4005 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4004 through 4008' Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.605A pdb=" N GLU B4015 " --> pdb=" O GLU B4011 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU B4019 " --> pdb=" O GLU B4015 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU B4027 " --> pdb=" O MET B4023 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4040 through 4051 removed outlier: 3.730A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N MET B4047 " --> pdb=" O GLN B4043 " (cutoff:3.500A) Processing helix chain 'B' and resid 4051 through 4072 removed outlier: 3.573A pdb=" N GLU B4056 " --> pdb=" O SER B4052 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE B4062 " --> pdb=" O ILE B4058 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU B4066 " --> pdb=" O PHE B4062 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS B4067 " --> pdb=" O ASP B4063 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4090 through 4096 Processing helix chain 'B' and resid 4104 through 4115 Processing helix chain 'B' and resid 4124 through 4154 removed outlier: 3.832A pdb=" N ASN B4130 " --> pdb=" O GLU B4126 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE B4132 " --> pdb=" O PHE B4128 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN B4133 " --> pdb=" O ALA B4129 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLU B4134 " --> pdb=" O ASN B4130 " (cutoff:3.500A) Proline residue: B4135 - end of helix removed outlier: 4.922A pdb=" N ASP B4138 " --> pdb=" O GLU B4134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ILE B4139 " --> pdb=" O PRO B4135 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASN B4142 " --> pdb=" O ASP B4138 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER B4151 " --> pdb=" O LEU B4147 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU B4152 " --> pdb=" O THR B4148 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4167 removed outlier: 4.284A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) Processing helix chain 'B' and resid 4167 through 4175 removed outlier: 3.516A 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 4224 removed outlier: 4.086A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) Processing helix chain 'B' and resid 4228 through 4249 removed outlier: 3.529A pdb=" N ASP B4240 " --> pdb=" O SER B4236 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE B4242 " --> pdb=" O CYS B4238 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU B4244 " --> pdb=" O ASP B4240 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA B4249 " --> pdb=" O MET B4245 " (cutoff:3.500A) Processing helix chain 'B' and resid 4542 through 4556 removed outlier: 3.502A pdb=" N VAL B4546 " --> pdb=" O GLY B4542 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) Processing helix chain 'B' and resid 4558 through 4576 removed outlier: 3.628A pdb=" N LEU B4562 " --> pdb=" O ASN B4558 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA B4570 " --> pdb=" O ALA B4566 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) Processing helix chain 'B' and resid 4641 through 4665 removed outlier: 3.624A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) Processing helix chain 'B' and resid 4667 through 4683 removed outlier: 3.508A pdb=" N LYS B4675 " --> pdb=" O PHE B4671 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU B4676 " --> pdb=" O LYS B4672 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4702 removed outlier: 3.771A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASP B4702 " --> pdb=" O LYS B4698 " (cutoff:3.500A) Processing helix chain 'B' and resid 4703 through 4705 No H-bonds generated for 'chain 'B' and resid 4703 through 4705' Processing helix chain 'B' and resid 4710 through 4714 removed outlier: 3.788A pdb=" N SER B4713 " --> pdb=" O SER B4710 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ASN B4714 " --> pdb=" O PHE B4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4710 through 4714' Processing helix chain 'B' and resid 4719 through 4728 removed outlier: 3.609A pdb=" N LYS B4723 " --> pdb=" O PHE B4719 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.535A 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 4772 through 4785 Processing helix chain 'B' and resid 4786 through 4802 removed outlier: 3.570A pdb=" N LEU B4790 " --> pdb=" O ASP B4786 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) Processing helix chain 'B' and resid 4810 through 4816 removed outlier: 4.134A pdb=" N LEU B4814 " --> pdb=" O ALA B4810 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.864A 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: 3.568A pdb=" N ARG B4824 " --> pdb=" O VAL B4820 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N THR B4825 " --> pdb=" O LYS B4821 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE B4826 " --> pdb=" O THR B4822 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER B4829 " --> pdb=" O THR B4825 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 4.110A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR B4840 " --> pdb=" O GLN B4836 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY B4842 " --> pdb=" O VAL B4838 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL B4846 " --> pdb=" O GLY B4842 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL B4847 " --> pdb=" O LEU B4843 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL B4848 " --> pdb=" O LEU B4844 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ALA B4855 " --> pdb=" O TYR B4851 " (cutoff:3.500A) Processing helix chain 'B' and resid 4859 through 4863 removed outlier: 3.582A pdb=" N PHE B4862 " --> pdb=" O PHE B4859 " (cutoff:3.500A) removed outlier: 3.930A 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 4879 through 4894 removed outlier: 3.817A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLY B4894 " --> pdb=" O GLY B4890 " (cutoff:3.500A) Processing helix chain 'B' and resid 4896 through 4900 removed outlier: 3.788A pdb=" N ASP B4899 " --> pdb=" O GLY B4896 " (cutoff:3.500A) Processing helix chain 'B' and resid 4909 through 4925 removed outlier: 3.570A pdb=" N VAL B4915 " --> pdb=" O LEU B4911 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE B4918 " --> pdb=" O VAL B4914 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL B4924 " --> pdb=" O PHE B4920 " (cutoff:3.500A) Processing helix chain 'B' and resid 4926 through 4957 removed outlier: 3.672A pdb=" N ALA B4930 " --> pdb=" O VAL B4926 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N PHE B4940 " --> pdb=" O ILE B4936 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLY B4941 " --> pdb=" O ILE B4937 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL B4950 " --> pdb=" O GLN B4946 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET B4954 " --> pdb=" O VAL B4950 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYS B4957 " --> pdb=" O ASP B4953 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4969 removed outlier: 4.264A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4986 through 4997 Processing helix chain 'B' and resid 5006 through 5017 removed outlier: 3.531A pdb=" N LYS B5012 " --> pdb=" O SER B5008 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET B5013 " --> pdb=" O TYR B5009 " (cutoff:3.500A) Processing helix chain 'B' and resid 5032 through 5037 removed outlier: 3.700A pdb=" N LEU B5036 " --> pdb=" O TYR B5032 " (cutoff:3.500A) Processing helix chain 'E' and resid 74 through 83 Processing helix chain 'E' and resid 251 through 255 Processing helix chain 'E' and resid 364 through 369 Processing helix chain 'E' and resid 396 through 419 removed outlier: 3.525A pdb=" N ALA E 401 " --> pdb=" O GLU E 397 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG E 402 " --> pdb=" O SER E 398 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE E 414 " --> pdb=" O LEU E 410 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU E 418 " --> pdb=" O PHE E 414 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP E 419 " --> pdb=" O ILE E 415 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 452 removed outlier: 3.760A pdb=" N SER E 444 " --> pdb=" O ALA E 440 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASP E 447 " --> pdb=" O LEU E 443 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 481 removed outlier: 3.587A pdb=" N ARG E 469 " --> pdb=" O GLN E 465 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) Processing helix chain 'E' and resid 484 through 494 removed outlier: 3.522A pdb=" N CYS E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 514 through 529 removed outlier: 3.621A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL E 519 " --> pdb=" O TRP E 515 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASN E 520 " --> pdb=" O LYS E 516 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER E 528 " --> pdb=" O GLU E 524 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 536 through 542 removed outlier: 3.597A pdb=" N LEU E 539 " --> pdb=" O ASN E 536 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER E 541 " --> pdb=" O ALA E 538 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N THR E 542 " --> pdb=" O LEU E 539 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.707A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 559 through 571 removed outlier: 3.737A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL E 567 " --> pdb=" O VAL E 563 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU E 568 " --> pdb=" O LEU E 564 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 573 through 578 removed outlier: 4.216A pdb=" N ILE E 578 " --> pdb=" O LEU E 575 " (cutoff:3.500A) Processing helix chain 'E' and resid 580 through 594 removed outlier: 3.572A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N SER E 585 " --> pdb=" O ASN E 581 " (cutoff:3.500A) Processing helix chain 'E' and resid 596 through 608 removed outlier: 3.820A pdb=" N LEU E 600 " --> pdb=" O ASN E 596 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.269A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) Processing helix chain 'E' and resid 864 through 890 removed outlier: 3.783A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE E 878 " --> pdb=" O LEU E 874 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN E 889 " --> pdb=" O THR E 885 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 932 removed outlier: 3.777A pdb=" N GLN E 923 " --> pdb=" O ASN E 919 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU E 929 " --> pdb=" O SER E 925 " (cutoff:3.500A) Processing helix chain 'E' and resid 980 through 1001 removed outlier: 3.859A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA E 989 " --> pdb=" O VAL E 985 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL E 995 " --> pdb=" O ASN E 991 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TRP E 996 " --> pdb=" O GLY E 992 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1041 removed outlier: 3.831A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) Processing helix chain 'E' and resid 1042 through 1049 removed outlier: 4.019A pdb=" N LEU E1046 " --> pdb=" O ALA E1042 " (cutoff:3.500A) Processing helix chain 'E' and resid 1078 through 1082 removed outlier: 3.597A pdb=" N THR E1082 " --> pdb=" O LYS E1079 " (cutoff:3.500A) Processing helix chain 'E' and resid 1575 through 1579 removed outlier: 3.731A pdb=" N MET E1579 " --> pdb=" O SER E1576 " (cutoff:3.500A) Processing helix chain 'E' and resid 1652 through 1657 removed outlier: 3.838A pdb=" N LEU E1657 " --> pdb=" O LEU E1653 " (cutoff:3.500A) Processing helix chain 'E' and resid 1658 through 1674 removed outlier: 3.994A pdb=" N HIS E1665 " --> pdb=" O ARG E1661 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.509A 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 1710 through 1712 No H-bonds generated for 'chain 'E' and resid 1710 through 1712' Processing helix chain 'E' and resid 1713 through 1720 Processing helix chain 'E' and resid 1720 through 1732 removed outlier: 3.906A pdb=" N ARG E1725 " --> pdb=" O GLU E1721 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N SER E1726 " --> pdb=" O SER E1722 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N SER E1732 " --> pdb=" O ARG E1728 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1744 removed outlier: 3.571A pdb=" N ALA E1744 " --> pdb=" O PRO E1740 " (cutoff:3.500A) Processing helix chain 'E' and resid 1803 through 1823 removed outlier: 3.793A 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: 3.529A 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 1965 removed outlier: 4.248A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN E1938 " --> pdb=" O SER E1934 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP E1948 " --> pdb=" O GLU E1944 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU E1950 " --> pdb=" O PHE E1946 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) Processing helix chain 'E' and resid 1966 through 1982 removed outlier: 3.747A pdb=" N ALA E1971 " --> pdb=" O ASP E1967 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA E1978 " --> pdb=" O ARG E1974 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU E1979 " --> pdb=" O SER E1975 " (cutoff:3.500A) Processing helix chain 'E' and resid 1989 through 1994 removed outlier: 3.864A pdb=" N ARG E1993 " --> pdb=" O ALA E1989 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2014 removed outlier: 3.600A pdb=" N ILE E2006 " --> pdb=" O PRO E2002 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP E2014 " --> pdb=" O LEU E2010 " (cutoff:3.500A) Processing helix chain 'E' and resid 2029 through 2042 removed outlier: 3.547A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) Processing helix chain 'E' and resid 2094 through 2108 removed outlier: 3.640A pdb=" N HIS E2100 " --> pdb=" O GLU E2096 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2129 removed outlier: 3.858A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) Processing helix chain 'E' and resid 2129 through 2137 removed outlier: 3.840A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2165 removed outlier: 3.520A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS E2158 " --> pdb=" O SER E2154 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N LEU E2165 " --> pdb=" O GLN E2161 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2186 removed outlier: 3.799A pdb=" N ASN E2176 " --> pdb=" O PRO E2172 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE E2185 " --> pdb=" O SER E2181 " (cutoff:3.500A) Processing helix chain 'E' and resid 2189 through 2194 removed outlier: 3.681A pdb=" N GLN E2193 " --> pdb=" O LYS E2189 " (cutoff:3.500A) Processing helix chain 'E' and resid 2194 through 2201 removed outlier: 4.401A pdb=" N MET E2198 " --> pdb=" O HIS E2194 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG E2199 " --> pdb=" O PRO E2195 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) Processing helix chain 'E' and resid 2202 through 2216 removed outlier: 3.648A pdb=" N MET E2208 " --> pdb=" O HIS E2204 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2228 through 2242 removed outlier: 3.621A pdb=" N ILE E2242 " --> pdb=" O TYR E2238 " (cutoff:3.500A) Processing helix chain 'E' and resid 2245 through 2252 removed outlier: 3.875A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) Processing helix chain 'E' and resid 2253 through 2262 removed outlier: 4.140A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2279 Processing helix chain 'E' and resid 2294 through 2306 removed outlier: 3.767A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2314 removed outlier: 3.506A pdb=" N LEU E2314 " --> 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: 3.673A pdb=" N ALA E2338 " --> pdb=" O LEU E2335 " (cutoff:3.500A) Processing helix chain 'E' and resid 2346 through 2349 Processing helix chain 'E' and resid 2350 through 2358 Processing helix chain 'E' and resid 2360 through 2364 removed outlier: 3.543A pdb=" N CYS E2363 " --> pdb=" O LYS E2360 " (cutoff:3.500A) Processing helix chain 'E' and resid 2375 through 2388 removed outlier: 3.686A pdb=" N ILE E2380 " --> pdb=" O LEU E2376 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU E2381 " --> pdb=" O LEU E2377 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Processing helix chain 'E' and resid 2418 through 2436 removed outlier: 3.527A pdb=" N MET E2423 " --> pdb=" O GLY E2419 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2445 removed outlier: 4.022A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) Processing helix chain 'E' and resid 2449 through 2461 removed outlier: 3.960A pdb=" N ILE E2453 " --> pdb=" O GLU E2449 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER E2459 " --> pdb=" O ALA E2455 " (cutoff:3.500A) Processing helix chain 'E' and resid 2466 through 2471 Processing helix chain 'E' and resid 2495 through 2499 removed outlier: 3.521A pdb=" N UNK E2498 " --> pdb=" O UNK E2495 " (cutoff:3.500A) Processing helix chain 'E' and resid 2502 through 2507 removed outlier: 3.761A pdb=" N UNK E2506 " --> pdb=" O UNK E2502 " (cutoff:3.500A) Processing helix chain 'E' and resid 2516 through 2525 removed outlier: 4.207A pdb=" N UNK E2523 " --> pdb=" O UNK E2519 " (cutoff:3.500A) Processing helix chain 'E' and resid 2525 through 2532 removed outlier: 3.837A pdb=" N UNK E2532 " --> pdb=" O UNK E2528 " (cutoff:3.500A) Processing helix chain 'E' and resid 2542 through 2547 removed outlier: 3.795A 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: 3.548A pdb=" N UNK E2597 " --> pdb=" O UNK E2593 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N UNK E2602 " --> pdb=" O UNK E2598 " (cutoff:3.500A) Processing helix chain 'E' and resid 2610 through 2618 removed outlier: 3.543A pdb=" N UNK E2617 " --> pdb=" O UNK E2613 " (cutoff:3.500A) removed outlier: 3.766A 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: 3.944A pdb=" N UNK E2631 " --> pdb=" O UNK E2627 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N UNK E2634 " --> pdb=" O UNK E2630 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N UNK E2635 " --> pdb=" O UNK E2631 " (cutoff:3.500A) removed outlier: 3.679A 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 removed outlier: 3.568A pdb=" N UNK E2666 " --> pdb=" O UNK E2662 " (cutoff:3.500A) Processing helix chain 'E' and resid 2667 through 2670 Processing helix chain 'E' and resid 2741 through 2745 removed outlier: 3.746A pdb=" N ASN E2744 " --> pdb=" O GLU E2741 " (cutoff:3.500A) Processing helix chain 'E' and resid 2748 through 2773 removed outlier: 4.232A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N HIS E2763 " --> pdb=" O ALA E2759 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE E2768 " --> pdb=" O GLU E2764 " (cutoff:3.500A) Processing helix chain 'E' and resid 2793 through 2797 removed outlier: 3.666A pdb=" N PHE E2797 " --> pdb=" O TYR E2794 " (cutoff:3.500A) Processing helix chain 'E' and resid 2800 through 2804 removed outlier: 3.506A pdb=" N ILE E2804 " --> pdb=" O ASP E2801 " (cutoff:3.500A) Processing helix chain 'E' and resid 2809 through 2820 removed outlier: 3.920A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2895 removed outlier: 4.212A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU E2876 " --> pdb=" O GLN E2872 " (cutoff:3.500A) removed outlier: 4.008A 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 2932 removed outlier: 3.755A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP E2919 " --> pdb=" O GLU E2915 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) Processing helix chain 'E' and resid 2950 through 2966 removed outlier: 4.434A 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 3016 removed outlier: 3.668A pdb=" N UNK E3004 " --> pdb=" O UNK E3000 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N UNK E3006 " --> pdb=" O UNK E3002 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N UNK E3007 " --> pdb=" O UNK E3003 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N UNK E3009 " --> pdb=" O UNK E3005 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N UNK E3010 " --> pdb=" O UNK E3006 " (cutoff:3.500A) removed outlier: 3.543A 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 3041 removed outlier: 4.189A pdb=" N UNK E3032 " --> pdb=" O UNK E3028 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N UNK E3041 " --> pdb=" O UNK E3037 " (cutoff:3.500A) Processing helix chain 'E' and resid 3052 through 3063 removed outlier: 4.265A pdb=" N UNK E3056 " --> pdb=" O UNK E3052 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N UNK E3057 " --> pdb=" O UNK E3053 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N UNK E3061 " --> pdb=" O UNK E3057 " (cutoff:3.500A) removed outlier: 4.225A 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 3162 removed outlier: 4.218A pdb=" N UNK E3154 " --> pdb=" O UNK E3150 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N UNK E3155 " --> pdb=" O UNK E3151 " (cutoff:3.500A) Processing helix chain 'E' and resid 3175 through 3186 removed outlier: 3.697A pdb=" N UNK E3182 " --> pdb=" O UNK E3178 " (cutoff:3.500A) Processing helix chain 'E' and resid 3198 through 3211 Processing helix chain 'E' and resid 3224 through 3230 removed outlier: 3.985A pdb=" N UNK E3228 " --> pdb=" O UNK E3224 " (cutoff:3.500A) Processing helix chain 'E' and resid 3249 through 3254 Processing helix chain 'E' and resid 3271 through 3280 Processing helix chain 'E' and resid 3280 through 3285 removed outlier: 3.918A 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: 3.534A pdb=" N UNK E3321 " --> pdb=" O UNK E3317 " (cutoff:3.500A) Processing helix chain 'E' and resid 3321 through 3331 removed outlier: 3.520A pdb=" N UNK E3330 " --> pdb=" O UNK E3326 " (cutoff:3.500A) Processing helix chain 'E' and resid 3344 through 3349 Processing helix chain 'E' and resid 3361 through 3388 Processing helix chain 'E' and resid 3399 through 3407 removed outlier: 3.861A pdb=" N UNK E3403 " --> pdb=" O UNK E3399 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N UNK E3404 " --> pdb=" O UNK E3400 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N UNK E3405 " --> pdb=" O UNK E3401 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N UNK E3407 " --> pdb=" O UNK E3403 " (cutoff:3.500A) Processing helix chain 'E' and resid 3407 through 3425 removed outlier: 3.708A pdb=" N UNK E3412 " --> pdb=" O UNK E3408 " (cutoff:3.500A) removed outlier: 4.619A pdb=" N UNK E3413 " --> pdb=" O UNK E3409 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N UNK E3416 " --> pdb=" O UNK E3412 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N UNK E3417 " --> pdb=" O UNK E3413 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N UNK E3420 " --> pdb=" O UNK E3416 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N UNK E3425 " --> pdb=" O UNK E3421 " (cutoff:3.500A) Processing helix chain 'E' and resid 3425 through 3431 Processing helix chain 'E' and resid 3437 through 3443 Processing helix chain 'E' and resid 3445 through 3450 Processing helix chain 'E' and resid 3461 through 3466 Processing helix chain 'E' and resid 3518 through 3521 Processing helix chain 'E' and resid 3522 through 3527 Processing helix chain 'E' and resid 3551 through 3560 Processing helix chain 'E' and resid 3574 through 3582 removed outlier: 4.697A pdb=" N UNK E3580 " --> pdb=" O UNK E3576 " (cutoff:3.500A) Processing helix chain 'E' and resid 3589 through 3608 removed outlier: 3.891A pdb=" N UNK E3595 " --> pdb=" O UNK E3591 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N UNK E3600 " --> pdb=" O UNK E3596 " (cutoff:3.500A) removed outlier: 3.969A 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: 3.568A pdb=" N MET E3652 " --> pdb=" O ARG E3648 " (cutoff:3.500A) removed outlier: 3.731A 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: 3.709A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 3.644A 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: 3.680A pdb=" N ALA E3709 " --> pdb=" O PHE E3705 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3738 removed outlier: 3.570A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER E3732 " --> pdb=" O ILE E3728 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3770 removed outlier: 3.584A pdb=" N LYS E3760 " --> pdb=" O LYS E3756 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLN E3766 " --> pdb=" O ARG E3762 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLN E3767 " --> pdb=" O LEU E3763 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N SER E3768 " --> pdb=" O LEU E3764 " (cutoff:3.500A) Processing helix chain 'E' and resid 3771 through 3776 removed outlier: 3.584A pdb=" N ALA E3775 " --> pdb=" O HIS E3771 " (cutoff:3.500A) Processing helix chain 'E' and resid 3791 through 3805 removed outlier: 3.922A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU E3805 " --> pdb=" O GLY E3801 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 removed outlier: 3.564A pdb=" N LYS E3823 " --> pdb=" O TYR E3819 " (cutoff:3.500A) Processing helix chain 'E' and resid 3828 through 3838 removed outlier: 3.528A pdb=" N THR E3838 " --> pdb=" O ALA E3834 " (cutoff:3.500A) Processing helix chain 'E' and resid 3843 through 3854 removed outlier: 3.748A pdb=" N ARG E3849 " --> pdb=" O ASN E3845 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) Processing helix chain 'E' and resid 3855 through 3857 No H-bonds generated for 'chain 'E' and resid 3855 through 3857' Processing helix chain 'E' and resid 3880 through 3892 removed outlier: 3.574A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE E3887 " --> pdb=" O ASP E3883 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3899 through 3905 removed outlier: 3.737A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3938 removed outlier: 3.695A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL E3920 " --> pdb=" O ILE E3916 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG E3925 " --> pdb=" O ASP E3921 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N TRP E3935 " --> pdb=" O SER E3931 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3967 removed outlier: 3.543A pdb=" N PHE E3951 " --> pdb=" O GLY E3947 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 5.073A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER E3956 " --> pdb=" O SER E3952 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL E3961 " --> pdb=" O VAL E3957 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3982 removed outlier: 3.502A pdb=" N HIS E3982 " --> pdb=" O GLN E3978 " (cutoff:3.500A) Processing helix chain 'E' and resid 3984 through 4003 removed outlier: 3.560A pdb=" N ALA E3988 " --> pdb=" O ARG E3984 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N MET E4000 " --> pdb=" O PHE E3996 " (cutoff:3.500A) Processing helix chain 'E' and resid 4004 through 4008 removed outlier: 5.662A pdb=" N SER E4007 " --> pdb=" O ALA E4004 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N SER E4008 " --> pdb=" O GLN E4005 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4004 through 4008' Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.604A pdb=" N GLU E4015 " --> pdb=" O GLU E4011 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU E4019 " --> pdb=" O GLU E4015 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU E4027 " --> pdb=" O MET E4023 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4040 through 4051 removed outlier: 3.731A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET E4047 " --> pdb=" O GLN E4043 " (cutoff:3.500A) Processing helix chain 'E' and resid 4051 through 4072 removed outlier: 3.573A pdb=" N GLU E4056 " --> pdb=" O SER E4052 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE E4062 " --> pdb=" O ILE E4058 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU E4066 " --> pdb=" O PHE E4062 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS E4067 " --> pdb=" O ASP E4063 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) Processing helix chain 'E' and resid 4090 through 4096 Processing helix chain 'E' and resid 4104 through 4115 Processing helix chain 'E' and resid 4124 through 4154 removed outlier: 3.832A pdb=" N ASN E4130 " --> pdb=" O GLU E4126 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE E4132 " --> pdb=" O PHE E4128 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLN E4133 " --> pdb=" O ALA E4129 " (cutoff:3.500A) removed outlier: 4.429A pdb=" N GLU E4134 " --> pdb=" O ASN E4130 " (cutoff:3.500A) Proline residue: E4135 - end of helix removed outlier: 4.923A pdb=" N ASP E4138 " --> pdb=" O GLU E4134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ILE E4139 " --> pdb=" O PRO E4135 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN E4142 " --> pdb=" O ASP E4138 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER E4151 " --> pdb=" O LEU E4147 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU E4152 " --> pdb=" O THR E4148 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4167 removed outlier: 4.284A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU E4165 " --> pdb=" O ARG E4161 " (cutoff:3.500A) Processing helix chain 'E' and resid 4167 through 4175 removed outlier: 3.516A 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 4224 removed outlier: 4.085A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) Processing helix chain 'E' and resid 4228 through 4249 removed outlier: 3.528A pdb=" N ASP E4240 " --> pdb=" O SER E4236 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE E4242 " --> pdb=" O CYS E4238 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU E4244 " --> pdb=" O ASP E4240 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA E4249 " --> pdb=" O MET E4245 " (cutoff:3.500A) Processing helix chain 'E' and resid 4542 through 4556 removed outlier: 3.501A pdb=" N VAL E4546 " --> pdb=" O GLY E4542 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) Processing helix chain 'E' and resid 4558 through 4576 removed outlier: 3.628A pdb=" N LEU E4562 " --> pdb=" O ASN E4558 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA E4570 " --> pdb=" O ALA E4566 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) Processing helix chain 'E' and resid 4641 through 4665 removed outlier: 3.623A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) Processing helix chain 'E' and resid 4667 through 4683 removed outlier: 3.508A pdb=" N LYS E4675 " --> pdb=" O PHE E4671 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLU E4676 " --> pdb=" O LYS E4672 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4702 removed outlier: 3.771A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP E4702 " --> pdb=" O LYS E4698 " (cutoff:3.500A) Processing helix chain 'E' and resid 4703 through 4705 No H-bonds generated for 'chain 'E' and resid 4703 through 4705' Processing helix chain 'E' and resid 4710 through 4714 removed outlier: 3.790A pdb=" N SER E4713 " --> pdb=" O SER E4710 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ASN E4714 " --> pdb=" O PHE E4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4710 through 4714' Processing helix chain 'E' and resid 4719 through 4728 removed outlier: 3.608A pdb=" N LYS E4723 " --> pdb=" O PHE E4719 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 3.535A 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 4772 through 4785 Processing helix chain 'E' and resid 4786 through 4802 removed outlier: 3.570A pdb=" N LEU E4790 " --> pdb=" O ASP E4786 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) Processing helix chain 'E' and resid 4810 through 4816 removed outlier: 4.134A pdb=" N LEU E4814 " --> pdb=" O ALA E4810 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.864A 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: 3.568A pdb=" N ARG E4824 " --> pdb=" O VAL E4820 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N THR E4825 " --> pdb=" O LYS E4821 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE E4826 " --> pdb=" O THR E4822 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER E4829 " --> pdb=" O THR E4825 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ASN E4833 " --> pdb=" O SER E4829 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 4.110A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR E4840 " --> pdb=" O GLN E4836 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY E4842 " --> pdb=" O VAL E4838 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL E4846 " --> pdb=" O GLY E4842 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL E4847 " --> pdb=" O LEU E4843 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL E4848 " --> pdb=" O LEU E4844 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ALA E4855 " --> pdb=" O TYR E4851 " (cutoff:3.500A) Processing helix chain 'E' and resid 4859 through 4863 removed outlier: 3.582A pdb=" N PHE E4862 " --> pdb=" O PHE E4859 " (cutoff:3.500A) removed outlier: 3.931A 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 4879 through 4894 removed outlier: 3.818A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N VAL E4891 " --> pdb=" O MET E4887 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ARG E4892 " --> pdb=" O TYR E4888 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLY E4894 " --> pdb=" O GLY E4890 " (cutoff:3.500A) Processing helix chain 'E' and resid 4896 through 4900 removed outlier: 3.787A pdb=" N ASP E4899 " --> pdb=" O GLY E4896 " (cutoff:3.500A) Processing helix chain 'E' and resid 4909 through 4925 removed outlier: 3.570A pdb=" N VAL E4915 " --> pdb=" O LEU E4911 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE E4918 " --> pdb=" O VAL E4914 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL E4924 " --> pdb=" O PHE E4920 " (cutoff:3.500A) Processing helix chain 'E' and resid 4926 through 4957 removed outlier: 3.672A pdb=" N ALA E4930 " --> pdb=" O VAL E4926 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE E4937 " --> pdb=" O GLN E4933 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE E4940 " --> pdb=" O ILE E4936 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY E4941 " --> pdb=" O ILE E4937 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL E4950 " --> pdb=" O GLN E4946 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET E4954 " --> pdb=" O VAL E4950 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS E4957 " --> pdb=" O ASP E4953 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4969 removed outlier: 4.264A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) Processing helix chain 'E' and resid 4973 through 4981 Processing helix chain 'E' and resid 4986 through 4997 Processing helix chain 'E' and resid 5006 through 5017 removed outlier: 3.530A pdb=" N LYS E5012 " --> pdb=" O SER E5008 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N MET E5013 " --> pdb=" O TYR E5009 " (cutoff:3.500A) Processing helix chain 'E' and resid 5032 through 5037 removed outlier: 3.699A pdb=" N LEU E5036 " --> pdb=" O TYR E5032 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 83 Processing helix chain 'I' and resid 251 through 255 Processing helix chain 'I' and resid 364 through 369 Processing helix chain 'I' and resid 396 through 419 removed outlier: 3.524A pdb=" N ALA I 401 " --> pdb=" O GLU I 397 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ARG I 402 " --> pdb=" O SER I 398 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N PHE I 414 " --> pdb=" O LEU I 410 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU I 418 " --> pdb=" O PHE I 414 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP I 419 " --> pdb=" O ILE I 415 " (cutoff:3.500A) Processing helix chain 'I' and resid 438 through 452 removed outlier: 3.760A pdb=" N SER I 444 " --> pdb=" O ALA I 440 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASP I 447 " --> pdb=" O LEU I 443 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 481 removed outlier: 3.587A pdb=" N ARG I 469 " --> pdb=" O GLN I 465 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) Processing helix chain 'I' and resid 484 through 494 removed outlier: 3.522A pdb=" N CYS I 490 " --> pdb=" O LEU I 486 " (cutoff:3.500A) Processing helix chain 'I' and resid 514 through 529 removed outlier: 3.621A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL I 519 " --> pdb=" O TRP I 515 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ASN I 520 " --> pdb=" O LYS I 516 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER I 528 " --> pdb=" O GLU I 524 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) Processing helix chain 'I' and resid 536 through 542 removed outlier: 3.596A pdb=" N LEU I 539 " --> pdb=" O ASN I 536 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER I 541 " --> pdb=" O ALA I 538 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR I 542 " --> pdb=" O LEU I 539 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.708A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 559 through 571 removed outlier: 3.737A pdb=" N TYR I 565 " --> pdb=" O LEU I 561 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL I 567 " --> pdb=" O VAL I 563 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU I 568 " --> pdb=" O LEU I 564 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLU I 570 " --> pdb=" O CYS I 566 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N SER I 571 " --> pdb=" O VAL I 567 " (cutoff:3.500A) Processing helix chain 'I' and resid 573 through 578 removed outlier: 4.216A pdb=" N ILE I 578 " --> pdb=" O LEU I 575 " (cutoff:3.500A) Processing helix chain 'I' and resid 580 through 594 removed outlier: 3.572A pdb=" N LYS I 584 " --> pdb=" O GLU I 580 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER I 585 " --> pdb=" O ASN I 581 " (cutoff:3.500A) Processing helix chain 'I' and resid 596 through 608 removed outlier: 3.819A pdb=" N LEU I 600 " --> pdb=" O ASN I 596 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.269A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) Processing helix chain 'I' and resid 864 through 890 removed outlier: 3.784A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE I 878 " --> pdb=" O LEU I 874 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN I 889 " --> pdb=" O THR I 885 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 932 removed outlier: 3.777A pdb=" N GLN I 923 " --> pdb=" O ASN I 919 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU I 929 " --> pdb=" O SER I 925 " (cutoff:3.500A) Processing helix chain 'I' and resid 980 through 1001 removed outlier: 3.859A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ALA I 989 " --> pdb=" O VAL I 985 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL I 995 " --> pdb=" O ASN I 991 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TRP I 996 " --> pdb=" O GLY I 992 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1041 removed outlier: 3.830A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) Processing helix chain 'I' and resid 1042 through 1049 removed outlier: 4.019A pdb=" N LEU I1046 " --> pdb=" O ALA I1042 " (cutoff:3.500A) Processing helix chain 'I' and resid 1078 through 1082 removed outlier: 3.598A pdb=" N THR I1082 " --> pdb=" O LYS I1079 " (cutoff:3.500A) Processing helix chain 'I' and resid 1575 through 1579 removed outlier: 3.732A pdb=" N MET I1579 " --> pdb=" O SER I1576 " (cutoff:3.500A) Processing helix chain 'I' and resid 1652 through 1657 removed outlier: 3.837A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) Processing helix chain 'I' and resid 1658 through 1674 removed outlier: 3.994A pdb=" N HIS I1665 " --> pdb=" O ARG I1661 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.509A 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 1710 through 1712 No H-bonds generated for 'chain 'I' and resid 1710 through 1712' Processing helix chain 'I' and resid 1713 through 1720 Processing helix chain 'I' and resid 1720 through 1732 removed outlier: 3.906A pdb=" N ARG I1725 " --> pdb=" O GLU I1721 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N SER I1726 " --> pdb=" O SER I1722 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER I1732 " --> pdb=" O ARG I1728 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1744 removed outlier: 3.570A pdb=" N ALA I1744 " --> pdb=" O PRO I1740 " (cutoff:3.500A) Processing helix chain 'I' and resid 1803 through 1823 removed outlier: 3.794A 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: 3.529A 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 1965 removed outlier: 4.248A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN I1938 " --> pdb=" O SER I1934 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP I1948 " --> pdb=" O GLU I1944 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU I1950 " --> pdb=" O PHE I1946 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) Processing helix chain 'I' and resid 1966 through 1982 removed outlier: 3.748A pdb=" N ALA I1971 " --> pdb=" O ASP I1967 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA I1978 " --> pdb=" O ARG I1974 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU I1979 " --> pdb=" O SER I1975 " (cutoff:3.500A) Processing helix chain 'I' and resid 1989 through 1994 removed outlier: 3.863A pdb=" N ARG I1993 " --> pdb=" O ALA I1989 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2014 removed outlier: 3.601A pdb=" N ILE I2006 " --> pdb=" O PRO I2002 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASP I2014 " --> pdb=" O LEU I2010 " (cutoff:3.500A) Processing helix chain 'I' and resid 2029 through 2042 removed outlier: 3.546A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) Processing helix chain 'I' and resid 2094 through 2108 removed outlier: 3.639A pdb=" N HIS I2100 " --> pdb=" O GLU I2096 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2129 removed outlier: 3.858A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) Processing helix chain 'I' and resid 2129 through 2137 removed outlier: 3.840A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2165 removed outlier: 3.520A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N CYS I2158 " --> pdb=" O SER I2154 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LEU I2165 " --> pdb=" O GLN I2161 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2186 removed outlier: 3.799A pdb=" N ASN I2176 " --> pdb=" O PRO I2172 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE I2185 " --> pdb=" O SER I2181 " (cutoff:3.500A) Processing helix chain 'I' and resid 2189 through 2194 removed outlier: 3.682A pdb=" N GLN I2193 " --> pdb=" O LYS I2189 " (cutoff:3.500A) Processing helix chain 'I' and resid 2194 through 2201 removed outlier: 4.401A pdb=" N MET I2198 " --> pdb=" O HIS I2194 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG I2199 " --> pdb=" O PRO I2195 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) Processing helix chain 'I' and resid 2202 through 2216 removed outlier: 3.649A pdb=" N MET I2208 " --> pdb=" O HIS I2204 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2228 through 2242 removed outlier: 3.620A pdb=" N ILE I2242 " --> pdb=" O TYR I2238 " (cutoff:3.500A) Processing helix chain 'I' and resid 2245 through 2252 removed outlier: 3.876A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) Processing helix chain 'I' and resid 2253 through 2262 removed outlier: 4.139A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2279 Processing helix chain 'I' and resid 2294 through 2306 removed outlier: 3.767A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2314 removed outlier: 3.506A pdb=" N LEU I2314 " --> 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: 3.673A pdb=" N ALA I2338 " --> pdb=" O LEU I2335 " (cutoff:3.500A) Processing helix chain 'I' and resid 2346 through 2349 Processing helix chain 'I' and resid 2350 through 2358 Processing helix chain 'I' and resid 2360 through 2364 removed outlier: 3.543A pdb=" N CYS I2363 " --> pdb=" O LYS I2360 " (cutoff:3.500A) Processing helix chain 'I' and resid 2375 through 2388 removed outlier: 3.685A pdb=" N ILE I2380 " --> pdb=" O LEU I2376 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU I2381 " --> pdb=" O LEU I2377 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Processing helix chain 'I' and resid 2418 through 2436 removed outlier: 3.526A pdb=" N MET I2423 " --> pdb=" O GLY I2419 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2445 removed outlier: 4.021A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) Processing helix chain 'I' and resid 2449 through 2461 removed outlier: 3.961A pdb=" N ILE I2453 " --> pdb=" O GLU I2449 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER I2459 " --> pdb=" O ALA I2455 " (cutoff:3.500A) Processing helix chain 'I' and resid 2466 through 2471 Processing helix chain 'I' and resid 2495 through 2499 removed outlier: 3.514A pdb=" N UNK I2498 " --> pdb=" O UNK I2495 " (cutoff:3.500A) Processing helix chain 'I' and resid 2502 through 2507 removed outlier: 3.751A 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: 3.836A pdb=" N UNK I2532 " --> pdb=" O UNK I2528 " (cutoff:3.500A) Processing helix chain 'I' and resid 2542 through 2547 removed outlier: 3.790A 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 removed outlier: 3.501A pdb=" N UNK I2578 " --> pdb=" O UNK I2574 " (cutoff:3.500A) Processing helix chain 'I' and resid 2587 through 2602 removed outlier: 3.549A pdb=" N UNK I2597 " --> pdb=" O UNK I2593 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N UNK I2602 " --> pdb=" O UNK I2598 " (cutoff:3.500A) Processing helix chain 'I' and resid 2610 through 2618 removed outlier: 3.542A pdb=" N UNK I2617 " --> pdb=" O UNK I2613 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N UNK I2618 " --> pdb=" O UNK I2614 " (cutoff:3.500A) Processing helix chain 'I' and resid 2626 through 2640 removed outlier: 3.924A pdb=" N UNK I2630 " --> pdb=" O UNK I2626 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N UNK I2631 " --> pdb=" O UNK I2627 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N UNK I2634 " --> pdb=" O UNK I2630 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N UNK I2635 " --> pdb=" O UNK I2631 " (cutoff:3.500A) removed outlier: 3.683A 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 removed outlier: 3.574A pdb=" N UNK I2666 " --> pdb=" O UNK I2662 " (cutoff:3.500A) Processing helix chain 'I' and resid 2667 through 2670 Processing helix chain 'I' and resid 2741 through 2745 removed outlier: 3.745A pdb=" N ASN I2744 " --> pdb=" O GLU I2741 " (cutoff:3.500A) Processing helix chain 'I' and resid 2748 through 2773 removed outlier: 4.231A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N HIS I2763 " --> pdb=" O ALA I2759 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE I2768 " --> pdb=" O GLU I2764 " (cutoff:3.500A) Processing helix chain 'I' and resid 2793 through 2797 removed outlier: 3.666A pdb=" N PHE I2797 " --> pdb=" O TYR I2794 " (cutoff:3.500A) Processing helix chain 'I' and resid 2800 through 2804 removed outlier: 3.505A pdb=" N ILE I2804 " --> pdb=" O ASP I2801 " (cutoff:3.500A) Processing helix chain 'I' and resid 2809 through 2820 removed outlier: 3.921A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2895 removed outlier: 4.211A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU I2876 " --> pdb=" O GLN I2872 " (cutoff:3.500A) removed outlier: 4.008A 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 2932 removed outlier: 3.755A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP I2919 " --> pdb=" O GLU I2915 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU I2926 " --> pdb=" O LYS I2922 " (cutoff:3.500A) Processing helix chain 'I' and resid 2950 through 2966 removed outlier: 4.432A 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 3016 removed outlier: 3.665A pdb=" N UNK I3004 " --> pdb=" O UNK I3000 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N UNK I3006 " --> pdb=" O UNK I3002 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N UNK I3007 " --> pdb=" O UNK I3003 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N UNK I3009 " --> pdb=" O UNK I3005 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N UNK I3010 " --> pdb=" O UNK I3006 " (cutoff:3.500A) removed outlier: 3.549A 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 3041 removed outlier: 4.190A pdb=" N UNK I3032 " --> pdb=" O UNK I3028 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N UNK I3041 " --> pdb=" O UNK I3037 " (cutoff:3.500A) Processing helix chain 'I' and resid 3052 through 3063 removed outlier: 4.264A pdb=" N UNK I3056 " --> pdb=" O UNK I3052 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N UNK I3057 " --> pdb=" O UNK I3053 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N UNK I3061 " --> pdb=" O UNK I3057 " (cutoff:3.500A) removed outlier: 4.226A 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 3162 removed outlier: 4.218A pdb=" N UNK I3154 " --> pdb=" O UNK I3150 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N UNK I3155 " --> pdb=" O UNK I3151 " (cutoff:3.500A) Processing helix chain 'I' and resid 3175 through 3186 removed outlier: 3.700A pdb=" N UNK I3182 " --> pdb=" O UNK I3178 " (cutoff:3.500A) Processing helix chain 'I' and resid 3198 through 3211 Processing helix chain 'I' and resid 3224 through 3230 removed outlier: 3.987A pdb=" N UNK I3228 " --> pdb=" O UNK I3224 " (cutoff:3.500A) Processing helix chain 'I' and resid 3249 through 3254 Processing helix chain 'I' and resid 3271 through 3280 Processing helix chain 'I' and resid 3280 through 3285 removed outlier: 3.918A 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: 3.532A pdb=" N UNK I3321 " --> pdb=" O UNK I3317 " (cutoff:3.500A) Processing helix chain 'I' and resid 3321 through 3331 removed outlier: 3.519A pdb=" N UNK I3330 " --> pdb=" O UNK I3326 " (cutoff:3.500A) Processing helix chain 'I' and resid 3344 through 3349 Processing helix chain 'I' and resid 3361 through 3388 Processing helix chain 'I' and resid 3399 through 3407 removed outlier: 3.862A pdb=" N UNK I3403 " --> pdb=" O UNK I3399 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N UNK I3404 " --> pdb=" O UNK I3400 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N UNK I3405 " --> pdb=" O UNK I3401 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N UNK I3407 " --> pdb=" O UNK I3403 " (cutoff:3.500A) Processing helix chain 'I' and resid 3407 through 3425 removed outlier: 3.708A pdb=" N UNK I3412 " --> pdb=" O UNK I3408 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N UNK I3413 " --> pdb=" O UNK I3409 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N UNK I3416 " --> pdb=" O UNK I3412 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N UNK I3417 " --> pdb=" O UNK I3413 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N UNK I3420 " --> pdb=" O UNK I3416 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N UNK I3425 " --> pdb=" O UNK I3421 " (cutoff:3.500A) Processing helix chain 'I' and resid 3425 through 3431 Processing helix chain 'I' and resid 3437 through 3443 Processing helix chain 'I' and resid 3445 through 3450 Processing helix chain 'I' and resid 3461 through 3466 Processing helix chain 'I' and resid 3518 through 3521 Processing helix chain 'I' and resid 3522 through 3527 Processing helix chain 'I' and resid 3551 through 3560 Processing helix chain 'I' and resid 3574 through 3582 removed outlier: 4.699A pdb=" N UNK I3580 " --> pdb=" O UNK I3576 " (cutoff:3.500A) Processing helix chain 'I' and resid 3589 through 3611 removed outlier: 3.889A pdb=" N UNK I3595 " --> pdb=" O UNK I3591 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N UNK I3600 " --> pdb=" O UNK I3596 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N UNK I3601 " --> pdb=" O UNK I3597 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N UNK I3609 " --> pdb=" O UNK I3605 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N UNK I3610 " --> pdb=" O UNK I3606 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N UNK I3611 " --> pdb=" O UNK I3607 " (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: 3.567A pdb=" N MET I3652 " --> pdb=" O ARG I3648 " (cutoff:3.500A) removed outlier: 3.731A 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: 3.708A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 3.644A 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: 3.680A pdb=" N ALA I3709 " --> pdb=" O PHE I3705 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3738 removed outlier: 3.571A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER I3732 " --> pdb=" O ILE I3728 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3770 removed outlier: 3.583A pdb=" N LYS I3760 " --> pdb=" O LYS I3756 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N TYR I3765 " --> pdb=" O GLN I3761 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N GLN I3766 " --> pdb=" O ARG I3762 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLN I3767 " --> pdb=" O LEU I3763 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N SER I3768 " --> pdb=" O LEU I3764 " (cutoff:3.500A) Processing helix chain 'I' and resid 3771 through 3776 removed outlier: 3.585A pdb=" N ALA I3775 " --> pdb=" O HIS I3771 " (cutoff:3.500A) Processing helix chain 'I' and resid 3791 through 3805 removed outlier: 3.922A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU I3805 " --> pdb=" O GLY I3801 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 removed outlier: 3.563A pdb=" N LYS I3823 " --> pdb=" O TYR I3819 " (cutoff:3.500A) Processing helix chain 'I' and resid 3828 through 3838 removed outlier: 3.528A pdb=" N THR I3838 " --> pdb=" O ALA I3834 " (cutoff:3.500A) Processing helix chain 'I' and resid 3843 through 3854 removed outlier: 3.748A pdb=" N ARG I3849 " --> pdb=" O ASN I3845 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) Processing helix chain 'I' and resid 3855 through 3857 No H-bonds generated for 'chain 'I' and resid 3855 through 3857' Processing helix chain 'I' and resid 3880 through 3892 removed outlier: 3.574A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE I3887 " --> pdb=" O ASP I3883 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3899 through 3905 removed outlier: 3.737A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3938 removed outlier: 3.696A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL I3920 " --> pdb=" O ILE I3916 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG I3925 " --> pdb=" O ASP I3921 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TRP I3935 " --> pdb=" O SER I3931 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3967 removed outlier: 3.543A pdb=" N PHE I3951 " --> pdb=" O GLY I3947 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER I3956 " --> pdb=" O SER I3952 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL I3961 " --> pdb=" O VAL I3957 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3982 removed outlier: 3.502A pdb=" N HIS I3982 " --> pdb=" O GLN I3978 " (cutoff:3.500A) Processing helix chain 'I' and resid 3984 through 4003 removed outlier: 3.560A pdb=" N ALA I3988 " --> pdb=" O ARG I3984 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET I4000 " --> pdb=" O PHE I3996 " (cutoff:3.500A) Processing helix chain 'I' and resid 4004 through 4008 removed outlier: 5.662A pdb=" N SER I4007 " --> pdb=" O ALA I4004 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N SER I4008 " --> pdb=" O GLN I4005 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4004 through 4008' Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.605A pdb=" N GLU I4015 " --> pdb=" O GLU I4011 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU I4019 " --> pdb=" O GLU I4015 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU I4027 " --> pdb=" O MET I4023 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4040 through 4051 removed outlier: 3.730A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N MET I4047 " --> pdb=" O GLN I4043 " (cutoff:3.500A) Processing helix chain 'I' and resid 4051 through 4072 removed outlier: 3.574A pdb=" N GLU I4056 " --> pdb=" O SER I4052 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N PHE I4062 " --> pdb=" O ILE I4058 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU I4066 " --> pdb=" O PHE I4062 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS I4067 " --> pdb=" O ASP I4063 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4090 through 4096 Processing helix chain 'I' and resid 4104 through 4115 Processing helix chain 'I' and resid 4124 through 4154 removed outlier: 3.832A pdb=" N ASN I4130 " --> pdb=" O GLU I4126 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE I4132 " --> pdb=" O PHE I4128 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLN I4133 " --> pdb=" O ALA I4129 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLU I4134 " --> pdb=" O ASN I4130 " (cutoff:3.500A) Proline residue: I4135 - end of helix removed outlier: 4.924A pdb=" N ASP I4138 " --> pdb=" O GLU I4134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ILE I4139 " --> pdb=" O PRO I4135 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN I4142 " --> pdb=" O ASP I4138 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER I4151 " --> pdb=" O LEU I4147 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU I4152 " --> pdb=" O THR I4148 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4167 removed outlier: 4.283A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLU I4165 " --> pdb=" O ARG I4161 " (cutoff:3.500A) Processing helix chain 'I' and resid 4167 through 4175 removed outlier: 3.516A 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 4224 removed outlier: 4.084A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) Processing helix chain 'I' and resid 4228 through 4249 removed outlier: 3.527A pdb=" N ASP I4240 " --> pdb=" O SER I4236 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE I4242 " --> pdb=" O CYS I4238 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU I4244 " --> pdb=" O ASP I4240 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA I4249 " --> pdb=" O MET I4245 " (cutoff:3.500A) Processing helix chain 'I' and resid 4542 through 4556 removed outlier: 3.502A pdb=" N VAL I4546 " --> pdb=" O GLY I4542 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) Processing helix chain 'I' and resid 4558 through 4576 removed outlier: 3.629A pdb=" N LEU I4562 " --> pdb=" O ASN I4558 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA I4570 " --> pdb=" O ALA I4566 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) Processing helix chain 'I' and resid 4641 through 4665 removed outlier: 3.624A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) Processing helix chain 'I' and resid 4667 through 4683 removed outlier: 3.508A pdb=" N LYS I4675 " --> pdb=" O PHE I4671 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLU I4676 " --> pdb=" O LYS I4672 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4702 removed outlier: 3.771A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) Processing helix chain 'I' and resid 4703 through 4705 No H-bonds generated for 'chain 'I' and resid 4703 through 4705' Processing helix chain 'I' and resid 4710 through 4714 removed outlier: 3.789A pdb=" N SER I4713 " --> pdb=" O SER I4710 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ASN I4714 " --> pdb=" O PHE I4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4710 through 4714' Processing helix chain 'I' and resid 4719 through 4728 removed outlier: 3.609A pdb=" N LYS I4723 " --> pdb=" O PHE I4719 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 3.535A 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 4772 through 4785 Processing helix chain 'I' and resid 4786 through 4802 removed outlier: 3.569A pdb=" N LEU I4790 " --> pdb=" O ASP I4786 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) Processing helix chain 'I' and resid 4810 through 4816 removed outlier: 4.134A pdb=" N LEU I4814 " --> pdb=" O ALA I4810 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.864A 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: 3.569A pdb=" N ARG I4824 " --> pdb=" O VAL I4820 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR I4825 " --> pdb=" O LYS I4821 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE I4826 " --> pdb=" O THR I4822 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER I4829 " --> pdb=" O THR I4825 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ASN I4833 " --> pdb=" O SER I4829 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 4.111A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N THR I4840 " --> pdb=" O GLN I4836 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY I4842 " --> pdb=" O VAL I4838 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL I4846 " --> pdb=" O GLY I4842 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL I4847 " --> pdb=" O LEU I4843 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL I4848 " --> pdb=" O LEU I4844 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ALA I4855 " --> pdb=" O TYR I4851 " (cutoff:3.500A) Processing helix chain 'I' and resid 4859 through 4863 removed outlier: 3.581A pdb=" N PHE I4862 " --> pdb=" O PHE I4859 " (cutoff:3.500A) removed outlier: 3.931A 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 4879 through 4894 removed outlier: 3.818A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLY I4894 " --> pdb=" O GLY I4890 " (cutoff:3.500A) Processing helix chain 'I' and resid 4896 through 4900 removed outlier: 3.787A pdb=" N ASP I4899 " --> pdb=" O GLY I4896 " (cutoff:3.500A) Processing helix chain 'I' and resid 4909 through 4925 removed outlier: 3.570A pdb=" N VAL I4915 " --> pdb=" O LEU I4911 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE I4918 " --> pdb=" O VAL I4914 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL I4924 " --> pdb=" O PHE I4920 " (cutoff:3.500A) Processing helix chain 'I' and resid 4926 through 4957 removed outlier: 3.672A pdb=" N ALA I4930 " --> pdb=" O VAL I4926 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE I4937 " --> pdb=" O GLN I4933 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N PHE I4940 " --> pdb=" O ILE I4936 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY I4941 " --> pdb=" O ILE I4937 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL I4950 " --> pdb=" O GLN I4946 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET I4954 " --> pdb=" O VAL I4950 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYS I4957 " --> pdb=" O ASP I4953 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4969 removed outlier: 4.264A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) Processing helix chain 'I' and resid 4973 through 4981 Processing helix chain 'I' and resid 4986 through 4997 Processing helix chain 'I' and resid 5006 through 5017 removed outlier: 3.530A pdb=" N LYS I5012 " --> pdb=" O SER I5008 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N MET I5013 " --> pdb=" O TYR I5009 " (cutoff:3.500A) Processing helix chain 'I' and resid 5032 through 5037 removed outlier: 3.699A pdb=" N LEU I5036 " --> pdb=" O TYR I5032 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 83 Processing helix chain 'G' and resid 251 through 255 Processing helix chain 'G' and resid 364 through 369 Processing helix chain 'G' and resid 396 through 419 removed outlier: 3.524A pdb=" N ALA G 401 " --> pdb=" O GLU G 397 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG G 402 " --> pdb=" O SER G 398 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N PHE G 414 " --> pdb=" O LEU G 410 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU G 418 " --> pdb=" O PHE G 414 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASP G 419 " --> pdb=" O ILE G 415 " (cutoff:3.500A) Processing helix chain 'G' and resid 438 through 452 removed outlier: 3.760A pdb=" N SER G 444 " --> pdb=" O ALA G 440 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASP G 447 " --> pdb=" O LEU G 443 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 481 removed outlier: 3.587A pdb=" N ARG G 469 " --> pdb=" O GLN G 465 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) Processing helix chain 'G' and resid 484 through 494 removed outlier: 3.521A pdb=" N CYS G 490 " --> pdb=" O LEU G 486 " (cutoff:3.500A) Processing helix chain 'G' and resid 514 through 529 removed outlier: 3.622A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL G 519 " --> pdb=" O TRP G 515 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN G 520 " --> pdb=" O LYS G 516 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER G 528 " --> pdb=" O GLU G 524 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) Processing helix chain 'G' and resid 536 through 542 removed outlier: 3.597A pdb=" N LEU G 539 " --> pdb=" O ASN G 536 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N SER G 541 " --> pdb=" O ALA G 538 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR G 542 " --> pdb=" O LEU G 539 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.707A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 559 through 571 removed outlier: 3.737A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N VAL G 567 " --> pdb=" O VAL G 563 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU G 568 " --> pdb=" O LEU G 564 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N GLU G 570 " --> pdb=" O CYS G 566 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N SER G 571 " --> pdb=" O VAL G 567 " (cutoff:3.500A) Processing helix chain 'G' and resid 573 through 578 removed outlier: 4.216A pdb=" N ILE G 578 " --> pdb=" O LEU G 575 " (cutoff:3.500A) Processing helix chain 'G' and resid 580 through 594 removed outlier: 3.572A pdb=" N LYS G 584 " --> pdb=" O GLU G 580 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER G 585 " --> pdb=" O ASN G 581 " (cutoff:3.500A) Processing helix chain 'G' and resid 596 through 608 removed outlier: 3.819A pdb=" N LEU G 600 " --> pdb=" O ASN G 596 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.268A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 890 removed outlier: 3.784A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE G 878 " --> pdb=" O LEU G 874 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN G 889 " --> pdb=" O THR G 885 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 932 removed outlier: 3.777A pdb=" N GLN G 923 " --> pdb=" O ASN G 919 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU G 929 " --> pdb=" O SER G 925 " (cutoff:3.500A) Processing helix chain 'G' and resid 980 through 1001 removed outlier: 3.859A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA G 989 " --> pdb=" O VAL G 985 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL G 995 " --> pdb=" O ASN G 991 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TRP G 996 " --> pdb=" O GLY G 992 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1041 removed outlier: 3.831A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) Processing helix chain 'G' and resid 1042 through 1049 removed outlier: 4.020A pdb=" N LEU G1046 " --> pdb=" O ALA G1042 " (cutoff:3.500A) Processing helix chain 'G' and resid 1078 through 1082 removed outlier: 3.598A pdb=" N THR G1082 " --> pdb=" O LYS G1079 " (cutoff:3.500A) Processing helix chain 'G' and resid 1575 through 1579 removed outlier: 3.731A pdb=" N MET G1579 " --> pdb=" O SER G1576 " (cutoff:3.500A) Processing helix chain 'G' and resid 1652 through 1657 removed outlier: 3.838A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) Processing helix chain 'G' and resid 1658 through 1674 removed outlier: 3.993A pdb=" N HIS G1665 " --> pdb=" O ARG G1661 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.509A 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 1710 through 1712 No H-bonds generated for 'chain 'G' and resid 1710 through 1712' Processing helix chain 'G' and resid 1713 through 1720 Processing helix chain 'G' and resid 1720 through 1732 removed outlier: 3.906A pdb=" N ARG G1725 " --> pdb=" O GLU G1721 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N SER G1726 " --> pdb=" O SER G1722 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER G1732 " --> pdb=" O ARG G1728 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1744 removed outlier: 3.571A pdb=" N ALA G1744 " --> pdb=" O PRO G1740 " (cutoff:3.500A) Processing helix chain 'G' and resid 1803 through 1823 removed outlier: 3.794A 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: 3.529A 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 1965 removed outlier: 4.249A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLN G1938 " --> pdb=" O SER G1934 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP G1948 " --> pdb=" O GLU G1944 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU G1950 " --> pdb=" O PHE G1946 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) Processing helix chain 'G' and resid 1966 through 1982 removed outlier: 3.748A pdb=" N ALA G1971 " --> pdb=" O ASP G1967 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ALA G1978 " --> pdb=" O ARG G1974 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU G1979 " --> pdb=" O SER G1975 " (cutoff:3.500A) Processing helix chain 'G' and resid 1989 through 1994 removed outlier: 3.864A pdb=" N ARG G1993 " --> pdb=" O ALA G1989 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2014 removed outlier: 3.601A pdb=" N ILE G2006 " --> pdb=" O PRO G2002 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASP G2014 " --> pdb=" O LEU G2010 " (cutoff:3.500A) Processing helix chain 'G' and resid 2029 through 2042 removed outlier: 3.547A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) Processing helix chain 'G' and resid 2094 through 2108 removed outlier: 3.638A pdb=" N HIS G2100 " --> pdb=" O GLU G2096 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2129 removed outlier: 3.858A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) Processing helix chain 'G' and resid 2129 through 2137 removed outlier: 3.840A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2165 removed outlier: 3.520A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYS G2158 " --> pdb=" O SER G2154 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N LEU G2165 " --> pdb=" O GLN G2161 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2186 removed outlier: 3.799A pdb=" N ASN G2176 " --> pdb=" O PRO G2172 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE G2185 " --> pdb=" O SER G2181 " (cutoff:3.500A) Processing helix chain 'G' and resid 2189 through 2194 removed outlier: 3.682A pdb=" N GLN G2193 " --> pdb=" O LYS G2189 " (cutoff:3.500A) Processing helix chain 'G' and resid 2194 through 2201 removed outlier: 4.401A pdb=" N MET G2198 " --> pdb=" O HIS G2194 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ARG G2199 " --> pdb=" O PRO G2195 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) Processing helix chain 'G' and resid 2202 through 2216 removed outlier: 3.648A pdb=" N MET G2208 " --> pdb=" O HIS G2204 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2228 through 2242 removed outlier: 3.621A pdb=" N ILE G2242 " --> pdb=" O TYR G2238 " (cutoff:3.500A) Processing helix chain 'G' and resid 2245 through 2252 removed outlier: 3.877A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) Processing helix chain 'G' and resid 2253 through 2262 removed outlier: 4.141A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2279 Processing helix chain 'G' and resid 2294 through 2306 removed outlier: 3.766A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2314 removed outlier: 3.506A pdb=" N LEU G2314 " --> 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: 3.673A pdb=" N ALA G2338 " --> pdb=" O LEU G2335 " (cutoff:3.500A) Processing helix chain 'G' and resid 2346 through 2349 Processing helix chain 'G' and resid 2350 through 2358 Processing helix chain 'G' and resid 2360 through 2364 removed outlier: 3.544A pdb=" N CYS G2363 " --> pdb=" O LYS G2360 " (cutoff:3.500A) Processing helix chain 'G' and resid 2375 through 2388 removed outlier: 3.686A pdb=" N ILE G2380 " --> pdb=" O LEU G2376 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU G2381 " --> pdb=" O LEU G2377 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Processing helix chain 'G' and resid 2418 through 2436 removed outlier: 3.527A pdb=" N MET G2423 " --> pdb=" O GLY G2419 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2445 removed outlier: 4.021A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) Processing helix chain 'G' and resid 2449 through 2461 removed outlier: 3.960A pdb=" N ILE G2453 " --> pdb=" O GLU G2449 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER G2459 " --> pdb=" O ALA G2455 " (cutoff:3.500A) Processing helix chain 'G' and resid 2466 through 2471 Processing helix chain 'G' and resid 2495 through 2499 removed outlier: 3.555A pdb=" N UNK G2498 " --> pdb=" O UNK G2495 " (cutoff:3.500A) Processing helix chain 'G' and resid 2502 through 2507 removed outlier: 3.768A pdb=" N UNK G2506 " --> pdb=" O UNK G2502 " (cutoff:3.500A) Processing helix chain 'G' and resid 2516 through 2525 removed outlier: 4.222A pdb=" N UNK G2523 " --> pdb=" O UNK G2519 " (cutoff:3.500A) Processing helix chain 'G' and resid 2525 through 2532 removed outlier: 3.834A pdb=" N UNK G2532 " --> pdb=" O UNK G2528 " (cutoff:3.500A) Processing helix chain 'G' and resid 2542 through 2547 removed outlier: 3.797A 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 removed outlier: 3.501A pdb=" N UNK G2578 " --> pdb=" O UNK G2574 " (cutoff:3.500A) Processing helix chain 'G' and resid 2587 through 2602 removed outlier: 3.554A pdb=" N UNK G2597 " --> pdb=" O UNK G2593 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N UNK G2602 " --> pdb=" O UNK G2598 " (cutoff:3.500A) Processing helix chain 'G' and resid 2610 through 2618 removed outlier: 3.541A pdb=" N UNK G2617 " --> pdb=" O UNK G2613 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N UNK G2618 " --> pdb=" O UNK G2614 " (cutoff:3.500A) Processing helix chain 'G' and resid 2626 through 2640 removed outlier: 3.918A pdb=" N UNK G2630 " --> pdb=" O UNK G2626 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N UNK G2631 " --> pdb=" O UNK G2627 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N UNK G2634 " --> pdb=" O UNK G2630 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N UNK G2635 " --> pdb=" O UNK G2631 " (cutoff:3.500A) removed outlier: 3.675A 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 removed outlier: 3.568A pdb=" N UNK G2666 " --> pdb=" O UNK G2662 " (cutoff:3.500A) Processing helix chain 'G' and resid 2667 through 2670 Processing helix chain 'G' and resid 2741 through 2745 removed outlier: 3.746A pdb=" N ASN G2744 " --> pdb=" O GLU G2741 " (cutoff:3.500A) Processing helix chain 'G' and resid 2748 through 2773 removed outlier: 4.232A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N HIS G2763 " --> pdb=" O ALA G2759 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE G2768 " --> pdb=" O GLU G2764 " (cutoff:3.500A) Processing helix chain 'G' and resid 2793 through 2797 removed outlier: 3.666A pdb=" N PHE G2797 " --> pdb=" O TYR G2794 " (cutoff:3.500A) Processing helix chain 'G' and resid 2800 through 2804 removed outlier: 3.505A pdb=" N ILE G2804 " --> pdb=" O ASP G2801 " (cutoff:3.500A) Processing helix chain 'G' and resid 2809 through 2820 removed outlier: 3.921A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2895 removed outlier: 4.212A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU G2876 " --> pdb=" O GLN G2872 " (cutoff:3.500A) removed outlier: 4.008A 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 2932 removed outlier: 3.755A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ASP G2919 " --> pdb=" O GLU G2915 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU G2926 " --> pdb=" O LYS G2922 " (cutoff:3.500A) Processing helix chain 'G' and resid 2950 through 2966 removed outlier: 4.436A 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 3016 removed outlier: 3.663A pdb=" N UNK G3004 " --> pdb=" O UNK G3000 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N UNK G3006 " --> pdb=" O UNK G3002 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N UNK G3007 " --> pdb=" O UNK G3003 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N UNK G3009 " --> pdb=" O UNK G3005 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N UNK G3010 " --> pdb=" O UNK G3006 " (cutoff:3.500A) removed outlier: 3.562A 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 3041 removed outlier: 4.178A pdb=" N UNK G3032 " --> pdb=" O UNK G3028 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N UNK G3041 " --> pdb=" O UNK G3037 " (cutoff:3.500A) Processing helix chain 'G' and resid 3052 through 3063 removed outlier: 4.262A pdb=" N UNK G3056 " --> pdb=" O UNK G3052 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N UNK G3057 " --> pdb=" O UNK G3053 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N UNK G3061 " --> pdb=" O UNK G3057 " (cutoff:3.500A) removed outlier: 4.212A 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 3162 removed outlier: 4.232A pdb=" N UNK G3154 " --> pdb=" O UNK G3150 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N UNK G3155 " --> pdb=" O UNK G3151 " (cutoff:3.500A) Processing helix chain 'G' and resid 3175 through 3186 removed outlier: 3.692A pdb=" N UNK G3182 " --> pdb=" O UNK G3178 " (cutoff:3.500A) Processing helix chain 'G' and resid 3198 through 3211 Processing helix chain 'G' and resid 3224 through 3230 removed outlier: 3.985A pdb=" N UNK G3228 " --> pdb=" O UNK G3224 " (cutoff:3.500A) Processing helix chain 'G' and resid 3249 through 3254 Processing helix chain 'G' and resid 3271 through 3280 Processing helix chain 'G' and resid 3280 through 3285 removed outlier: 3.915A pdb=" N UNK G3284 " --> pdb=" O UNK G3280 " (cutoff:3.500A) 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: 3.523A pdb=" N UNK G3321 " --> pdb=" O UNK G3317 " (cutoff:3.500A) Processing helix chain 'G' and resid 3321 through 3331 removed outlier: 3.513A pdb=" N UNK G3330 " --> pdb=" O UNK G3326 " (cutoff:3.500A) Processing helix chain 'G' and resid 3344 through 3349 Processing helix chain 'G' and resid 3361 through 3388 Processing helix chain 'G' and resid 3399 through 3407 removed outlier: 3.864A pdb=" N UNK G3403 " --> pdb=" O UNK G3399 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N UNK G3404 " --> pdb=" O UNK G3400 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N UNK G3405 " --> pdb=" O UNK G3401 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N UNK G3407 " --> pdb=" O UNK G3403 " (cutoff:3.500A) Processing helix chain 'G' and resid 3407 through 3425 removed outlier: 3.707A pdb=" N UNK G3412 " --> pdb=" O UNK G3408 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N UNK G3413 " --> pdb=" O UNK G3409 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N UNK G3416 " --> pdb=" O UNK G3412 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N UNK G3417 " --> pdb=" O UNK G3413 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N UNK G3420 " --> pdb=" O UNK G3416 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N UNK G3425 " --> pdb=" O UNK G3421 " (cutoff:3.500A) Processing helix chain 'G' and resid 3425 through 3431 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 removed outlier: 3.524A pdb=" N UNK G3460 " --> pdb=" O UNK G3457 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3457 through 3460' Processing helix chain 'G' and resid 3461 through 3466 Processing helix chain 'G' and resid 3518 through 3521 Processing helix chain 'G' and resid 3522 through 3527 Processing helix chain 'G' and resid 3551 through 3560 Processing helix chain 'G' and resid 3574 through 3582 removed outlier: 4.701A pdb=" N UNK G3580 " --> pdb=" O UNK G3576 " (cutoff:3.500A) Processing helix chain 'G' and resid 3589 through 3608 removed outlier: 3.899A pdb=" N UNK G3595 " --> pdb=" O UNK G3591 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N UNK G3600 " --> pdb=" O UNK G3596 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N UNK G3601 " --> pdb=" O UNK G3597 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3656 removed outlier: 3.545A pdb=" N ASN G3651 " --> pdb=" O HIS G3647 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N MET G3652 " --> pdb=" O ARG G3648 " (cutoff:3.500A) removed outlier: 3.731A 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: 3.708A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 3.644A 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: 3.680A pdb=" N ALA G3709 " --> pdb=" O PHE G3705 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3738 removed outlier: 3.570A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER G3732 " --> pdb=" O ILE G3728 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3770 removed outlier: 3.584A pdb=" N LYS G3760 " --> pdb=" O LYS G3756 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR G3765 " --> pdb=" O GLN G3761 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLN G3766 " --> pdb=" O ARG G3762 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N GLN G3767 " --> pdb=" O LEU G3763 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N SER G3768 " --> pdb=" O LEU G3764 " (cutoff:3.500A) Processing helix chain 'G' and resid 3771 through 3776 removed outlier: 3.585A pdb=" N ALA G3775 " --> pdb=" O HIS G3771 " (cutoff:3.500A) Processing helix chain 'G' and resid 3791 through 3805 removed outlier: 3.921A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU G3805 " --> pdb=" O GLY G3801 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 removed outlier: 3.564A pdb=" N LYS G3823 " --> pdb=" O TYR G3819 " (cutoff:3.500A) Processing helix chain 'G' and resid 3828 through 3838 removed outlier: 3.529A pdb=" N THR G3838 " --> pdb=" O ALA G3834 " (cutoff:3.500A) Processing helix chain 'G' and resid 3843 through 3854 removed outlier: 3.748A pdb=" N ARG G3849 " --> pdb=" O ASN G3845 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) Processing helix chain 'G' and resid 3855 through 3857 No H-bonds generated for 'chain 'G' and resid 3855 through 3857' Processing helix chain 'G' and resid 3880 through 3892 removed outlier: 3.574A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N PHE G3887 " --> pdb=" O ASP G3883 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3899 through 3905 removed outlier: 3.736A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3938 removed outlier: 3.695A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VAL G3920 " --> pdb=" O ILE G3916 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG G3925 " --> pdb=" O ASP G3921 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N TRP G3935 " --> pdb=" O SER G3931 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3967 removed outlier: 3.543A pdb=" N PHE G3951 " --> pdb=" O GLY G3947 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER G3956 " --> pdb=" O SER G3952 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N VAL G3961 " --> pdb=" O VAL G3957 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3982 removed outlier: 3.502A pdb=" N HIS G3982 " --> pdb=" O GLN G3978 " (cutoff:3.500A) Processing helix chain 'G' and resid 3984 through 4003 removed outlier: 3.561A pdb=" N ALA G3988 " --> pdb=" O ARG G3984 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N MET G4000 " --> pdb=" O PHE G3996 " (cutoff:3.500A) Processing helix chain 'G' and resid 4004 through 4008 removed outlier: 5.662A pdb=" N SER G4007 " --> pdb=" O ALA G4004 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N SER G4008 " --> pdb=" O GLN G4005 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4004 through 4008' Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.605A pdb=" N GLU G4015 " --> pdb=" O GLU G4011 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU G4019 " --> pdb=" O GLU G4015 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU G4027 " --> pdb=" O MET G4023 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4040 through 4051 removed outlier: 3.730A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET G4047 " --> pdb=" O GLN G4043 " (cutoff:3.500A) Processing helix chain 'G' and resid 4051 through 4072 removed outlier: 3.573A pdb=" N GLU G4056 " --> pdb=" O SER G4052 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE G4062 " --> pdb=" O ILE G4058 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU G4066 " --> pdb=" O PHE G4062 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS G4067 " --> pdb=" O ASP G4063 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4090 through 4096 Processing helix chain 'G' and resid 4104 through 4115 Processing helix chain 'G' and resid 4124 through 4154 removed outlier: 3.832A pdb=" N ASN G4130 " --> pdb=" O GLU G4126 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE G4132 " --> pdb=" O PHE G4128 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN G4133 " --> pdb=" O ALA G4129 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N GLU G4134 " --> pdb=" O ASN G4130 " (cutoff:3.500A) Proline residue: G4135 - end of helix removed outlier: 4.923A pdb=" N ASP G4138 " --> pdb=" O GLU G4134 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ILE G4139 " --> pdb=" O PRO G4135 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASN G4142 " --> pdb=" O ASP G4138 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER G4151 " --> pdb=" O LEU G4147 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLU G4152 " --> pdb=" O THR G4148 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4167 removed outlier: 4.283A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU G4165 " --> pdb=" O ARG G4161 " (cutoff:3.500A) Processing helix chain 'G' and resid 4167 through 4175 removed outlier: 3.516A 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 4224 removed outlier: 4.085A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) Processing helix chain 'G' and resid 4228 through 4249 removed outlier: 3.527A pdb=" N ASP G4240 " --> pdb=" O SER G4236 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE G4242 " --> pdb=" O CYS G4238 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU G4244 " --> pdb=" O ASP G4240 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA G4249 " --> pdb=" O MET G4245 " (cutoff:3.500A) Processing helix chain 'G' and resid 4542 through 4556 removed outlier: 3.501A pdb=" N VAL G4546 " --> pdb=" O GLY G4542 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) Processing helix chain 'G' and resid 4558 through 4576 removed outlier: 3.628A pdb=" N LEU G4562 " --> pdb=" O ASN G4558 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA G4570 " --> pdb=" O ALA G4566 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) Processing helix chain 'G' and resid 4641 through 4665 removed outlier: 3.623A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) Processing helix chain 'G' and resid 4667 through 4683 removed outlier: 3.509A pdb=" N LYS G4675 " --> pdb=" O PHE G4671 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU G4676 " --> pdb=" O LYS G4672 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4702 removed outlier: 3.771A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP G4702 " --> pdb=" O LYS G4698 " (cutoff:3.500A) Processing helix chain 'G' and resid 4703 through 4705 No H-bonds generated for 'chain 'G' and resid 4703 through 4705' Processing helix chain 'G' and resid 4710 through 4714 removed outlier: 3.789A pdb=" N SER G4713 " --> pdb=" O SER G4710 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N ASN G4714 " --> pdb=" O PHE G4711 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4710 through 4714' Processing helix chain 'G' and resid 4719 through 4728 removed outlier: 3.609A pdb=" N LYS G4723 " --> pdb=" O PHE G4719 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 3.536A 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 4772 through 4785 Processing helix chain 'G' and resid 4786 through 4802 removed outlier: 3.570A pdb=" N LEU G4790 " --> pdb=" O ASP G4786 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) Processing helix chain 'G' and resid 4810 through 4816 removed outlier: 4.135A pdb=" N LEU G4814 " --> pdb=" O ALA G4810 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.863A 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: 3.567A pdb=" N ARG G4824 " --> pdb=" O VAL G4820 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N THR G4825 " --> pdb=" O LYS G4821 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE G4826 " --> pdb=" O THR G4822 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N SER G4829 " --> pdb=" O THR G4825 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ASN G4833 " --> pdb=" O SER G4829 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 4.110A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR G4840 " --> pdb=" O GLN G4836 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY G4842 " --> pdb=" O VAL G4838 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL G4846 " --> pdb=" O GLY G4842 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL G4847 " --> pdb=" O LEU G4843 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL G4848 " --> pdb=" O LEU G4844 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ALA G4855 " --> pdb=" O TYR G4851 " (cutoff:3.500A) Processing helix chain 'G' and resid 4859 through 4863 removed outlier: 3.582A pdb=" N PHE G4862 " --> pdb=" O PHE G4859 " (cutoff:3.500A) removed outlier: 3.931A 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 4879 through 4894 removed outlier: 3.818A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N GLY G4894 " --> pdb=" O GLY G4890 " (cutoff:3.500A) Processing helix chain 'G' and resid 4896 through 4900 removed outlier: 3.788A pdb=" N ASP G4899 " --> pdb=" O GLY G4896 " (cutoff:3.500A) Processing helix chain 'G' and resid 4909 through 4925 removed outlier: 3.570A pdb=" N VAL G4915 " --> pdb=" O LEU G4911 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE G4918 " --> pdb=" O VAL G4914 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N VAL G4924 " --> pdb=" O PHE G4920 " (cutoff:3.500A) Processing helix chain 'G' and resid 4926 through 4957 removed outlier: 3.672A pdb=" N ALA G4930 " --> pdb=" O VAL G4926 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE G4937 " --> pdb=" O GLN G4933 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N PHE G4940 " --> pdb=" O ILE G4936 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY G4941 " --> pdb=" O ILE G4937 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL G4950 " --> pdb=" O GLN G4946 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N MET G4954 " --> pdb=" O VAL G4950 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYS G4957 " --> pdb=" O ASP G4953 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4969 removed outlier: 4.264A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) Processing helix chain 'G' and resid 4973 through 4981 Processing helix chain 'G' and resid 4986 through 4997 Processing helix chain 'G' and resid 5006 through 5017 removed outlier: 3.531A pdb=" N LYS G5012 " --> pdb=" O SER G5008 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N MET G5013 " --> pdb=" O TYR G5009 " (cutoff:3.500A) Processing helix chain 'G' and resid 5032 through 5037 removed outlier: 3.700A pdb=" N LEU G5036 " --> pdb=" O TYR G5032 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'F' and resid 22 through 23 Processing sheet with id=AA2, first strand: chain 'F' and resid 27 through 30 removed outlier: 3.753A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 22 through 23 Processing sheet with id=AA4, first strand: chain 'A' and resid 27 through 30 removed outlier: 3.752A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 22 through 23 Processing sheet with id=AA6, first strand: chain 'H' and resid 27 through 30 removed outlier: 3.751A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'J' and resid 22 through 23 Processing sheet with id=AA8, first strand: chain 'J' and resid 27 through 30 removed outlier: 3.752A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 19 through 20 removed outlier: 5.256A pdb=" N LEU B 69 " --> pdb=" O ARG B 110 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ARG B 110 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN B 71 " --> pdb=" O LEU B 108 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 23 through 25 removed outlier: 3.561A pdb=" N ALA B 38 " --> pdb=" O PHE B 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 119 through 120 removed outlier: 3.616A pdb=" N GLY B 136 " --> pdb=" O SER B 119 " (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: 3.507A 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 Processing sheet with id=AB6, first strand: chain 'B' and resid 290 through 292 removed outlier: 3.505A pdb=" N VAL B 300 " --> pdb=" O ALA B 292 " (cutoff:3.500A) 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 356 through 359 Processing sheet with id=AB9, first strand: chain 'B' and resid 634 through 639 removed outlier: 4.032A pdb=" N GLN B 634 " --> pdb=" O HIS B1640 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN B 636 " --> pdb=" O ALA B1638 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA B1638 " --> pdb=" O ASN B 636 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG B1646 " --> pdb=" O ILE B1641 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 713 through 714 removed outlier: 4.190A pdb=" N VAL B 781 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE B 644 " --> pdb=" O VAL B 781 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE B 783 " --> pdb=" O THR B 642 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N THR B 642 " --> pdb=" O PHE B 783 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 661 through 668 removed outlier: 3.545A pdb=" N CYS B 746 " --> pdb=" O PHE B 664 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL B 666 " --> pdb=" O VAL B 744 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL B 744 " --> pdb=" O VAL B 666 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N PHE B 757 " --> pdb=" O GLY B 766 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N GLY B 766 " --> pdb=" O PHE B 757 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N ILE B 759 " --> pdb=" O VAL B 764 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N VAL B 764 " --> pdb=" O ILE B 759 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 789 through 790 Processing sheet with id=AC4, first strand: chain 'B' and resid 839 through 840 removed outlier: 3.527A pdb=" N LEU B 839 " --> pdb=" O GLY B1200 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 892 through 893 removed outlier: 6.373A pdb=" N THR B 892 " --> pdb=" O HIS B 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'B' and resid 938 through 941 Processing sheet with id=AC7, first strand: chain 'B' and resid 1136 through 1138 removed outlier: 3.576A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE B1124 " --> pdb=" O VAL B1102 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL B1102 " --> pdb=" O PHE B1124 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 1167 through 1168 removed outlier: 4.218A pdb=" N ASP B1147 " --> pdb=" O ALA B1094 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE B1153 " --> pdb=" O TRP B1088 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU B1091 " --> pdb=" O ASN B1203 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 1255 through 1259 removed outlier: 3.873A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 1459 through 1461 removed outlier: 4.254A pdb=" N UNK B1287 " --> pdb=" O UNK B1460 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 1293 through 1294 Processing sheet with id=AD3, first strand: chain 'B' and resid 1515 through 1516 Processing sheet with id=AD4, first strand: chain 'B' and resid 1734 through 1736 Processing sheet with id=AD5, first strand: chain 'B' and resid 4178 through 4184 Processing sheet with id=AD6, first strand: chain 'B' and resid 4580 through 4583 Processing sheet with id=AD7, first strand: chain 'E' and resid 19 through 20 removed outlier: 5.255A pdb=" N LEU E 69 " --> pdb=" O ARG E 110 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N ARG E 110 " --> pdb=" O LEU E 69 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN E 71 " --> pdb=" O LEU E 108 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 23 through 25 removed outlier: 3.561A pdb=" N ALA E 38 " --> pdb=" O PHE E 48 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 119 through 120 removed outlier: 3.615A pdb=" N GLY E 136 " --> pdb=" O SER E 119 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 181 through 184 Processing sheet with id=AE2, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.507A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 230 through 233 Processing sheet with id=AE4, first strand: chain 'E' and resid 290 through 292 removed outlier: 3.505A pdb=" N VAL E 300 " --> pdb=" O ALA E 292 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 314 through 317 Processing sheet with id=AE6, first strand: chain 'E' and resid 356 through 359 Processing sheet with id=AE7, first strand: chain 'E' and resid 634 through 639 removed outlier: 4.032A pdb=" N GLN E 634 " --> pdb=" O HIS E1640 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN E 636 " --> pdb=" O ALA E1638 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA E1638 " --> pdb=" O ASN E 636 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG E1646 " --> pdb=" O ILE E1641 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 713 through 714 removed outlier: 4.190A pdb=" N VAL E 781 " --> pdb=" O ILE E 644 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE E 644 " --> pdb=" O VAL E 781 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE E 783 " --> pdb=" O THR E 642 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR E 642 " --> pdb=" O PHE E 783 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'E' and resid 661 through 668 removed outlier: 3.544A pdb=" N CYS E 746 " --> pdb=" O PHE E 664 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL E 666 " --> pdb=" O VAL E 744 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL E 744 " --> pdb=" O VAL E 666 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N PHE E 757 " --> pdb=" O GLY E 766 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLY E 766 " --> pdb=" O PHE E 757 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N ILE E 759 " --> pdb=" O VAL E 764 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N VAL E 764 " --> pdb=" O ILE E 759 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 789 through 790 Processing sheet with id=AF2, first strand: chain 'E' and resid 839 through 840 removed outlier: 3.527A pdb=" N LEU E 839 " --> pdb=" O GLY E1200 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 892 through 893 removed outlier: 6.374A pdb=" N THR E 892 " --> pdb=" O HIS E 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'E' and resid 938 through 941 Processing sheet with id=AF5, first strand: chain 'E' and resid 1136 through 1138 removed outlier: 3.575A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE E1124 " --> pdb=" O VAL E1102 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL E1102 " --> pdb=" O PHE E1124 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 1167 through 1168 removed outlier: 4.219A pdb=" N ASP E1147 " --> pdb=" O ALA E1094 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE E1153 " --> pdb=" O TRP E1088 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU E1091 " --> pdb=" O ASN E1203 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 1255 through 1259 removed outlier: 3.874A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 1459 through 1461 removed outlier: 4.271A pdb=" N UNK E1287 " --> pdb=" O UNK E1460 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 1293 through 1294 Processing sheet with id=AG1, first strand: chain 'E' and resid 1515 through 1516 Processing sheet with id=AG2, first strand: chain 'E' and resid 1734 through 1736 Processing sheet with id=AG3, first strand: chain 'E' and resid 4178 through 4184 Processing sheet with id=AG4, first strand: chain 'E' and resid 4580 through 4583 Processing sheet with id=AG5, first strand: chain 'I' and resid 19 through 20 removed outlier: 5.256A pdb=" N LEU I 69 " --> pdb=" O ARG I 110 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ARG I 110 " --> pdb=" O LEU I 69 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN I 71 " --> pdb=" O LEU I 108 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'I' and resid 23 through 25 removed outlier: 3.561A pdb=" N ALA I 38 " --> pdb=" O PHE I 48 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'I' and resid 119 through 120 removed outlier: 3.617A pdb=" N GLY I 136 " --> pdb=" O SER I 119 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'I' and resid 181 through 184 Processing sheet with id=AG9, first strand: chain 'I' and resid 280 through 284 removed outlier: 3.507A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'I' and resid 230 through 233 Processing sheet with id=AH2, first strand: chain 'I' and resid 290 through 292 removed outlier: 3.505A pdb=" N VAL I 300 " --> pdb=" O ALA I 292 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'I' and resid 314 through 317 Processing sheet with id=AH4, first strand: chain 'I' and resid 356 through 359 Processing sheet with id=AH5, first strand: chain 'I' and resid 634 through 639 removed outlier: 4.032A pdb=" N GLN I 634 " --> pdb=" O HIS I1640 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN I 636 " --> pdb=" O ALA I1638 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA I1638 " --> pdb=" O ASN I 636 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG I1646 " --> pdb=" O ILE I1641 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'I' and resid 713 through 714 removed outlier: 4.189A pdb=" N VAL I 781 " --> pdb=" O ILE I 644 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE I 644 " --> pdb=" O VAL I 781 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE I 783 " --> pdb=" O THR I 642 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR I 642 " --> pdb=" O PHE I 783 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'I' and resid 661 through 668 removed outlier: 3.544A pdb=" N CYS I 746 " --> pdb=" O PHE I 664 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL I 666 " --> pdb=" O VAL I 744 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL I 744 " --> pdb=" O VAL I 666 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N PHE I 757 " --> pdb=" O GLY I 766 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N GLY I 766 " --> pdb=" O PHE I 757 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N ILE I 759 " --> pdb=" O VAL I 764 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N VAL I 764 " --> pdb=" O ILE I 759 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'I' and resid 789 through 790 Processing sheet with id=AH9, first strand: chain 'I' and resid 839 through 840 removed outlier: 3.527A pdb=" N LEU I 839 " --> pdb=" O GLY I1200 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 892 through 893 removed outlier: 6.373A pdb=" N THR I 892 " --> pdb=" O HIS I 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI1 Processing sheet with id=AI2, first strand: chain 'I' and resid 938 through 941 Processing sheet with id=AI3, first strand: chain 'I' and resid 1136 through 1138 removed outlier: 3.575A pdb=" N VAL I1123 " --> pdb=" O TRP I1132 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N PHE I1124 " --> pdb=" O VAL I1102 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL I1102 " --> pdb=" O PHE I1124 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'I' and resid 1167 through 1168 removed outlier: 4.219A pdb=" N ASP I1147 " --> pdb=" O ALA I1094 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE I1153 " --> pdb=" O TRP I1088 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU I1091 " --> pdb=" O ASN I1203 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'I' and resid 1255 through 1259 removed outlier: 3.873A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'I' and resid 1459 through 1461 removed outlier: 4.270A pdb=" N UNK I1287 " --> pdb=" O UNK I1460 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'I' and resid 1293 through 1294 Processing sheet with id=AI8, first strand: chain 'I' and resid 1515 through 1516 Processing sheet with id=AI9, first strand: chain 'I' and resid 1734 through 1736 Processing sheet with id=AJ1, first strand: chain 'I' and resid 4178 through 4184 Processing sheet with id=AJ2, first strand: chain 'I' and resid 4580 through 4583 Processing sheet with id=AJ3, first strand: chain 'G' and resid 19 through 20 removed outlier: 5.256A pdb=" N LEU G 69 " --> pdb=" O ARG G 110 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ARG G 110 " --> pdb=" O LEU G 69 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N GLN G 71 " --> pdb=" O LEU G 108 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'G' and resid 23 through 25 removed outlier: 3.561A pdb=" N ALA G 38 " --> pdb=" O PHE G 48 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'G' and resid 119 through 120 removed outlier: 3.617A pdb=" N GLY G 136 " --> pdb=" O SER G 119 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'G' and resid 181 through 184 Processing sheet with id=AJ7, first strand: chain 'G' and resid 280 through 284 removed outlier: 3.506A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'G' and resid 230 through 233 Processing sheet with id=AJ9, first strand: chain 'G' and resid 290 through 292 removed outlier: 3.505A pdb=" N VAL G 300 " --> pdb=" O ALA G 292 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'G' and resid 314 through 317 Processing sheet with id=AK2, first strand: chain 'G' and resid 356 through 359 Processing sheet with id=AK3, first strand: chain 'G' and resid 634 through 639 removed outlier: 4.032A pdb=" N GLN G 634 " --> pdb=" O HIS G1640 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ASN G 636 " --> pdb=" O ALA G1638 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA G1638 " --> pdb=" O ASN G 636 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ARG G1646 " --> pdb=" O ILE G1641 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'G' and resid 713 through 714 removed outlier: 4.190A pdb=" N VAL G 781 " --> pdb=" O ILE G 644 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE G 644 " --> pdb=" O VAL G 781 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N PHE G 783 " --> pdb=" O THR G 642 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N THR G 642 " --> pdb=" O PHE G 783 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'G' and resid 661 through 668 removed outlier: 3.544A pdb=" N CYS G 746 " --> pdb=" O PHE G 664 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL G 666 " --> pdb=" O VAL G 744 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL G 744 " --> pdb=" O VAL G 666 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N PHE G 757 " --> pdb=" O GLY G 766 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N GLY G 766 " --> pdb=" O PHE G 757 " (cutoff:3.500A) removed outlier: 7.441A pdb=" N ILE G 759 " --> pdb=" O VAL G 764 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N VAL G 764 " --> pdb=" O ILE G 759 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'G' and resid 789 through 790 Processing sheet with id=AK7, first strand: chain 'G' and resid 839 through 840 removed outlier: 3.527A pdb=" N LEU G 839 " --> pdb=" O GLY G1200 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'G' and resid 892 through 893 removed outlier: 6.373A pdb=" N THR G 892 " --> pdb=" O HIS G 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK8 Processing sheet with id=AK9, first strand: chain 'G' and resid 938 through 941 Processing sheet with id=AL1, first strand: chain 'G' and resid 1136 through 1138 removed outlier: 3.576A pdb=" N VAL G1123 " --> pdb=" O TRP G1132 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE G1124 " --> pdb=" O VAL G1102 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N VAL G1102 " --> pdb=" O PHE G1124 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'G' and resid 1167 through 1168 removed outlier: 4.218A pdb=" N ASP G1147 " --> pdb=" O ALA G1094 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE G1153 " --> pdb=" O TRP G1088 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU G1091 " --> pdb=" O ASN G1203 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'G' and resid 1255 through 1259 removed outlier: 3.874A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'G' and resid 1459 through 1461 removed outlier: 4.269A pdb=" N UNK G1287 " --> pdb=" O UNK G1460 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'G' and resid 1293 through 1294 Processing sheet with id=AL6, first strand: chain 'G' and resid 1515 through 1516 Processing sheet with id=AL7, first strand: chain 'G' and resid 1734 through 1736 Processing sheet with id=AL8, first strand: chain 'G' and resid 4178 through 4184 Processing sheet with id=AL9, first strand: chain 'G' and resid 4580 through 4583 4647 hydrogen bonds defined for protein. 13326 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: 81.15 Time building geometry restraints manager: 35.27 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: 40794 1.34 - 1.46: 25545 1.46 - 1.58: 55653 1.58 - 1.70: 0 1.70 - 1.82: 1020 Bond restraints: 123012 Sorted by residual: bond pdb=" C MET G1573 " pdb=" N PRO G1574 " ideal model delta sigma weight residual 1.326 1.370 -0.044 1.44e-02 4.82e+03 9.18e+00 bond pdb=" C MET B1573 " pdb=" N PRO B1574 " ideal model delta sigma weight residual 1.326 1.369 -0.043 1.44e-02 4.82e+03 8.90e+00 bond pdb=" C MET I1573 " pdb=" N PRO I1574 " ideal model delta sigma weight residual 1.326 1.369 -0.043 1.44e-02 4.82e+03 8.90e+00 bond pdb=" C MET E1573 " pdb=" N PRO E1574 " ideal model delta sigma weight residual 1.326 1.369 -0.043 1.44e-02 4.82e+03 8.90e+00 bond pdb=" C ALA B 727 " pdb=" N ARG B 728 " ideal model delta sigma weight residual 1.331 1.379 -0.048 2.07e-02 2.33e+03 5.47e+00 ... (remaining 123007 not shown) Histogram of bond angle deviations from ideal: 97.76 - 105.85: 2711 105.85 - 113.95: 70228 113.95 - 122.04: 69069 122.04 - 130.13: 25008 130.13 - 138.23: 704 Bond angle restraints: 167720 Sorted by residual: angle pdb=" C ASP I1828 " pdb=" N PRO I1829 " pdb=" CA PRO I1829 " ideal model delta sigma weight residual 119.89 125.97 -6.08 1.02e+00 9.61e-01 3.56e+01 angle pdb=" C ASP E1828 " pdb=" N PRO E1829 " pdb=" CA PRO E1829 " ideal model delta sigma weight residual 119.89 125.96 -6.07 1.02e+00 9.61e-01 3.55e+01 angle pdb=" C ASP G1828 " pdb=" N PRO G1829 " pdb=" CA PRO G1829 " ideal model delta sigma weight residual 119.89 125.96 -6.07 1.02e+00 9.61e-01 3.54e+01 angle pdb=" C ASP B1828 " pdb=" N PRO B1829 " pdb=" CA PRO B1829 " ideal model delta sigma weight residual 119.89 125.91 -6.02 1.02e+00 9.61e-01 3.49e+01 angle pdb=" C MET E4639 " pdb=" N GLU E4640 " pdb=" CA GLU E4640 " ideal model delta sigma weight residual 121.80 134.38 -12.58 2.44e+00 1.68e-01 2.66e+01 ... (remaining 167715 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.57: 70294 15.57 - 31.13: 2296 31.13 - 46.70: 682 46.70 - 62.27: 48 62.27 - 77.83: 104 Dihedral angle restraints: 73424 sinusoidal: 23656 harmonic: 49768 Sorted by residual: 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 -123.19 -56.81 0 5.00e+00 4.00e-02 1.29e+02 dihedral pdb=" CA GLY G2343 " pdb=" C GLY G2343 " pdb=" N GLU G2344 " pdb=" CA GLU G2344 " ideal model delta harmonic sigma weight residual -180.00 -123.21 -56.79 0 5.00e+00 4.00e-02 1.29e+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 -123.26 -56.74 0 5.00e+00 4.00e-02 1.29e+02 ... (remaining 73421 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 17543 0.076 - 0.152: 1860 0.152 - 0.228: 160 0.228 - 0.304: 25 0.304 - 0.381: 12 Chirality restraints: 19600 Sorted by residual: chirality pdb=" CG LEU B1676 " pdb=" CB LEU B1676 " pdb=" CD1 LEU B1676 " pdb=" CD2 LEU B1676 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.62e+00 chirality pdb=" CG LEU G1676 " pdb=" CB LEU G1676 " pdb=" CD1 LEU G1676 " pdb=" CD2 LEU G1676 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.61e+00 chirality pdb=" CG LEU I1676 " pdb=" CB LEU I1676 " pdb=" CD1 LEU I1676 " pdb=" CD2 LEU I1676 " both_signs ideal model delta sigma weight residual False -2.59 -2.21 -0.38 2.00e-01 2.50e+01 3.61e+00 ... (remaining 19597 not shown) Planarity restraints: 22092 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TRP E2807 " -0.067 5.00e-02 4.00e+02 1.01e-01 1.62e+01 pdb=" N PRO E2808 " 0.174 5.00e-02 4.00e+02 pdb=" CA PRO E2808 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO E2808 " -0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP B2807 " 0.067 5.00e-02 4.00e+02 1.01e-01 1.62e+01 pdb=" N PRO B2808 " -0.174 5.00e-02 4.00e+02 pdb=" CA PRO B2808 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO B2808 " 0.055 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TRP I2807 " 0.066 5.00e-02 4.00e+02 1.00e-01 1.61e+01 pdb=" N PRO I2808 " -0.173 5.00e-02 4.00e+02 pdb=" CA PRO I2808 " 0.052 5.00e-02 4.00e+02 pdb=" CD PRO I2808 " 0.054 5.00e-02 4.00e+02 ... (remaining 22089 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 12 2.08 - 2.78: 30348 2.78 - 3.49: 152881 3.49 - 4.19: 263267 4.19 - 4.90: 437145 Nonbonded interactions: 883653 Sorted by model distance: nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.373 3.440 nonbonded pdb=" O UNK E3557 " pdb=" CB UNK E3561 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK I1297 " pdb=" O UNK I1452 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK B1297 " pdb=" O UNK B1452 " model vdw 1.374 3.440 ... (remaining 883648 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: 2.440 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.520 Construct map_model_manager: 0.100 Extract box with map and model: 17.480 Check model and map are aligned: 1.310 Set scattering table: 0.860 Process input model: 279.300 Find NCS groups from input model: 5.760 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:2.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 310.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7293 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 123012 Z= 0.265 Angle : 0.875 17.702 167720 Z= 0.454 Chirality : 0.048 0.381 19600 Planarity : 0.007 0.101 22092 Dihedral : 9.857 77.834 41064 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.34 % Favored : 89.51 % Rotamer: Outliers : 0.50 % Allowed : 2.33 % Favored : 97.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.34 % 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: -5.16 (0.05), residues: 13356 helix: -3.96 (0.03), residues: 5464 sheet: -2.14 (0.15), residues: 1068 loop : -3.18 (0.06), residues: 6824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.003 TRP B5011 HIS 0.008 0.002 HIS G4650 PHE 0.025 0.002 PHE E1748 TYR 0.027 0.002 TYR G1711 ARG 0.013 0.001 ARG B4913 *********************** 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 2577 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 2525 time to evaluate : 8.957 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: F 70 GLN cc_start: 0.7595 (mt0) cc_final: 0.7237 (mp10) REVERT: F 73 LYS cc_start: 0.9078 (tttm) cc_final: 0.8874 (ttpp) REVERT: A 70 GLN cc_start: 0.7397 (mt0) cc_final: 0.7088 (mp10) REVERT: H 70 GLN cc_start: 0.7381 (mt0) cc_final: 0.6550 (mp10) REVERT: H 97 LEU cc_start: 0.8967 (mm) cc_final: 0.8765 (mp) REVERT: B 135 VAL cc_start: 0.9221 (t) cc_final: 0.8801 (p) REVERT: B 222 LEU cc_start: 0.8950 (mp) cc_final: 0.8708 (mt) REVERT: B 410 LEU cc_start: 0.9401 (tp) cc_final: 0.9157 (tt) REVERT: B 470 SER cc_start: 0.8954 (m) cc_final: 0.8721 (p) REVERT: B 598 LYS cc_start: 0.9173 (mttt) cc_final: 0.8823 (mtmt) REVERT: B 599 VAL cc_start: 0.9354 (m) cc_final: 0.9069 (t) REVERT: B 622 THR cc_start: 0.8679 (m) cc_final: 0.8407 (p) REVERT: B 675 LEU cc_start: 0.7923 (tp) cc_final: 0.7403 (tp) REVERT: B 924 MET cc_start: 0.7479 (mmp) cc_final: 0.6876 (ppp) REVERT: B 1186 ASP cc_start: 0.8005 (m-30) cc_final: 0.7709 (p0) REVERT: B 1865 MET cc_start: 0.9132 (mpt) cc_final: 0.8611 (mpt) REVERT: B 3698 LEU cc_start: 0.9477 (tp) cc_final: 0.9272 (tp) REVERT: B 3799 LYS cc_start: 0.9108 (mtmt) cc_final: 0.8881 (tppp) REVERT: B 3805 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.8952 (pp) REVERT: B 4019 LEU cc_start: 0.9438 (tp) cc_final: 0.9171 (tp) REVERT: B 4064 MET cc_start: 0.8563 (mtm) cc_final: 0.7997 (mtm) REVERT: B 4070 ASP cc_start: 0.8725 (m-30) cc_final: 0.8090 (t0) REVERT: B 4157 ASP cc_start: 0.7865 (t0) cc_final: 0.6948 (t0) REVERT: B 4184 MET cc_start: 0.8069 (ppp) cc_final: 0.7731 (ppp) REVERT: B 4207 MET cc_start: 0.8096 (mtp) cc_final: 0.7477 (ttm) REVERT: B 4239 GLU cc_start: 0.8690 (tt0) cc_final: 0.8385 (tm-30) REVERT: B 4674 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8319 (tp30) REVERT: B 4682 GLU cc_start: 0.8573 (tp30) cc_final: 0.8275 (tm-30) REVERT: B 4698 LYS cc_start: 0.8590 (ptmt) cc_final: 0.7563 (mmtt) REVERT: B 4780 PHE cc_start: 0.7925 (m-10) cc_final: 0.7711 (m-10) REVERT: B 4798 MET cc_start: 0.8747 (mmt) cc_final: 0.8435 (tpp) REVERT: B 4799 SER cc_start: 0.9267 (m) cc_final: 0.8790 (p) REVERT: B 4929 LEU cc_start: 0.8479 (mp) cc_final: 0.7647 (tt) REVERT: B 4944 ARG cc_start: 0.7679 (ttt-90) cc_final: 0.7277 (ttt180) REVERT: B 4953 ASP cc_start: 0.7688 (t70) cc_final: 0.7419 (t0) REVERT: B 4977 THR cc_start: 0.8834 (m) cc_final: 0.8473 (m) REVERT: B 4993 MET cc_start: 0.8016 (mtm) cc_final: 0.7670 (mtm) REVERT: E 135 VAL cc_start: 0.9152 (t) cc_final: 0.8705 (p) REVERT: E 410 LEU cc_start: 0.9361 (tp) cc_final: 0.9130 (tt) REVERT: E 470 SER cc_start: 0.9060 (m) cc_final: 0.8844 (p) REVERT: E 598 LYS cc_start: 0.9107 (mttt) cc_final: 0.8770 (mtmt) REVERT: E 599 VAL cc_start: 0.9370 (m) cc_final: 0.9039 (t) REVERT: E 622 THR cc_start: 0.8674 (m) cc_final: 0.8407 (p) REVERT: E 675 LEU cc_start: 0.7708 (tp) cc_final: 0.7214 (tp) REVERT: E 924 MET cc_start: 0.7458 (mmp) cc_final: 0.6979 (ppp) REVERT: E 944 GLU cc_start: 0.7188 (mt-10) cc_final: 0.6577 (tp30) REVERT: E 1865 MET cc_start: 0.9091 (mpt) cc_final: 0.8630 (mpt) REVERT: E 2120 MET cc_start: 0.8082 (mtp) cc_final: 0.7482 (mtm) REVERT: E 2207 VAL cc_start: 0.8998 (t) cc_final: 0.8753 (p) REVERT: E 2297 LYS cc_start: 0.8916 (mmmt) cc_final: 0.8648 (mtpt) REVERT: E 2423 MET cc_start: 0.7824 (ppp) cc_final: 0.7618 (ppp) REVERT: E 2932 MET cc_start: -0.0453 (ttm) cc_final: -0.0777 (mmm) REVERT: E 3698 LEU cc_start: 0.9480 (tp) cc_final: 0.9249 (tp) REVERT: E 3805 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8912 (pp) REVERT: E 4019 LEU cc_start: 0.9505 (tp) cc_final: 0.9200 (tp) REVERT: E 4064 MET cc_start: 0.8377 (mtm) cc_final: 0.7969 (mtm) REVERT: E 4070 ASP cc_start: 0.8876 (m-30) cc_final: 0.8280 (t0) REVERT: E 4157 ASP cc_start: 0.7709 (t0) cc_final: 0.6641 (t0) REVERT: E 4184 MET cc_start: 0.8134 (ppp) cc_final: 0.7844 (ppp) REVERT: E 4207 MET cc_start: 0.8045 (mtp) cc_final: 0.7268 (ttm) REVERT: E 4239 GLU cc_start: 0.8732 (tt0) cc_final: 0.8324 (tm-30) REVERT: E 4674 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8371 (tp30) REVERT: E 4682 GLU cc_start: 0.8573 (tp30) cc_final: 0.8279 (tm-30) REVERT: E 4698 LYS cc_start: 0.8681 (ptmt) cc_final: 0.7597 (mmtm) REVERT: E 4798 MET cc_start: 0.8831 (mmt) cc_final: 0.8536 (tpp) REVERT: E 4799 SER cc_start: 0.9297 (m) cc_final: 0.8883 (p) REVERT: E 4929 LEU cc_start: 0.8511 (mp) cc_final: 0.7589 (tt) REVERT: E 4953 ASP cc_start: 0.7797 (t70) cc_final: 0.7456 (t0) REVERT: E 4993 MET cc_start: 0.7923 (mtm) cc_final: 0.7618 (mtm) REVERT: I 135 VAL cc_start: 0.9078 (t) cc_final: 0.8672 (p) REVERT: I 410 LEU cc_start: 0.9318 (tp) cc_final: 0.9118 (tt) REVERT: I 470 SER cc_start: 0.9080 (m) cc_final: 0.8865 (p) REVERT: I 598 LYS cc_start: 0.9139 (mttt) cc_final: 0.8811 (mtmt) REVERT: I 622 THR cc_start: 0.8626 (m) cc_final: 0.8298 (p) REVERT: I 675 LEU cc_start: 0.7912 (tp) cc_final: 0.7341 (tp) REVERT: I 924 MET cc_start: 0.7384 (mmp) cc_final: 0.7075 (ppp) REVERT: I 944 GLU cc_start: 0.6954 (mt-10) cc_final: 0.6421 (tp30) REVERT: I 1134 LEU cc_start: 0.8467 (mt) cc_final: 0.8086 (pp) REVERT: I 1608 MET cc_start: 0.7933 (ttm) cc_final: 0.7704 (mtm) REVERT: I 1865 MET cc_start: 0.9116 (mpt) cc_final: 0.8621 (mpt) REVERT: I 2207 VAL cc_start: 0.9032 (t) cc_final: 0.8674 (p) REVERT: I 2423 MET cc_start: 0.7821 (ppp) cc_final: 0.7522 (ppp) REVERT: I 2430 ILE cc_start: 0.8332 (mm) cc_final: 0.8103 (pt) REVERT: I 2932 MET cc_start: -0.0458 (ttm) cc_final: -0.0820 (mmm) REVERT: I 3698 LEU cc_start: 0.9486 (tp) cc_final: 0.9270 (tp) REVERT: I 3805 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8892 (pp) REVERT: I 4019 LEU cc_start: 0.9520 (tp) cc_final: 0.9216 (tp) REVERT: I 4064 MET cc_start: 0.8366 (mtm) cc_final: 0.7977 (mtm) REVERT: I 4070 ASP cc_start: 0.8892 (m-30) cc_final: 0.8360 (t0) REVERT: I 4157 ASP cc_start: 0.7691 (t0) cc_final: 0.6574 (t0) REVERT: I 4184 MET cc_start: 0.8183 (ppp) cc_final: 0.7911 (ppp) REVERT: I 4207 MET cc_start: 0.8047 (mtp) cc_final: 0.7267 (ttm) REVERT: I 4239 GLU cc_start: 0.8700 (tt0) cc_final: 0.8408 (tm-30) REVERT: I 4674 GLU cc_start: 0.8709 (mm-30) cc_final: 0.8332 (tp30) REVERT: I 4682 GLU cc_start: 0.8583 (tp30) cc_final: 0.8257 (tm-30) REVERT: I 4698 LYS cc_start: 0.8677 (ptmt) cc_final: 0.7662 (mmtt) REVERT: I 4799 SER cc_start: 0.9289 (m) cc_final: 0.8850 (p) REVERT: I 4929 LEU cc_start: 0.8504 (mp) cc_final: 0.7643 (tt) REVERT: I 4953 ASP cc_start: 0.7750 (t70) cc_final: 0.7452 (t0) REVERT: I 4977 THR cc_start: 0.8958 (m) cc_final: 0.8635 (m) REVERT: I 4993 MET cc_start: 0.7931 (mtm) cc_final: 0.7604 (mtm) REVERT: G 135 VAL cc_start: 0.9149 (t) cc_final: 0.8694 (p) REVERT: G 137 LEU cc_start: 0.7549 (pt) cc_final: 0.6357 (pt) REVERT: G 222 LEU cc_start: 0.8883 (mp) cc_final: 0.8668 (mt) REVERT: G 410 LEU cc_start: 0.9387 (tp) cc_final: 0.9149 (tt) REVERT: G 470 SER cc_start: 0.8955 (m) cc_final: 0.8740 (p) REVERT: G 598 LYS cc_start: 0.9131 (mttt) cc_final: 0.8797 (mtmt) REVERT: G 599 VAL cc_start: 0.9347 (m) cc_final: 0.9057 (t) REVERT: G 622 THR cc_start: 0.8599 (m) cc_final: 0.8315 (p) REVERT: G 675 LEU cc_start: 0.7666 (tp) cc_final: 0.7184 (tp) REVERT: G 924 MET cc_start: 0.7483 (mmp) cc_final: 0.7032 (ppp) REVERT: G 1186 ASP cc_start: 0.7956 (m-30) cc_final: 0.7731 (p0) REVERT: G 1600 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8664 (pt) REVERT: G 1865 MET cc_start: 0.9077 (mpt) cc_final: 0.8599 (mpt) REVERT: G 2120 MET cc_start: 0.7981 (mtp) cc_final: 0.7450 (mtm) REVERT: G 2207 VAL cc_start: 0.9127 (t) cc_final: 0.8858 (p) REVERT: G 3698 LEU cc_start: 0.9478 (tp) cc_final: 0.9258 (tp) REVERT: G 3758 MET cc_start: 0.9104 (tpt) cc_final: 0.8879 (tpp) REVERT: G 3805 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8963 (pp) REVERT: G 4019 LEU cc_start: 0.9464 (tp) cc_final: 0.9167 (tp) REVERT: G 4064 MET cc_start: 0.8369 (mtm) cc_final: 0.7919 (mtm) REVERT: G 4070 ASP cc_start: 0.8891 (m-30) cc_final: 0.8328 (t0) REVERT: G 4157 ASP cc_start: 0.7829 (t0) cc_final: 0.6752 (t0) REVERT: G 4184 MET cc_start: 0.8051 (ppp) cc_final: 0.7731 (ppp) REVERT: G 4207 MET cc_start: 0.8033 (mtp) cc_final: 0.7359 (ttm) REVERT: G 4239 GLU cc_start: 0.8686 (tt0) cc_final: 0.8355 (tm-30) REVERT: G 4674 GLU cc_start: 0.8666 (mm-30) cc_final: 0.8311 (tp30) REVERT: G 4682 GLU cc_start: 0.8513 (tp30) cc_final: 0.8258 (tm-30) REVERT: G 4698 LYS cc_start: 0.8741 (ptmt) cc_final: 0.7616 (mmtm) REVERT: G 4798 MET cc_start: 0.8811 (mmt) cc_final: 0.8523 (tpp) REVERT: G 4799 SER cc_start: 0.9314 (m) cc_final: 0.8902 (p) REVERT: G 4929 LEU cc_start: 0.8515 (mp) cc_final: 0.7653 (tt) REVERT: G 4953 ASP cc_start: 0.7565 (t70) cc_final: 0.7321 (t0) REVERT: G 4977 THR cc_start: 0.8893 (m) cc_final: 0.8531 (m) REVERT: G 4993 MET cc_start: 0.7837 (mtm) cc_final: 0.7486 (mtm) outliers start: 52 outliers final: 24 residues processed: 2570 average time/residue: 1.1186 time to fit residues: 5011.3941 Evaluate side-chains 1264 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 1235 time to evaluate : 8.883 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 0.9990 chunk 30 optimal weight: 30.0000 chunk 16 optimal weight: 20.0000 chunk 10 optimal weight: 30.0000 chunk 20 optimal weight: 30.0000 chunk 31 optimal weight: 8.9990 chunk 12 optimal weight: 4.9990 chunk 19 optimal weight: 30.0000 chunk 23 optimal weight: 10.0000 chunk 36 optimal weight: 0.6980 chunk 11 optimal weight: 8.9990 overall best weight: 4.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 32 ASN F 87 HIS A 87 HIS H 87 HIS J 32 ASN J 87 HIS B 57 ASN B 105 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 224 HIS ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 349 GLN B 379 HIS ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 405 HIS ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 520 ASN ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 921 ASN B1158 ASN ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1660 GLN ** B1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2005 GLN B2100 HIS ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2253 HIS B2349 ASN B3781 GLN B3830 GLN B3882 GLN ** B4020 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4054 ASN B4142 ASN B4153 HIS B4553 ASN B4806 ASN E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 379 HIS ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 405 HIS ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 520 ASN ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 797 HIS E 921 ASN E1158 ASN ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1660 GLN E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1952 GLN E2005 GLN ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2253 HIS E2349 ASN E2884 ASN E3830 GLN E3882 GLN E4142 ASN E4153 HIS E4553 ASN E4806 ASN I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 181 HIS I 224 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 379 HIS ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 405 HIS ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 520 ASN ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 797 HIS I 921 ASN I1158 ASN ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1660 GLN I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I2005 GLN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2253 HIS I2884 ASN I3830 GLN I3882 GLN I4153 HIS I4553 ASN I4806 ASN G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 224 HIS ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS ** G 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 405 HIS ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 520 ASN ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 797 HIS G 921 ASN G1158 ASN ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1660 GLN G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1952 GLN G2005 GLN ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2253 HIS G2349 ASN G3830 GLN G3882 GLN G4142 ASN G4153 HIS G4553 ASN G4806 ASN Total number of N/Q/H flips: 89 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7468 moved from start: 0.2742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 123012 Z= 0.293 Angle : 0.741 11.246 167720 Z= 0.381 Chirality : 0.041 0.235 19600 Planarity : 0.006 0.095 22092 Dihedral : 5.997 52.337 18056 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 11.29 Ramachandran Plot: Outliers : 0.18 % Allowed : 11.09 % Favored : 88.73 % Rotamer: Outliers : 0.06 % Allowed : 3.31 % Favored : 96.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.59 % 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: -3.48 (0.06), residues: 13356 helix: -1.83 (0.06), residues: 5804 sheet: -1.84 (0.15), residues: 1120 loop : -2.86 (0.07), residues: 6432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP E3661 HIS 0.011 0.001 HIS G3998 PHE 0.021 0.002 PHE E1223 TYR 0.031 0.002 TYR I1712 ARG 0.006 0.001 ARG J 13 *********************** 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 1500 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1494 time to evaluate : 8.908 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: F 96 THR cc_start: 0.8285 (m) cc_final: 0.8042 (p) REVERT: A 96 THR cc_start: 0.8362 (m) cc_final: 0.8144 (p) REVERT: J 96 THR cc_start: 0.8306 (m) cc_final: 0.8052 (p) REVERT: B 137 LEU cc_start: 0.7954 (pt) cc_final: 0.6460 (pt) REVERT: B 196 MET cc_start: 0.7230 (mmt) cc_final: 0.6845 (mmm) REVERT: B 202 MET cc_start: 0.8089 (mmm) cc_final: 0.7813 (mmm) REVERT: B 483 MET cc_start: 0.8753 (mmm) cc_final: 0.8538 (tpp) REVERT: B 598 LYS cc_start: 0.9134 (mttt) cc_final: 0.8891 (mtmt) REVERT: B 599 VAL cc_start: 0.9359 (m) cc_final: 0.9089 (t) REVERT: B 622 THR cc_start: 0.8881 (m) cc_final: 0.8664 (p) REVERT: B 675 LEU cc_start: 0.7865 (tp) cc_final: 0.7345 (tp) REVERT: B 924 MET cc_start: 0.7352 (mmp) cc_final: 0.6975 (ppp) REVERT: B 944 GLU cc_start: 0.7409 (mt-10) cc_final: 0.6791 (tp30) REVERT: B 1676 LEU cc_start: 0.8217 (pt) cc_final: 0.7763 (tt) REVERT: B 1707 LEU cc_start: 0.8573 (mt) cc_final: 0.8321 (mt) REVERT: B 2006 ILE cc_start: 0.8646 (mt) cc_final: 0.8406 (tp) REVERT: B 2208 MET cc_start: 0.9105 (tpt) cc_final: 0.8897 (tpp) REVERT: B 4032 GLU cc_start: 0.5596 (tt0) cc_final: 0.5301 (tt0) REVERT: B 4070 ASP cc_start: 0.8882 (m-30) cc_final: 0.8510 (t0) REVERT: B 4157 ASP cc_start: 0.7566 (t0) cc_final: 0.7137 (t0) REVERT: B 4201 ASN cc_start: 0.8913 (m-40) cc_final: 0.8609 (m-40) REVERT: B 4674 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8328 (mm-30) REVERT: B 4682 GLU cc_start: 0.8805 (tp30) cc_final: 0.8343 (tm-30) REVERT: B 4698 LYS cc_start: 0.8893 (ptmt) cc_final: 0.7844 (mmtm) REVERT: B 4780 PHE cc_start: 0.8116 (m-10) cc_final: 0.7831 (m-10) REVERT: B 4798 MET cc_start: 0.9172 (mmt) cc_final: 0.8917 (tpp) REVERT: B 4929 LEU cc_start: 0.8616 (mp) cc_final: 0.7685 (tt) REVERT: B 4981 GLU cc_start: 0.7892 (mt-10) cc_final: 0.7665 (mt-10) REVERT: B 5006 GLN cc_start: 0.8592 (mp-120) cc_final: 0.8355 (mp10) REVERT: B 5033 GLU cc_start: 0.7930 (pm20) cc_final: 0.7642 (pm20) REVERT: E 196 MET cc_start: 0.7782 (mmt) cc_final: 0.7371 (mmm) REVERT: E 598 LYS cc_start: 0.9131 (mttt) cc_final: 0.8853 (mttt) REVERT: E 599 VAL cc_start: 0.9401 (m) cc_final: 0.9077 (t) REVERT: E 622 THR cc_start: 0.8790 (m) cc_final: 0.8566 (p) REVERT: E 675 LEU cc_start: 0.7646 (tp) cc_final: 0.7162 (tp) REVERT: E 924 MET cc_start: 0.7100 (mmp) cc_final: 0.6869 (ppp) REVERT: E 944 GLU cc_start: 0.7352 (mt-10) cc_final: 0.6558 (tp30) REVERT: E 1186 ASP cc_start: 0.7957 (p0) cc_final: 0.7739 (p0) REVERT: E 1676 LEU cc_start: 0.8170 (pt) cc_final: 0.7724 (tt) REVERT: E 1707 LEU cc_start: 0.8583 (mt) cc_final: 0.8339 (mt) REVERT: E 3883 ASP cc_start: 0.7650 (t70) cc_final: 0.7438 (t70) REVERT: E 3893 GLU cc_start: 0.7722 (tm-30) cc_final: 0.7496 (tp30) REVERT: E 4050 GLU cc_start: 0.8562 (mm-30) cc_final: 0.8253 (mm-30) REVERT: E 4070 ASP cc_start: 0.8956 (m-30) cc_final: 0.8586 (t0) REVERT: E 4157 ASP cc_start: 0.7391 (t0) cc_final: 0.6416 (t0) REVERT: E 4201 ASN cc_start: 0.8837 (m-40) cc_final: 0.8549 (m-40) REVERT: E 4674 GLU cc_start: 0.8556 (mm-30) cc_final: 0.8251 (mm-30) REVERT: E 4682 GLU cc_start: 0.8859 (tp30) cc_final: 0.8310 (tm-30) REVERT: E 4698 LYS cc_start: 0.8978 (ptmt) cc_final: 0.7934 (mmtm) REVERT: E 4798 MET cc_start: 0.9253 (mmt) cc_final: 0.9025 (tpp) REVERT: E 4929 LEU cc_start: 0.8728 (mp) cc_final: 0.7762 (tt) REVERT: E 5006 GLN cc_start: 0.8595 (mp-120) cc_final: 0.8335 (mp10) REVERT: E 5033 GLU cc_start: 0.8079 (pm20) cc_final: 0.7794 (pm20) REVERT: I 196 MET cc_start: 0.7678 (mmt) cc_final: 0.7302 (mmm) REVERT: I 598 LYS cc_start: 0.9109 (mttt) cc_final: 0.8904 (mttt) REVERT: I 622 THR cc_start: 0.8780 (m) cc_final: 0.8547 (p) REVERT: I 675 LEU cc_start: 0.7866 (tp) cc_final: 0.7338 (tp) REVERT: I 944 GLU cc_start: 0.7099 (mt-10) cc_final: 0.6390 (tp30) REVERT: I 960 MET cc_start: 0.7849 (mmm) cc_final: 0.7617 (mmm) REVERT: I 961 MET cc_start: -0.0565 (tpp) cc_final: -0.3085 (mtm) REVERT: I 1707 LEU cc_start: 0.8609 (mt) cc_final: 0.8350 (mt) REVERT: I 2006 ILE cc_start: 0.8721 (mt) cc_final: 0.8440 (tp) REVERT: I 2288 LEU cc_start: 0.8452 (mt) cc_final: 0.8011 (mp) REVERT: I 2313 LEU cc_start: 0.7356 (mt) cc_final: 0.7063 (mp) REVERT: I 3883 ASP cc_start: 0.7646 (t70) cc_final: 0.7434 (t70) REVERT: I 3893 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7507 (tp30) REVERT: I 4070 ASP cc_start: 0.8950 (m-30) cc_final: 0.8584 (t0) REVERT: I 4157 ASP cc_start: 0.7424 (t0) cc_final: 0.7119 (t0) REVERT: I 4201 ASN cc_start: 0.8852 (m-40) cc_final: 0.8552 (m-40) REVERT: I 4648 LEU cc_start: 0.8856 (pp) cc_final: 0.8530 (pp) REVERT: I 4674 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8274 (mm-30) REVERT: I 4682 GLU cc_start: 0.8806 (tp30) cc_final: 0.8373 (tm-30) REVERT: I 4698 LYS cc_start: 0.8828 (ptmt) cc_final: 0.7855 (mmpt) REVERT: I 4798 MET cc_start: 0.9176 (mmt) cc_final: 0.8965 (tpp) REVERT: I 4929 LEU cc_start: 0.8621 (mp) cc_final: 0.7597 (tt) REVERT: I 5033 GLU cc_start: 0.8117 (pm20) cc_final: 0.7810 (pm20) REVERT: G 19 GLU cc_start: 0.7304 (mp0) cc_final: 0.6797 (mp0) REVERT: G 137 LEU cc_start: 0.7815 (pt) cc_final: 0.6690 (pt) REVERT: G 598 LYS cc_start: 0.9131 (mttt) cc_final: 0.8454 (mtmt) REVERT: G 599 VAL cc_start: 0.9344 (m) cc_final: 0.9069 (t) REVERT: G 622 THR cc_start: 0.8824 (m) cc_final: 0.8593 (p) REVERT: G 675 LEU cc_start: 0.7831 (tp) cc_final: 0.7305 (tp) REVERT: G 924 MET cc_start: 0.7143 (mmp) cc_final: 0.6761 (ppp) REVERT: G 944 GLU cc_start: 0.7346 (mt-10) cc_final: 0.6626 (tp30) REVERT: G 1676 LEU cc_start: 0.8177 (pt) cc_final: 0.7741 (tt) REVERT: G 1707 LEU cc_start: 0.8595 (mt) cc_final: 0.8365 (mt) REVERT: G 2006 ILE cc_start: 0.8704 (mt) cc_final: 0.8456 (tp) REVERT: G 2432 LEU cc_start: 0.8807 (tp) cc_final: 0.8576 (tt) REVERT: G 2463 LEU cc_start: 0.7411 (mm) cc_final: 0.6955 (tp) REVERT: G 3799 LYS cc_start: 0.9210 (mtmt) cc_final: 0.8995 (tppp) REVERT: G 4070 ASP cc_start: 0.8971 (m-30) cc_final: 0.8570 (t0) REVERT: G 4157 ASP cc_start: 0.7472 (t0) cc_final: 0.7095 (t0) REVERT: G 4201 ASN cc_start: 0.8865 (m-40) cc_final: 0.8565 (m-40) REVERT: G 4220 ASP cc_start: 0.8941 (m-30) cc_final: 0.8671 (m-30) REVERT: G 4648 LEU cc_start: 0.8842 (pp) cc_final: 0.8530 (pp) REVERT: G 4674 GLU cc_start: 0.8539 (mm-30) cc_final: 0.8273 (mm-30) REVERT: G 4682 GLU cc_start: 0.8832 (tp30) cc_final: 0.8359 (tm-30) REVERT: G 4698 LYS cc_start: 0.8968 (ptmt) cc_final: 0.7932 (mmtm) REVERT: G 4780 PHE cc_start: 0.8131 (m-10) cc_final: 0.7921 (m-10) REVERT: G 4798 MET cc_start: 0.9247 (mmt) cc_final: 0.9031 (tpp) REVERT: G 4929 LEU cc_start: 0.8639 (mp) cc_final: 0.7678 (tt) REVERT: G 5006 GLN cc_start: 0.8530 (mp-120) cc_final: 0.8186 (mp10) outliers start: 6 outliers final: 3 residues processed: 1500 average time/residue: 1.0666 time to fit residues: 2855.1878 Evaluate side-chains 1016 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1013 time to evaluate : 8.672 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 20.0000 chunk 24 optimal weight: 4.9990 chunk 10 optimal weight: 30.0000 chunk 36 optimal weight: 6.9990 chunk 39 optimal weight: 2.9990 chunk 32 optimal weight: 10.0000 chunk 12 optimal weight: 20.0000 chunk 29 optimal weight: 10.0000 chunk 35 optimal weight: 10.0000 chunk 27 optimal weight: 5.9990 chunk 18 optimal weight: 20.0000 overall best weight: 6.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1041 GLN B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1952 GLN ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2858 GLN ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B4803 HIS B4886 HIS ** B4973 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1041 GLN E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2161 GLN E2858 GLN E3830 GLN E3976 ASN E4886 HIS E4973 HIS E5006 GLN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 HIS I 181 HIS I 201 ASN ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1041 GLN I1660 GLN I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1952 GLN ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2161 GLN I3830 GLN ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4054 ASN I4142 ASN I4886 HIS I4973 HIS I5006 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 349 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1041 GLN G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2858 GLN G3830 GLN G3976 ASN G4020 GLN G4832 HIS G4886 HIS ** G4973 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7551 moved from start: 0.3554 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.088 123012 Z= 0.345 Angle : 0.755 13.764 167720 Z= 0.384 Chirality : 0.042 0.268 19600 Planarity : 0.005 0.089 22092 Dihedral : 5.991 51.089 18056 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 13.21 Ramachandran Plot: Outliers : 0.15 % Allowed : 12.24 % Favored : 87.61 % Rotamer: Outliers : 0.02 % Allowed : 3.74 % Favored : 96.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.84 (0.07), residues: 13356 helix: -1.01 (0.06), residues: 5736 sheet: -1.91 (0.15), residues: 1120 loop : -2.73 (0.07), residues: 6500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP I1088 HIS 0.011 0.002 HIS I3998 PHE 0.029 0.002 PHE G3996 TYR 0.033 0.002 TYR I1712 ARG 0.009 0.001 ARG B1646 *********************** 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 1237 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1235 time to evaluate : 9.074 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: A 91 ILE cc_start: 0.9017 (mp) cc_final: 0.8723 (tp) REVERT: B 116 MET cc_start: 0.7357 (ptt) cc_final: 0.7050 (ptp) REVERT: B 137 LEU cc_start: 0.8013 (pt) cc_final: 0.6907 (pt) REVERT: B 477 LEU cc_start: 0.8509 (pp) cc_final: 0.8260 (pp) REVERT: B 599 VAL cc_start: 0.9376 (m) cc_final: 0.9170 (t) REVERT: B 622 THR cc_start: 0.8866 (m) cc_final: 0.8640 (p) REVERT: B 675 LEU cc_start: 0.7571 (tp) cc_final: 0.7111 (tp) REVERT: B 924 MET cc_start: 0.7278 (mmp) cc_final: 0.6948 (ppp) REVERT: B 944 GLU cc_start: 0.7594 (mt-10) cc_final: 0.6839 (tp30) REVERT: B 961 MET cc_start: -0.0765 (tpp) cc_final: -0.3031 (mtm) REVERT: B 1676 LEU cc_start: 0.8218 (pt) cc_final: 0.7717 (tt) REVERT: B 1707 LEU cc_start: 0.8607 (mt) cc_final: 0.8357 (mt) REVERT: B 1865 MET cc_start: 0.9055 (mpp) cc_final: 0.8704 (mpp) REVERT: B 2138 LEU cc_start: 0.8706 (tp) cc_final: 0.8424 (pp) REVERT: B 3875 MET cc_start: 0.8314 (mmm) cc_final: 0.7850 (mmt) REVERT: B 4057 MET cc_start: 0.8403 (mmm) cc_final: 0.8140 (mmm) REVERT: B 4070 ASP cc_start: 0.8954 (m-30) cc_final: 0.8594 (t0) REVERT: B 4245 MET cc_start: 0.8153 (tpp) cc_final: 0.7929 (mmt) REVERT: B 4674 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7780 (tp30) REVERT: B 4682 GLU cc_start: 0.9060 (tp30) cc_final: 0.8384 (tm-30) REVERT: B 4698 LYS cc_start: 0.8851 (ptmt) cc_final: 0.7751 (mmtm) REVERT: B 4780 PHE cc_start: 0.8192 (m-10) cc_final: 0.7933 (m-10) REVERT: B 4796 MET cc_start: 0.9214 (tpp) cc_final: 0.8898 (tpp) REVERT: B 4798 MET cc_start: 0.9279 (mmt) cc_final: 0.9015 (tpp) REVERT: B 4887 MET cc_start: 0.8684 (mpp) cc_final: 0.8246 (mpp) REVERT: B 4929 LEU cc_start: 0.8565 (mp) cc_final: 0.7676 (tt) REVERT: B 5006 GLN cc_start: 0.8845 (mp-120) cc_final: 0.8549 (mp10) REVERT: B 5033 GLU cc_start: 0.8154 (pm20) cc_final: 0.7862 (pm20) REVERT: E 196 MET cc_start: 0.7765 (mmt) cc_final: 0.7337 (mmm) REVERT: E 322 LYS cc_start: 0.8701 (mmpt) cc_final: 0.8462 (tppt) REVERT: E 554 LEU cc_start: 0.8844 (mt) cc_final: 0.8630 (pt) REVERT: E 598 LYS cc_start: 0.9114 (mttt) cc_final: 0.8716 (mmtm) REVERT: E 599 VAL cc_start: 0.9430 (m) cc_final: 0.9219 (t) REVERT: E 622 THR cc_start: 0.8855 (m) cc_final: 0.8632 (p) REVERT: E 675 LEU cc_start: 0.7556 (tp) cc_final: 0.7098 (tp) REVERT: E 944 GLU cc_start: 0.7452 (mt-10) cc_final: 0.6666 (tp30) REVERT: E 961 MET cc_start: -0.1126 (tpp) cc_final: -0.3456 (mtm) REVERT: E 1608 MET cc_start: 0.7516 (tmm) cc_final: 0.7303 (tmm) REVERT: E 1676 LEU cc_start: 0.8189 (pt) cc_final: 0.7726 (tt) REVERT: E 1865 MET cc_start: 0.9005 (mpp) cc_final: 0.8547 (mpp) REVERT: E 2250 MET cc_start: 0.9303 (tpt) cc_final: 0.9063 (tpt) REVERT: E 4000 MET cc_start: 0.8818 (mpp) cc_final: 0.8605 (mmt) REVERT: E 4026 MET cc_start: 0.9196 (tmm) cc_final: 0.8987 (tmm) REVERT: E 4070 ASP cc_start: 0.8933 (m-30) cc_final: 0.8681 (t0) REVERT: E 4098 ASP cc_start: 0.8920 (t70) cc_final: 0.8712 (t0) REVERT: E 4157 ASP cc_start: 0.7915 (t0) cc_final: 0.7199 (t0) REVERT: E 4648 LEU cc_start: 0.8860 (pp) cc_final: 0.8539 (pp) REVERT: E 4674 GLU cc_start: 0.8534 (mm-30) cc_final: 0.7861 (tp30) REVERT: E 4682 GLU cc_start: 0.9021 (tp30) cc_final: 0.8341 (tm-30) REVERT: E 4698 LYS cc_start: 0.8819 (ptmt) cc_final: 0.7729 (mmtm) REVERT: E 4796 MET cc_start: 0.9183 (tpp) cc_final: 0.8980 (tpp) REVERT: E 4798 MET cc_start: 0.9217 (mmt) cc_final: 0.8944 (tpp) REVERT: E 4929 LEU cc_start: 0.8593 (mp) cc_final: 0.7885 (tt) REVERT: I 102 LEU cc_start: 0.9099 (mp) cc_final: 0.8842 (mp) REVERT: I 150 MET cc_start: 0.8345 (ttm) cc_final: 0.7670 (tmm) REVERT: I 196 MET cc_start: 0.7682 (mmt) cc_final: 0.7351 (mmm) REVERT: I 322 LYS cc_start: 0.8417 (mmpt) cc_final: 0.8201 (tppt) REVERT: I 477 LEU cc_start: 0.8400 (pp) cc_final: 0.8163 (pp) REVERT: I 622 THR cc_start: 0.8791 (m) cc_final: 0.8568 (p) REVERT: I 675 LEU cc_start: 0.7555 (tp) cc_final: 0.7100 (tp) REVERT: I 960 MET cc_start: 0.7756 (mmm) cc_final: 0.7519 (tpp) REVERT: I 961 MET cc_start: -0.1294 (tpp) cc_final: -0.3255 (mtm) REVERT: I 1865 MET cc_start: 0.9026 (mpp) cc_final: 0.8551 (mpp) REVERT: I 2250 MET cc_start: 0.9305 (tpt) cc_final: 0.9078 (tpt) REVERT: I 3883 ASP cc_start: 0.7697 (t70) cc_final: 0.7480 (t70) REVERT: I 4050 GLU cc_start: 0.8507 (mm-30) cc_final: 0.8283 (mm-30) REVERT: I 4070 ASP cc_start: 0.8952 (m-30) cc_final: 0.8640 (t0) REVERT: I 4098 ASP cc_start: 0.8934 (t70) cc_final: 0.8732 (t0) REVERT: I 4157 ASP cc_start: 0.7953 (t0) cc_final: 0.7736 (t0) REVERT: I 4215 ARG cc_start: 0.8388 (tmm160) cc_final: 0.8097 (ttp80) REVERT: I 4639 MET cc_start: 0.6708 (mtm) cc_final: 0.6504 (mtm) REVERT: I 4674 GLU cc_start: 0.8452 (mm-30) cc_final: 0.7798 (tp30) REVERT: I 4682 GLU cc_start: 0.9030 (tp30) cc_final: 0.8372 (tm-30) REVERT: I 4698 LYS cc_start: 0.8905 (ptmt) cc_final: 0.7924 (mmpt) REVERT: I 4798 MET cc_start: 0.9266 (mmt) cc_final: 0.9031 (tpp) REVERT: I 4854 VAL cc_start: 0.9099 (p) cc_final: 0.8879 (p) REVERT: I 4929 LEU cc_start: 0.8565 (mp) cc_final: 0.7841 (tt) REVERT: G 19 GLU cc_start: 0.7274 (mp0) cc_final: 0.6713 (mp0) REVERT: G 137 LEU cc_start: 0.8023 (pt) cc_final: 0.6881 (pt) REVERT: G 150 MET cc_start: 0.8508 (ttm) cc_final: 0.8248 (mtp) REVERT: G 322 LYS cc_start: 0.8789 (mmpt) cc_final: 0.8585 (tppt) REVERT: G 598 LYS cc_start: 0.9120 (mttt) cc_final: 0.8733 (mmtm) REVERT: G 599 VAL cc_start: 0.9383 (m) cc_final: 0.9135 (t) REVERT: G 622 THR cc_start: 0.8866 (m) cc_final: 0.8625 (p) REVERT: G 675 LEU cc_start: 0.7559 (tp) cc_final: 0.7101 (tp) REVERT: G 944 GLU cc_start: 0.7475 (mt-10) cc_final: 0.6648 (tp30) REVERT: G 961 MET cc_start: -0.0574 (tpp) cc_final: -0.2993 (mtm) REVERT: G 1608 MET cc_start: 0.7434 (tmm) cc_final: 0.7208 (tmm) REVERT: G 1652 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8606 (mp0) REVERT: G 1676 LEU cc_start: 0.8181 (pt) cc_final: 0.7703 (tt) REVERT: G 1865 MET cc_start: 0.9037 (mpp) cc_final: 0.8567 (mpp) REVERT: G 2198 MET cc_start: 0.8512 (mmp) cc_final: 0.8065 (mmm) REVERT: G 4057 MET cc_start: 0.8387 (mmm) cc_final: 0.8178 (mmm) REVERT: G 4070 ASP cc_start: 0.8982 (m-30) cc_final: 0.8659 (t0) REVERT: G 4157 ASP cc_start: 0.7835 (t0) cc_final: 0.7363 (t0) REVERT: G 4674 GLU cc_start: 0.8423 (mm-30) cc_final: 0.7784 (tp30) REVERT: G 4682 GLU cc_start: 0.8957 (tp30) cc_final: 0.8333 (tm-30) REVERT: G 4698 LYS cc_start: 0.8818 (ptmt) cc_final: 0.7738 (mmtm) REVERT: G 4798 MET cc_start: 0.9304 (mmt) cc_final: 0.9009 (tpp) REVERT: G 4929 LEU cc_start: 0.8552 (mp) cc_final: 0.7858 (tt) REVERT: G 4977 THR cc_start: 0.9200 (m) cc_final: 0.8368 (t) REVERT: G 5036 LEU cc_start: 0.8234 (tp) cc_final: 0.8017 (tt) outliers start: 2 outliers final: 1 residues processed: 1237 average time/residue: 0.9624 time to fit residues: 2117.9040 Evaluate side-chains 891 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 890 time to evaluate : 8.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 6.9990 chunk 17 optimal weight: 4.9990 chunk 24 optimal weight: 0.8980 chunk 36 optimal weight: 20.0000 chunk 38 optimal weight: 20.0000 chunk 19 optimal weight: 5.9990 chunk 34 optimal weight: 5.9990 chunk 10 optimal weight: 20.0000 chunk 32 optimal weight: 5.9990 chunk 21 optimal weight: 20.0000 chunk 0 optimal weight: 40.0000 overall best weight: 4.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 20 GLN J 20 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS ** B 639 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1663 HIS B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B3976 ASN B4020 GLN B4201 ASN B4973 HIS B5006 GLN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 151 HIS E 201 ASN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 349 GLN ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 639 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1660 GLN E1663 HIS E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3830 GLN E3976 ASN E4201 ASN I 111 HIS ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1220 GLN ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1660 GLN I1663 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4201 ASN G 32 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 151 HIS ** G 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 349 GLN ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1660 GLN G1663 HIS G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3830 GLN G3976 ASN G4020 GLN G4201 ASN G4832 HIS G4973 HIS G5006 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7557 moved from start: 0.4091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 123012 Z= 0.271 Angle : 0.688 10.417 167720 Z= 0.349 Chirality : 0.041 0.273 19600 Planarity : 0.005 0.088 22092 Dihedral : 5.807 51.269 18056 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 12.77 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.70 % Favored : 88.15 % Rotamer: Outliers : 0.05 % Allowed : 3.62 % Favored : 96.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.46 (0.07), residues: 13356 helix: -0.56 (0.07), residues: 5812 sheet: -1.72 (0.15), residues: 1172 loop : -2.69 (0.07), residues: 6372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP G3661 HIS 0.009 0.001 HIS G 273 PHE 0.022 0.002 PHE B3669 TYR 0.036 0.002 TYR I1712 ARG 0.008 0.001 ARG B1661 *********************** 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 1190 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 1185 time to evaluate : 9.073 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: H 30 LEU cc_start: 0.8265 (tp) cc_final: 0.7976 (tp) REVERT: B 116 MET cc_start: 0.7217 (ptt) cc_final: 0.6650 (ptt) REVERT: B 137 LEU cc_start: 0.8004 (pt) cc_final: 0.7146 (pt) REVERT: B 322 LYS cc_start: 0.8560 (mmpt) cc_final: 0.8275 (tppt) REVERT: B 622 THR cc_start: 0.8875 (m) cc_final: 0.8659 (p) REVERT: B 675 LEU cc_start: 0.7674 (tp) cc_final: 0.7168 (tp) REVERT: B 924 MET cc_start: 0.7260 (mmp) cc_final: 0.7020 (ppp) REVERT: B 944 GLU cc_start: 0.7640 (mt-10) cc_final: 0.6884 (tp30) REVERT: B 960 MET cc_start: 0.7628 (mmt) cc_final: 0.7386 (mmt) REVERT: B 1186 ASP cc_start: 0.8557 (m-30) cc_final: 0.8274 (m-30) REVERT: B 1676 LEU cc_start: 0.8161 (pt) cc_final: 0.7694 (tt) REVERT: B 1707 LEU cc_start: 0.8786 (mt) cc_final: 0.8566 (mt) REVERT: B 1865 MET cc_start: 0.9079 (mpp) cc_final: 0.8490 (mpp) REVERT: B 2101 MET cc_start: 0.8860 (tmm) cc_final: 0.8597 (tmm) REVERT: B 2208 MET cc_start: 0.9117 (tpt) cc_final: 0.8874 (tpt) REVERT: B 2432 LEU cc_start: 0.8842 (tp) cc_final: 0.8577 (tt) REVERT: B 3875 MET cc_start: 0.8399 (mmm) cc_final: 0.8129 (mmt) REVERT: B 4047 MET cc_start: 0.8555 (ptm) cc_final: 0.8320 (ppp) REVERT: B 4048 LEU cc_start: 0.9328 (mt) cc_final: 0.8837 (mt) REVERT: B 4050 GLU cc_start: 0.8345 (tp30) cc_final: 0.7758 (tp30) REVERT: B 4057 MET cc_start: 0.8489 (mmm) cc_final: 0.8172 (mmm) REVERT: B 4070 ASP cc_start: 0.8878 (m-30) cc_final: 0.8556 (t0) REVERT: B 4674 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7877 (tp30) REVERT: B 4682 GLU cc_start: 0.9115 (tp30) cc_final: 0.8563 (tm-30) REVERT: B 4698 LYS cc_start: 0.8834 (ptmt) cc_final: 0.7690 (mmtm) REVERT: B 4796 MET cc_start: 0.9165 (tpp) cc_final: 0.8955 (tpp) REVERT: B 4798 MET cc_start: 0.9264 (mmt) cc_final: 0.9037 (tpp) REVERT: B 4818 MET cc_start: 0.7021 (ppp) cc_final: 0.6744 (ppp) REVERT: B 4929 LEU cc_start: 0.8617 (mp) cc_final: 0.7940 (tt) REVERT: B 4977 THR cc_start: 0.9187 (m) cc_final: 0.8648 (t) REVERT: B 5006 GLN cc_start: 0.8903 (mp10) cc_final: 0.8627 (mm110) REVERT: E 322 LYS cc_start: 0.8656 (mmpt) cc_final: 0.8368 (tppt) REVERT: E 622 THR cc_start: 0.8846 (m) cc_final: 0.8623 (p) REVERT: E 675 LEU cc_start: 0.7698 (tp) cc_final: 0.7181 (tp) REVERT: E 960 MET cc_start: 0.7401 (mmt) cc_final: 0.7132 (mmm) REVERT: E 1134 LEU cc_start: 0.8915 (mt) cc_final: 0.8556 (mt) REVERT: E 1608 MET cc_start: 0.7306 (tmm) cc_final: 0.7093 (tmm) REVERT: E 1676 LEU cc_start: 0.8181 (pt) cc_final: 0.7729 (tt) REVERT: E 1865 MET cc_start: 0.9031 (mpp) cc_final: 0.8473 (mpp) REVERT: E 2165 LEU cc_start: 0.8812 (mp) cc_final: 0.8587 (tt) REVERT: E 2170 MET cc_start: 0.5095 (tpt) cc_final: 0.4747 (mmm) REVERT: E 2250 MET cc_start: 0.9214 (tpt) cc_final: 0.8902 (tpt) REVERT: E 4001 MET cc_start: 0.9128 (mmt) cc_final: 0.8733 (mmp) REVERT: E 4057 MET cc_start: 0.8448 (mmm) cc_final: 0.8184 (mmm) REVERT: E 4070 ASP cc_start: 0.8948 (m-30) cc_final: 0.8666 (t0) REVERT: E 4157 ASP cc_start: 0.8120 (t0) cc_final: 0.6204 (t0) REVERT: E 4648 LEU cc_start: 0.8822 (pp) cc_final: 0.8555 (pp) REVERT: E 4674 GLU cc_start: 0.8331 (mm-30) cc_final: 0.7884 (tp30) REVERT: E 4682 GLU cc_start: 0.9105 (tp30) cc_final: 0.8427 (tm-30) REVERT: E 4698 LYS cc_start: 0.8798 (ptmt) cc_final: 0.7679 (mmtm) REVERT: E 4798 MET cc_start: 0.9281 (mmt) cc_final: 0.8897 (tpp) REVERT: E 4839 MET cc_start: 0.8659 (mmt) cc_final: 0.8404 (mmm) REVERT: E 4929 LEU cc_start: 0.8608 (mp) cc_final: 0.7848 (tt) REVERT: I 102 LEU cc_start: 0.9024 (mp) cc_final: 0.8298 (mp) REVERT: I 150 MET cc_start: 0.8285 (ttm) cc_final: 0.7719 (tmm) REVERT: I 317 ARG cc_start: 0.8226 (mmm160) cc_final: 0.7470 (mmm160) REVERT: I 322 LYS cc_start: 0.8492 (mmpt) cc_final: 0.8263 (tppt) REVERT: I 598 LYS cc_start: 0.8976 (mtmt) cc_final: 0.8713 (mtmt) REVERT: I 622 THR cc_start: 0.8815 (m) cc_final: 0.8598 (p) REVERT: I 675 LEU cc_start: 0.7629 (tp) cc_final: 0.7136 (tp) REVERT: I 1865 MET cc_start: 0.9043 (mpp) cc_final: 0.8452 (mpp) REVERT: I 2101 MET cc_start: 0.8875 (tmm) cc_final: 0.8619 (tmm) REVERT: I 2250 MET cc_start: 0.9225 (tpt) cc_final: 0.8946 (tpt) REVERT: I 3758 MET cc_start: 0.9258 (tpp) cc_final: 0.9050 (tpp) REVERT: I 3883 ASP cc_start: 0.7735 (t70) cc_final: 0.7497 (t70) REVERT: I 4070 ASP cc_start: 0.8850 (m-30) cc_final: 0.8569 (t0) REVERT: I 4157 ASP cc_start: 0.8173 (t0) cc_final: 0.7271 (t0) REVERT: I 4215 ARG cc_start: 0.8269 (tmm160) cc_final: 0.7948 (ttp80) REVERT: I 4674 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7900 (tp30) REVERT: I 4682 GLU cc_start: 0.9084 (tp30) cc_final: 0.8562 (tm-30) REVERT: I 4698 LYS cc_start: 0.8807 (ptmt) cc_final: 0.7953 (mmpt) REVERT: I 4818 MET cc_start: 0.6958 (ppp) cc_final: 0.6677 (ppp) REVERT: I 4929 LEU cc_start: 0.8585 (mp) cc_final: 0.7861 (tt) REVERT: G 19 GLU cc_start: 0.7243 (mp0) cc_final: 0.6673 (mp0) REVERT: G 322 LYS cc_start: 0.8778 (mmpt) cc_final: 0.8533 (tppt) REVERT: G 599 VAL cc_start: 0.9363 (m) cc_final: 0.9155 (t) REVERT: G 622 THR cc_start: 0.8913 (m) cc_final: 0.8681 (p) REVERT: G 675 LEU cc_start: 0.7624 (tp) cc_final: 0.7135 (tp) REVERT: G 960 MET cc_start: 0.7641 (mmt) cc_final: 0.7422 (mmt) REVERT: G 1134 LEU cc_start: 0.8749 (mt) cc_final: 0.8521 (mt) REVERT: G 1608 MET cc_start: 0.7324 (tmm) cc_final: 0.7099 (tmm) REVERT: G 1676 LEU cc_start: 0.8176 (pt) cc_final: 0.7703 (tt) REVERT: G 1865 MET cc_start: 0.9057 (mpp) cc_final: 0.8519 (mpp) REVERT: G 2165 LEU cc_start: 0.8821 (mp) cc_final: 0.8577 (tt) REVERT: G 3758 MET cc_start: 0.9249 (tpp) cc_final: 0.9039 (tpp) REVERT: G 4001 MET cc_start: 0.8946 (mmm) cc_final: 0.8727 (mmm) REVERT: G 4057 MET cc_start: 0.8371 (mmm) cc_final: 0.8099 (mmm) REVERT: G 4070 ASP cc_start: 0.8938 (m-30) cc_final: 0.8629 (t0) REVERT: G 4080 TYR cc_start: 0.5174 (p90) cc_final: 0.4926 (p90) REVERT: G 4648 LEU cc_start: 0.8798 (pp) cc_final: 0.8482 (pp) REVERT: G 4674 GLU cc_start: 0.8265 (mm-30) cc_final: 0.7830 (tp30) REVERT: G 4682 GLU cc_start: 0.9041 (tp30) cc_final: 0.8424 (tm-30) REVERT: G 4698 LYS cc_start: 0.8797 (ptmt) cc_final: 0.7685 (mmtm) REVERT: G 4798 MET cc_start: 0.9269 (mmt) cc_final: 0.8873 (tpp) REVERT: G 4929 LEU cc_start: 0.8614 (mp) cc_final: 0.7945 (tt) outliers start: 5 outliers final: 2 residues processed: 1190 average time/residue: 0.9562 time to fit residues: 2035.7273 Evaluate side-chains 892 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 890 time to evaluate : 8.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 0.0570 chunk 15 optimal weight: 20.0000 chunk 32 optimal weight: 6.9990 chunk 26 optimal weight: 30.0000 chunk 0 optimal weight: 40.0000 chunk 19 optimal weight: 9.9990 chunk 34 optimal weight: 7.9990 chunk 9 optimal weight: 0.0370 chunk 13 optimal weight: 5.9990 chunk 7 optimal weight: 8.9990 chunk 22 optimal weight: 7.9990 overall best weight: 4.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 20 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 597 HIS ** B 639 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1663 HIS B1665 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN ** B3946 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3976 ASN B4020 GLN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E 639 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 678 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2169 GLN E3781 GLN E3830 GLN E3976 ASN ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1660 GLN I1663 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4020 GLN G 105 HIS ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 201 ASN ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1663 HIS G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2169 GLN G3781 GLN G3830 GLN G3976 ASN G4020 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 moved from start: 0.4439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 123012 Z= 0.245 Angle : 0.665 11.456 167720 Z= 0.335 Chirality : 0.040 0.312 19600 Planarity : 0.005 0.087 22092 Dihedral : 5.675 50.251 18056 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 12.88 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.93 % Favored : 87.92 % Rotamer: Outliers : 0.02 % Allowed : 2.75 % Favored : 97.23 % 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: -2.22 (0.07), residues: 13356 helix: -0.29 (0.07), residues: 5836 sheet: -1.56 (0.16), residues: 1056 loop : -2.65 (0.07), residues: 6464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP E3661 HIS 0.013 0.001 HIS G 105 PHE 0.026 0.002 PHE B4784 TYR 0.033 0.002 TYR I1712 ARG 0.015 0.001 ARG B2140 *********************** 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 1165 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1163 time to evaluate : 8.286 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: H 30 LEU cc_start: 0.8258 (tp) cc_final: 0.7924 (tp) REVERT: B 116 MET cc_start: 0.7061 (ptt) cc_final: 0.6680 (ptt) REVERT: B 137 LEU cc_start: 0.7817 (pt) cc_final: 0.7121 (pt) REVERT: B 150 MET cc_start: 0.9083 (ttm) cc_final: 0.8873 (ttm) REVERT: B 196 MET cc_start: 0.7941 (mmt) cc_final: 0.7563 (mmm) REVERT: B 322 LYS cc_start: 0.8603 (mmpt) cc_final: 0.8255 (tppt) REVERT: B 675 LEU cc_start: 0.7741 (tp) cc_final: 0.7387 (tp) REVERT: B 1100 MET cc_start: 0.7473 (mmt) cc_final: 0.7061 (mmt) REVERT: B 1676 LEU cc_start: 0.8198 (pt) cc_final: 0.7726 (tt) REVERT: B 1707 LEU cc_start: 0.8707 (mt) cc_final: 0.8439 (mt) REVERT: B 1865 MET cc_start: 0.9077 (mpp) cc_final: 0.8488 (mpp) REVERT: B 2165 LEU cc_start: 0.8901 (mp) cc_final: 0.8619 (tt) REVERT: B 3696 ASP cc_start: 0.8079 (t0) cc_final: 0.7788 (t0) REVERT: B 3875 MET cc_start: 0.8447 (mmm) cc_final: 0.8200 (mmt) REVERT: B 4047 MET cc_start: 0.8603 (ptm) cc_final: 0.8315 (ppp) REVERT: B 4050 GLU cc_start: 0.8324 (tp30) cc_final: 0.7708 (tp30) REVERT: B 4057 MET cc_start: 0.8450 (mmm) cc_final: 0.8086 (mmm) REVERT: B 4070 ASP cc_start: 0.8946 (m-30) cc_final: 0.8601 (t0) REVERT: B 4097 MET cc_start: 0.8518 (tpt) cc_final: 0.7701 (tpp) REVERT: B 4104 THR cc_start: 0.7485 (m) cc_final: 0.6748 (m) REVERT: B 4245 MET cc_start: 0.8071 (tpp) cc_final: 0.7768 (mmt) REVERT: B 4674 GLU cc_start: 0.8228 (mm-30) cc_final: 0.7806 (tp30) REVERT: B 4676 GLU cc_start: 0.8830 (pm20) cc_final: 0.8542 (pm20) REVERT: B 4682 GLU cc_start: 0.9129 (tp30) cc_final: 0.8566 (tm-30) REVERT: B 4698 LYS cc_start: 0.8712 (ptmt) cc_final: 0.7637 (mmtm) REVERT: B 4798 MET cc_start: 0.9210 (mmt) cc_final: 0.8809 (tpp) REVERT: B 4818 MET cc_start: 0.6963 (ppp) cc_final: 0.6663 (ppp) REVERT: B 4929 LEU cc_start: 0.8588 (mp) cc_final: 0.7944 (tt) REVERT: E 196 MET cc_start: 0.8017 (mmt) cc_final: 0.7741 (mmm) REVERT: E 322 LYS cc_start: 0.8658 (mmpt) cc_final: 0.8343 (tppt) REVERT: E 483 MET cc_start: 0.8810 (tpp) cc_final: 0.8462 (tpt) REVERT: E 622 THR cc_start: 0.8837 (m) cc_final: 0.8618 (p) REVERT: E 675 LEU cc_start: 0.7796 (tp) cc_final: 0.7431 (tp) REVERT: E 960 MET cc_start: 0.7489 (mmt) cc_final: 0.7216 (mmt) REVERT: E 961 MET cc_start: -0.2224 (tpp) cc_final: -0.3705 (mtm) REVERT: E 1100 MET cc_start: 0.7671 (mmp) cc_final: 0.7409 (mmp) REVERT: E 1134 LEU cc_start: 0.8865 (mt) cc_final: 0.8552 (mt) REVERT: E 1674 CYS cc_start: 0.8788 (t) cc_final: 0.8375 (p) REVERT: E 1676 LEU cc_start: 0.8186 (pt) cc_final: 0.7714 (tt) REVERT: E 1865 MET cc_start: 0.9055 (mpp) cc_final: 0.8308 (mpp) REVERT: E 2165 LEU cc_start: 0.8784 (mp) cc_final: 0.8579 (tt) REVERT: E 3893 GLU cc_start: 0.8024 (tm-30) cc_final: 0.7498 (tp30) REVERT: E 3999 MET cc_start: 0.8733 (mmp) cc_final: 0.8131 (mmm) REVERT: E 4000 MET cc_start: 0.8593 (mpp) cc_final: 0.8295 (mmt) REVERT: E 4001 MET cc_start: 0.9127 (mmt) cc_final: 0.8836 (mmm) REVERT: E 4026 MET cc_start: 0.9263 (tmm) cc_final: 0.9057 (tmm) REVERT: E 4057 MET cc_start: 0.8468 (mmm) cc_final: 0.8135 (mmm) REVERT: E 4070 ASP cc_start: 0.8935 (m-30) cc_final: 0.8639 (t0) REVERT: E 4157 ASP cc_start: 0.8086 (t0) cc_final: 0.6949 (t0) REVERT: E 4245 MET cc_start: 0.7983 (tpp) cc_final: 0.7709 (mmt) REVERT: E 4648 LEU cc_start: 0.8856 (pp) cc_final: 0.8512 (pp) REVERT: E 4674 GLU cc_start: 0.8262 (mm-30) cc_final: 0.7837 (tp30) REVERT: E 4682 GLU cc_start: 0.9101 (tp30) cc_final: 0.8554 (tm-30) REVERT: E 4698 LYS cc_start: 0.8761 (ptmt) cc_final: 0.7675 (mmtm) REVERT: E 4798 MET cc_start: 0.9264 (mmt) cc_final: 0.8901 (tpp) REVERT: E 4839 MET cc_start: 0.8671 (mmt) cc_final: 0.8387 (mmm) REVERT: E 4966 ASP cc_start: 0.8958 (p0) cc_final: 0.8733 (p0) REVERT: E 4977 THR cc_start: 0.9095 (m) cc_final: 0.8438 (t) REVERT: I 137 LEU cc_start: 0.7975 (pt) cc_final: 0.7769 (pt) REVERT: I 317 ARG cc_start: 0.8252 (mmm160) cc_final: 0.7466 (mmm160) REVERT: I 322 LYS cc_start: 0.8461 (mmpt) cc_final: 0.8257 (tppt) REVERT: I 598 LYS cc_start: 0.8954 (mtmt) cc_final: 0.8626 (mtmt) REVERT: I 606 LEU cc_start: 0.9338 (tp) cc_final: 0.9042 (tt) REVERT: I 622 THR cc_start: 0.8831 (m) cc_final: 0.8601 (p) REVERT: I 675 LEU cc_start: 0.7690 (tp) cc_final: 0.7183 (tp) REVERT: I 1865 MET cc_start: 0.9063 (mpp) cc_final: 0.8469 (mpp) REVERT: I 2165 LEU cc_start: 0.8856 (mp) cc_final: 0.8594 (tt) REVERT: I 3696 ASP cc_start: 0.8154 (t0) cc_final: 0.7817 (t0) REVERT: I 3883 ASP cc_start: 0.7673 (t70) cc_final: 0.7440 (t70) REVERT: I 3893 GLU cc_start: 0.8066 (tm-30) cc_final: 0.7559 (tp30) REVERT: I 4070 ASP cc_start: 0.8809 (m-30) cc_final: 0.8551 (t0) REVERT: I 4161 ARG cc_start: 0.8928 (mmt-90) cc_final: 0.8661 (mmt-90) REVERT: I 4215 ARG cc_start: 0.8151 (tmm160) cc_final: 0.7880 (ttp80) REVERT: I 4245 MET cc_start: 0.7987 (tpp) cc_final: 0.7767 (mmt) REVERT: I 4648 LEU cc_start: 0.8758 (pp) cc_final: 0.8457 (pp) REVERT: I 4674 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7828 (tp30) REVERT: I 4682 GLU cc_start: 0.9072 (tp30) cc_final: 0.8459 (tm-30) REVERT: I 4698 LYS cc_start: 0.8826 (ptmt) cc_final: 0.7943 (mmpt) REVERT: I 4818 MET cc_start: 0.7005 (ppp) cc_final: 0.6675 (ppp) REVERT: I 4966 ASP cc_start: 0.8986 (p0) cc_final: 0.8755 (p0) REVERT: I 4977 THR cc_start: 0.9149 (m) cc_final: 0.8494 (t) REVERT: G 19 GLU cc_start: 0.7217 (mp0) cc_final: 0.6555 (mp0) REVERT: G 135 VAL cc_start: 0.9025 (t) cc_final: 0.8795 (p) REVERT: G 322 LYS cc_start: 0.8728 (mmpt) cc_final: 0.8475 (tppt) REVERT: G 622 THR cc_start: 0.8896 (m) cc_final: 0.8675 (p) REVERT: G 675 LEU cc_start: 0.7728 (tp) cc_final: 0.7379 (tp) REVERT: G 1100 MET cc_start: 0.7477 (mmt) cc_final: 0.7158 (mmt) REVERT: G 1134 LEU cc_start: 0.8858 (mt) cc_final: 0.8568 (mt) REVERT: G 1186 ASP cc_start: 0.8590 (m-30) cc_final: 0.8295 (m-30) REVERT: G 1649 ASP cc_start: 0.7504 (t0) cc_final: 0.7155 (t0) REVERT: G 1676 LEU cc_start: 0.8190 (pt) cc_final: 0.7741 (tt) REVERT: G 1865 MET cc_start: 0.9040 (mpp) cc_final: 0.8457 (mpp) REVERT: G 2198 MET cc_start: 0.7588 (tpt) cc_final: 0.6771 (tpp) REVERT: G 3758 MET cc_start: 0.9253 (tpp) cc_final: 0.9050 (tpp) REVERT: G 4047 MET cc_start: 0.8608 (ptm) cc_final: 0.8050 (ppp) REVERT: G 4057 MET cc_start: 0.8369 (mmm) cc_final: 0.8012 (mmm) REVERT: G 4070 ASP cc_start: 0.8917 (m-30) cc_final: 0.8632 (t0) REVERT: G 4080 TYR cc_start: 0.5424 (p90) cc_final: 0.4967 (p90) REVERT: G 4648 LEU cc_start: 0.8762 (pp) cc_final: 0.8414 (pp) REVERT: G 4674 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7822 (tp30) REVERT: G 4682 GLU cc_start: 0.9036 (tp30) cc_final: 0.8556 (tm-30) REVERT: G 4698 LYS cc_start: 0.8758 (ptmt) cc_final: 0.7681 (mmtm) REVERT: G 4798 MET cc_start: 0.9245 (mmt) cc_final: 0.8845 (tpp) REVERT: G 4929 LEU cc_start: 0.8673 (mp) cc_final: 0.7821 (tt) outliers start: 2 outliers final: 2 residues processed: 1165 average time/residue: 0.9263 time to fit residues: 1928.9417 Evaluate side-chains 866 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 864 time to evaluate : 8.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 5.9990 chunk 38 optimal weight: 10.0000 chunk 32 optimal weight: 6.9990 chunk 17 optimal weight: 5.9990 chunk 3 optimal weight: 9.9990 chunk 12 optimal weight: 7.9990 chunk 20 optimal weight: 40.0000 chunk 37 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 22 optimal weight: 20.0000 chunk 28 optimal weight: 0.0270 overall best weight: 4.8046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 20 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 151 HIS B 201 ASN ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 278 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1220 GLN ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2169 GLN ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B3976 ASN B4020 GLN E 32 GLN E 105 HIS ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1220 GLN ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1665 HIS E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3830 GLN E3976 ASN ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1665 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2169 GLN I2858 GLN ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4020 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 597 HIS ** G 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1665 HIS G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3830 GLN G3976 ASN G4020 GLN G4223 ASN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7588 moved from start: 0.4829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 123012 Z= 0.271 Angle : 0.693 12.506 167720 Z= 0.349 Chirality : 0.041 0.331 19600 Planarity : 0.005 0.088 22092 Dihedral : 5.719 50.175 18056 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 13.84 Ramachandran Plot: Outliers : 0.15 % Allowed : 12.63 % Favored : 87.22 % Rotamer: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.16 (0.07), residues: 13356 helix: -0.22 (0.07), residues: 5796 sheet: -1.55 (0.16), residues: 1116 loop : -2.63 (0.07), residues: 6444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP G3661 HIS 0.020 0.002 HIS E 105 PHE 0.032 0.002 PHE I 314 TYR 0.036 0.002 TYR I1712 ARG 0.012 0.001 ARG E2140 *********************** 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 1108 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1108 time to evaluate : 9.178 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: H 30 LEU cc_start: 0.8099 (tp) cc_final: 0.7758 (tp) REVERT: B 116 MET cc_start: 0.6934 (ptt) cc_final: 0.6504 (ptt) REVERT: B 137 LEU cc_start: 0.7706 (pt) cc_final: 0.7024 (pt) REVERT: B 322 LYS cc_start: 0.8531 (mmpt) cc_final: 0.8142 (tppt) REVERT: B 562 GLU cc_start: 0.8551 (tp30) cc_final: 0.8107 (tp30) REVERT: B 675 LEU cc_start: 0.7804 (tp) cc_final: 0.7446 (tp) REVERT: B 961 MET cc_start: -0.0870 (ttp) cc_final: -0.3031 (tpp) REVERT: B 1674 CYS cc_start: 0.8775 (t) cc_final: 0.8348 (p) REVERT: B 1865 MET cc_start: 0.9098 (mpp) cc_final: 0.8316 (mpp) REVERT: B 2165 LEU cc_start: 0.8942 (mp) cc_final: 0.8697 (tt) REVERT: B 2228 MET cc_start: 0.8932 (mtm) cc_final: 0.8694 (ttm) REVERT: B 2432 LEU cc_start: 0.9059 (tp) cc_final: 0.8451 (tt) REVERT: B 3875 MET cc_start: 0.8524 (mmm) cc_final: 0.8266 (mmt) REVERT: B 4047 MET cc_start: 0.8612 (ptm) cc_final: 0.8375 (ppp) REVERT: B 4050 GLU cc_start: 0.8289 (tp30) cc_final: 0.7905 (tp30) REVERT: B 4057 MET cc_start: 0.8469 (mmm) cc_final: 0.8167 (mmm) REVERT: B 4070 ASP cc_start: 0.8936 (m-30) cc_final: 0.8665 (t0) REVERT: B 4097 MET cc_start: 0.8594 (tpt) cc_final: 0.7649 (tpp) REVERT: B 4674 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7807 (tp30) REVERT: B 4682 GLU cc_start: 0.9167 (tp30) cc_final: 0.8641 (tm-30) REVERT: B 4698 LYS cc_start: 0.8739 (ptmt) cc_final: 0.7648 (mmtm) REVERT: B 4796 MET cc_start: 0.9134 (tpp) cc_final: 0.8891 (tpp) REVERT: B 4798 MET cc_start: 0.9218 (mmt) cc_final: 0.8776 (tpp) REVERT: B 4818 MET cc_start: 0.6978 (ppp) cc_final: 0.6653 (ppp) REVERT: B 4929 LEU cc_start: 0.8584 (mp) cc_final: 0.7936 (tt) REVERT: E 322 LYS cc_start: 0.8666 (mmpt) cc_final: 0.8389 (tppt) REVERT: E 675 LEU cc_start: 0.7893 (tp) cc_final: 0.7577 (tp) REVERT: E 960 MET cc_start: 0.7611 (mmt) cc_final: 0.7383 (mmt) REVERT: E 1100 MET cc_start: 0.7775 (mmp) cc_final: 0.7560 (mmp) REVERT: E 1134 LEU cc_start: 0.8898 (mt) cc_final: 0.8570 (mt) REVERT: E 1674 CYS cc_start: 0.8746 (t) cc_final: 0.8335 (p) REVERT: E 1865 MET cc_start: 0.9101 (mpp) cc_final: 0.8317 (mpp) REVERT: E 3875 MET cc_start: 0.8403 (mmm) cc_final: 0.8163 (mmt) REVERT: E 3893 GLU cc_start: 0.8032 (tm-30) cc_final: 0.7478 (tp30) REVERT: E 3999 MET cc_start: 0.8342 (mmp) cc_final: 0.7763 (mmm) REVERT: E 4001 MET cc_start: 0.9093 (mmt) cc_final: 0.8667 (mmp) REVERT: E 4057 MET cc_start: 0.8518 (mmm) cc_final: 0.8193 (mmm) REVERT: E 4070 ASP cc_start: 0.8901 (m-30) cc_final: 0.8608 (t0) REVERT: E 4245 MET cc_start: 0.8108 (tpp) cc_final: 0.7894 (mmt) REVERT: E 4648 LEU cc_start: 0.8817 (pp) cc_final: 0.8501 (pp) REVERT: E 4674 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7842 (tp30) REVERT: E 4682 GLU cc_start: 0.9146 (tp30) cc_final: 0.8576 (tm-30) REVERT: E 4698 LYS cc_start: 0.8805 (ptmt) cc_final: 0.7728 (mmtm) REVERT: E 4798 MET cc_start: 0.9217 (mmt) cc_final: 0.8828 (tpp) REVERT: E 4839 MET cc_start: 0.8690 (mmt) cc_final: 0.8446 (mmm) REVERT: E 4929 LEU cc_start: 0.8927 (mt) cc_final: 0.8324 (tt) REVERT: I 322 LYS cc_start: 0.8462 (mmpt) cc_final: 0.8197 (tppt) REVERT: I 598 LYS cc_start: 0.8945 (mtmt) cc_final: 0.8663 (mtmt) REVERT: I 675 LEU cc_start: 0.7813 (tp) cc_final: 0.7457 (tp) REVERT: I 941 MET cc_start: 0.4314 (mpp) cc_final: 0.3328 (mmm) REVERT: I 1674 CYS cc_start: 0.8732 (t) cc_final: 0.8443 (p) REVERT: I 2165 LEU cc_start: 0.8915 (mp) cc_final: 0.8695 (tt) REVERT: I 2874 MET cc_start: 0.0415 (tpp) cc_final: 0.0039 (tpt) REVERT: I 3875 MET cc_start: 0.8402 (mmm) cc_final: 0.7993 (mmt) REVERT: I 3883 ASP cc_start: 0.7636 (t70) cc_final: 0.7399 (t70) REVERT: I 3893 GLU cc_start: 0.8061 (tm-30) cc_final: 0.7531 (tp30) REVERT: I 4047 MET cc_start: 0.8529 (ptm) cc_final: 0.8241 (ppp) REVERT: I 4070 ASP cc_start: 0.8815 (m-30) cc_final: 0.8543 (t0) REVERT: I 4161 ARG cc_start: 0.8974 (mmt-90) cc_final: 0.8685 (mmt-90) REVERT: I 4212 GLU cc_start: 0.8020 (tp30) cc_final: 0.7780 (tp30) REVERT: I 4215 ARG cc_start: 0.8158 (tmm160) cc_final: 0.7904 (ttp80) REVERT: I 4648 LEU cc_start: 0.8832 (pp) cc_final: 0.8503 (pp) REVERT: I 4674 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7817 (tp30) REVERT: I 4682 GLU cc_start: 0.9096 (tp30) cc_final: 0.8563 (tm-30) REVERT: I 4796 MET cc_start: 0.9063 (tpp) cc_final: 0.8687 (tpp) REVERT: I 4818 MET cc_start: 0.7006 (ppp) cc_final: 0.6658 (ppp) REVERT: I 4929 LEU cc_start: 0.8911 (mt) cc_final: 0.8325 (tt) REVERT: I 4977 THR cc_start: 0.9134 (m) cc_final: 0.8385 (t) REVERT: G 19 GLU cc_start: 0.7166 (mp0) cc_final: 0.6538 (mp0) REVERT: G 322 LYS cc_start: 0.8798 (mmpt) cc_final: 0.8422 (tppt) REVERT: G 334 MET cc_start: 0.5862 (mmt) cc_final: 0.5537 (mmt) REVERT: G 675 LEU cc_start: 0.7875 (tp) cc_final: 0.7542 (tp) REVERT: G 960 MET cc_start: 0.7138 (mmt) cc_final: 0.6779 (mmm) REVERT: G 961 MET cc_start: -0.0477 (tpp) cc_final: -0.3274 (mtm) REVERT: G 1100 MET cc_start: 0.7164 (mmt) cc_final: 0.6891 (mmt) REVERT: G 1134 LEU cc_start: 0.8868 (mt) cc_final: 0.8653 (mt) REVERT: G 1608 MET cc_start: 0.7286 (tmm) cc_final: 0.7085 (tmm) REVERT: G 1649 ASP cc_start: 0.7654 (t0) cc_final: 0.7322 (t0) REVERT: G 1674 CYS cc_start: 0.8715 (t) cc_final: 0.8305 (p) REVERT: G 1865 MET cc_start: 0.9101 (mpp) cc_final: 0.8316 (mpp) REVERT: G 3696 ASP cc_start: 0.8030 (t0) cc_final: 0.7704 (t0) REVERT: G 3875 MET cc_start: 0.8431 (mmm) cc_final: 0.8193 (mmt) REVERT: G 4047 MET cc_start: 0.8607 (ptm) cc_final: 0.8184 (ppp) REVERT: G 4057 MET cc_start: 0.8402 (mmm) cc_final: 0.8057 (mmm) REVERT: G 4070 ASP cc_start: 0.8883 (m-30) cc_final: 0.8599 (t0) REVERT: G 4648 LEU cc_start: 0.8783 (pp) cc_final: 0.8473 (pp) REVERT: G 4674 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7820 (tp30) REVERT: G 4682 GLU cc_start: 0.9105 (tp30) cc_final: 0.8563 (tm-30) REVERT: G 4698 LYS cc_start: 0.8772 (ptmt) cc_final: 0.7680 (mmtm) REVERT: G 4796 MET cc_start: 0.9073 (tpp) cc_final: 0.8669 (tpp) REVERT: G 4798 MET cc_start: 0.9239 (mmt) cc_final: 0.8825 (tpp) REVERT: G 4929 LEU cc_start: 0.8699 (mp) cc_final: 0.7839 (tt) REVERT: G 4977 THR cc_start: 0.9228 (m) cc_final: 0.8746 (t) outliers start: 0 outliers final: 0 residues processed: 1108 average time/residue: 0.9486 time to fit residues: 1883.9318 Evaluate side-chains 838 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 838 time to evaluate : 8.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 21 optimal weight: 8.9990 chunk 32 optimal weight: 7.9990 chunk 38 optimal weight: 0.0060 chunk 24 optimal weight: 5.9990 chunk 23 optimal weight: 6.9990 chunk 17 optimal weight: 6.9990 chunk 15 optimal weight: 10.0000 chunk 11 optimal weight: 20.0000 chunk 7 optimal weight: 0.0970 chunk 26 optimal weight: 6.9990 chunk 19 optimal weight: 3.9990 overall best weight: 3.4200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 735 GLN ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1660 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2883 HIS ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN B3830 GLN B3976 ASN B4020 GLN E 111 HIS ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 735 GLN ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3830 GLN E3976 ASN ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 349 GLN ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 735 GLN ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4020 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 735 GLN ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3830 GLN G3976 ASN G4020 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 moved from start: 0.4999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 123012 Z= 0.213 Angle : 0.650 12.796 167720 Z= 0.325 Chirality : 0.040 0.362 19600 Planarity : 0.004 0.078 22092 Dihedral : 5.534 49.783 18056 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 12.49 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.55 % Favored : 88.30 % Rotamer: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.95 (0.07), residues: 13356 helix: -0.03 (0.07), residues: 5792 sheet: -1.49 (0.16), residues: 1116 loop : -2.53 (0.08), residues: 6448 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP I3661 HIS 0.007 0.001 HIS I2204 PHE 0.023 0.002 PHE E1836 TYR 0.034 0.001 TYR I1712 ARG 0.012 0.000 ARG J 13 *********************** 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 1109 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1109 time to evaluate : 8.585 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: H 30 LEU cc_start: 0.8159 (tp) cc_final: 0.7847 (tp) REVERT: B 116 MET cc_start: 0.6791 (ptt) cc_final: 0.6402 (ptt) REVERT: B 137 LEU cc_start: 0.7570 (pt) cc_final: 0.6966 (pt) REVERT: B 322 LYS cc_start: 0.8504 (mmpt) cc_final: 0.8129 (tppt) REVERT: B 562 GLU cc_start: 0.8492 (tp30) cc_final: 0.8060 (tp30) REVERT: B 675 LEU cc_start: 0.7613 (tp) cc_final: 0.7317 (tp) REVERT: B 1661 ARG cc_start: 0.8992 (tpp80) cc_final: 0.8505 (tpm170) REVERT: B 1865 MET cc_start: 0.9066 (mpp) cc_final: 0.8284 (mpp) REVERT: B 2165 LEU cc_start: 0.8906 (mp) cc_final: 0.8682 (tt) REVERT: B 2432 LEU cc_start: 0.9029 (tp) cc_final: 0.8405 (tt) REVERT: B 3758 MET cc_start: 0.9259 (tpp) cc_final: 0.9049 (tpp) REVERT: B 3875 MET cc_start: 0.8509 (mmm) cc_final: 0.8206 (mmt) REVERT: B 4047 MET cc_start: 0.8634 (ptm) cc_final: 0.8394 (ppp) REVERT: B 4050 GLU cc_start: 0.8294 (tp30) cc_final: 0.7920 (tp30) REVERT: B 4057 MET cc_start: 0.8525 (mmm) cc_final: 0.8201 (mmm) REVERT: B 4070 ASP cc_start: 0.8876 (m-30) cc_final: 0.8625 (t0) REVERT: B 4097 MET cc_start: 0.8505 (tpt) cc_final: 0.7805 (tpp) REVERT: B 4245 MET cc_start: 0.8126 (tpp) cc_final: 0.7762 (mmt) REVERT: B 4674 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7670 (tp30) REVERT: B 4682 GLU cc_start: 0.9110 (tp30) cc_final: 0.8538 (tm-30) REVERT: B 4698 LYS cc_start: 0.8703 (ptmt) cc_final: 0.7616 (mmtm) REVERT: B 4796 MET cc_start: 0.9174 (tpp) cc_final: 0.8865 (tpp) REVERT: B 4798 MET cc_start: 0.9207 (mmt) cc_final: 0.8778 (tpp) REVERT: B 4818 MET cc_start: 0.6937 (ppp) cc_final: 0.6602 (ppp) REVERT: B 4929 LEU cc_start: 0.8646 (mp) cc_final: 0.7853 (tt) REVERT: B 4956 THR cc_start: 0.8136 (m) cc_final: 0.7878 (p) REVERT: E 322 LYS cc_start: 0.8678 (mmpt) cc_final: 0.8462 (tppt) REVERT: E 675 LEU cc_start: 0.7748 (tp) cc_final: 0.7424 (tp) REVERT: E 941 MET cc_start: 0.3995 (mpp) cc_final: 0.3021 (mmm) REVERT: E 1100 MET cc_start: 0.7790 (mmp) cc_final: 0.7541 (mmp) REVERT: E 1134 LEU cc_start: 0.8935 (mt) cc_final: 0.8554 (mt) REVERT: E 1674 CYS cc_start: 0.8730 (t) cc_final: 0.8344 (p) REVERT: E 1865 MET cc_start: 0.9059 (mpp) cc_final: 0.8290 (mpp) REVERT: E 2228 MET cc_start: 0.9115 (ttm) cc_final: 0.8397 (tpp) REVERT: E 2432 LEU cc_start: 0.9031 (tp) cc_final: 0.8828 (tt) REVERT: E 3999 MET cc_start: 0.8229 (mmp) cc_final: 0.7636 (mmm) REVERT: E 4001 MET cc_start: 0.9029 (mmt) cc_final: 0.8606 (mmp) REVERT: E 4057 MET cc_start: 0.8503 (mmm) cc_final: 0.8193 (mmm) REVERT: E 4070 ASP cc_start: 0.8875 (m-30) cc_final: 0.8640 (t0) REVERT: E 4245 MET cc_start: 0.8073 (tpp) cc_final: 0.7666 (mmt) REVERT: E 4648 LEU cc_start: 0.8838 (pp) cc_final: 0.8519 (pp) REVERT: E 4674 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7795 (tp30) REVERT: E 4682 GLU cc_start: 0.9042 (tp30) cc_final: 0.8588 (tm-30) REVERT: E 4698 LYS cc_start: 0.8741 (ptmt) cc_final: 0.7641 (mmtm) REVERT: E 4796 MET cc_start: 0.9015 (tpp) cc_final: 0.8750 (tpp) REVERT: E 4798 MET cc_start: 0.9240 (mmt) cc_final: 0.8837 (tpp) REVERT: E 4839 MET cc_start: 0.8663 (mmt) cc_final: 0.8392 (mmm) REVERT: E 4929 LEU cc_start: 0.8861 (mt) cc_final: 0.8098 (tt) REVERT: E 4993 MET cc_start: 0.8190 (ttt) cc_final: 0.7886 (ttt) REVERT: I 322 LYS cc_start: 0.8555 (mmpt) cc_final: 0.8230 (tppt) REVERT: I 675 LEU cc_start: 0.7770 (tp) cc_final: 0.7444 (tp) REVERT: I 941 MET cc_start: 0.4250 (mpp) cc_final: 0.3273 (mmm) REVERT: I 961 MET cc_start: -0.1625 (tpp) cc_final: -0.4298 (ptt) REVERT: I 1100 MET cc_start: 0.7747 (mmp) cc_final: 0.7441 (mmp) REVERT: I 1865 MET cc_start: 0.9081 (mpp) cc_final: 0.8286 (mpp) REVERT: I 2432 LEU cc_start: 0.9030 (tp) cc_final: 0.8824 (tt) REVERT: I 2874 MET cc_start: 0.0029 (tpp) cc_final: -0.0272 (tpt) REVERT: I 3758 MET cc_start: 0.9230 (tpp) cc_final: 0.9008 (tpp) REVERT: I 3875 MET cc_start: 0.8423 (mmm) cc_final: 0.8136 (mmt) REVERT: I 3883 ASP cc_start: 0.7556 (t70) cc_final: 0.7320 (t70) REVERT: I 4001 MET cc_start: 0.9240 (mmt) cc_final: 0.8803 (mmm) REVERT: I 4047 MET cc_start: 0.8590 (ptm) cc_final: 0.8302 (ppp) REVERT: I 4070 ASP cc_start: 0.8798 (m-30) cc_final: 0.8596 (t0) REVERT: I 4212 GLU cc_start: 0.7912 (tp30) cc_final: 0.7509 (tp30) REVERT: I 4215 ARG cc_start: 0.8123 (tmm160) cc_final: 0.7831 (ttp80) REVERT: I 4245 MET cc_start: 0.8017 (tpp) cc_final: 0.7751 (mmt) REVERT: I 4648 LEU cc_start: 0.8840 (pp) cc_final: 0.8539 (pp) REVERT: I 4674 GLU cc_start: 0.8081 (mm-30) cc_final: 0.7681 (tp30) REVERT: I 4682 GLU cc_start: 0.9034 (tp30) cc_final: 0.8578 (tm-30) REVERT: I 4818 MET cc_start: 0.6960 (ppp) cc_final: 0.6628 (ppp) REVERT: I 4929 LEU cc_start: 0.8885 (mt) cc_final: 0.8204 (tt) REVERT: G 19 GLU cc_start: 0.6973 (mp0) cc_final: 0.6240 (mp0) REVERT: G 322 LYS cc_start: 0.8941 (mmpt) cc_final: 0.8490 (tppt) REVERT: G 675 LEU cc_start: 0.7759 (tp) cc_final: 0.7477 (tp) REVERT: G 941 MET cc_start: 0.4022 (mpp) cc_final: 0.3134 (mmm) REVERT: G 1134 LEU cc_start: 0.8829 (mt) cc_final: 0.8595 (mt) REVERT: G 1674 CYS cc_start: 0.8746 (t) cc_final: 0.8310 (p) REVERT: G 1865 MET cc_start: 0.9083 (mpp) cc_final: 0.8291 (mpp) REVERT: G 2874 MET cc_start: 0.0463 (tpp) cc_final: 0.0013 (tpt) REVERT: G 3758 MET cc_start: 0.9218 (tpp) cc_final: 0.8998 (tpp) REVERT: G 3875 MET cc_start: 0.8445 (mmm) cc_final: 0.8211 (mmt) REVERT: G 4047 MET cc_start: 0.8659 (ptm) cc_final: 0.8290 (ppp) REVERT: G 4057 MET cc_start: 0.8413 (mmm) cc_final: 0.8139 (mmm) REVERT: G 4070 ASP cc_start: 0.8868 (m-30) cc_final: 0.8591 (t0) REVERT: G 4648 LEU cc_start: 0.8841 (pp) cc_final: 0.8542 (pp) REVERT: G 4674 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7693 (tp30) REVERT: G 4682 GLU cc_start: 0.9004 (tp30) cc_final: 0.8583 (tm-30) REVERT: G 4698 LYS cc_start: 0.8737 (ptmt) cc_final: 0.7638 (mmtm) REVERT: G 4796 MET cc_start: 0.9115 (tpp) cc_final: 0.8888 (tpp) REVERT: G 4798 MET cc_start: 0.9229 (mmt) cc_final: 0.8814 (tpp) REVERT: G 4929 LEU cc_start: 0.8698 (mp) cc_final: 0.7841 (tt) REVERT: G 4977 THR cc_start: 0.9244 (m) cc_final: 0.8848 (t) outliers start: 0 outliers final: 0 residues processed: 1109 average time/residue: 0.9368 time to fit residues: 1868.6131 Evaluate side-chains 843 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 843 time to evaluate : 8.893 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 5.9990 chunk 30 optimal weight: 30.0000 chunk 35 optimal weight: 20.0000 chunk 36 optimal weight: 7.9990 chunk 33 optimal weight: 20.0000 chunk 21 optimal weight: 8.9990 chunk 15 optimal weight: 1.9990 chunk 28 optimal weight: 9.9990 chunk 11 optimal weight: 20.0000 chunk 32 optimal weight: 9.9990 chunk 23 optimal weight: 9.9990 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 70 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 203 ASN ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 812 HIS ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1206 GLN ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3830 GLN B3976 ASN B4020 GLN E 190 GLN E 203 ASN ** E 273 HIS ** 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 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 812 HIS ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1206 GLN ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS E1702 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3830 GLN E3976 ASN E4020 GLN ** I 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 190 GLN ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 812 HIS ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1206 GLN I1663 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2184 ASN ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4020 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 190 GLN ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 582 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 812 HIS ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1206 GLN G1220 GLN ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G1702 HIS ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3830 GLN G3976 ASN G4020 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7639 moved from start: 0.5484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 123012 Z= 0.365 Angle : 0.784 12.009 167720 Z= 0.395 Chirality : 0.044 0.343 19600 Planarity : 0.005 0.083 22092 Dihedral : 5.984 49.888 18056 Min Nonbonded Distance : 2.060 Molprobity Statistics. All-atom Clashscore : 16.49 Ramachandran Plot: Outliers : 0.15 % Allowed : 14.13 % Favored : 85.72 % Rotamer: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.23 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.32 (0.07), residues: 13356 helix: -0.32 (0.07), residues: 5764 sheet: -1.72 (0.15), residues: 1140 loop : -2.73 (0.07), residues: 6452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.002 TRP E3661 HIS 0.012 0.002 HIS I2204 PHE 0.053 0.003 PHE I1836 TYR 0.038 0.002 TYR I1712 ARG 0.017 0.001 ARG I4161 *********************** 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 1044 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1044 time to evaluate : 8.917 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: H 30 LEU cc_start: 0.8149 (tp) cc_final: 0.7827 (tp) REVERT: B 562 GLU cc_start: 0.8696 (tp30) cc_final: 0.8345 (tp30) REVERT: B 675 LEU cc_start: 0.7934 (tp) cc_final: 0.7425 (tp) REVERT: B 924 MET cc_start: 0.6674 (ppp) cc_final: 0.6275 (ttt) REVERT: B 941 MET cc_start: 0.3993 (mpp) cc_final: 0.3145 (mmm) REVERT: B 1674 CYS cc_start: 0.8634 (t) cc_final: 0.8301 (p) REVERT: B 1865 MET cc_start: 0.9144 (mpp) cc_final: 0.8349 (mpp) REVERT: B 2165 LEU cc_start: 0.8925 (mp) cc_final: 0.8680 (tt) REVERT: B 2432 LEU cc_start: 0.9059 (tp) cc_final: 0.8463 (tt) REVERT: B 3875 MET cc_start: 0.8522 (mmm) cc_final: 0.8247 (mmt) REVERT: B 4047 MET cc_start: 0.8723 (ptm) cc_final: 0.8416 (ppp) REVERT: B 4050 GLU cc_start: 0.8373 (tp30) cc_final: 0.7924 (tp30) REVERT: B 4057 MET cc_start: 0.8476 (mmm) cc_final: 0.8179 (mmm) REVERT: B 4070 ASP cc_start: 0.9043 (m-30) cc_final: 0.8646 (t0) REVERT: B 4097 MET cc_start: 0.8666 (tpt) cc_final: 0.7903 (tpp) REVERT: B 4674 GLU cc_start: 0.8210 (mm-30) cc_final: 0.7833 (tp30) REVERT: B 4698 LYS cc_start: 0.8800 (ptmt) cc_final: 0.7952 (mmtm) REVERT: B 4796 MET cc_start: 0.9281 (tpp) cc_final: 0.9037 (tpp) REVERT: B 4798 MET cc_start: 0.9185 (mmt) cc_final: 0.8777 (tpp) REVERT: B 4818 MET cc_start: 0.7027 (ppp) cc_final: 0.6786 (ppp) REVERT: B 4929 LEU cc_start: 0.8722 (mp) cc_final: 0.7817 (tt) REVERT: B 4956 THR cc_start: 0.8349 (m) cc_final: 0.8030 (p) REVERT: E 675 LEU cc_start: 0.8026 (tp) cc_final: 0.7762 (tp) REVERT: E 941 MET cc_start: 0.3997 (mpp) cc_final: 0.3078 (mmm) REVERT: E 1100 MET cc_start: 0.7818 (mmp) cc_final: 0.7581 (mmp) REVERT: E 1661 ARG cc_start: 0.8984 (tpp80) cc_final: 0.8690 (tpm170) REVERT: E 1674 CYS cc_start: 0.8644 (t) cc_final: 0.8387 (t) REVERT: E 1865 MET cc_start: 0.9155 (mpp) cc_final: 0.8522 (mpp) REVERT: E 2228 MET cc_start: 0.9289 (ttm) cc_final: 0.8737 (tpp) REVERT: E 2432 LEU cc_start: 0.8947 (tp) cc_final: 0.8704 (tt) REVERT: E 3999 MET cc_start: 0.8556 (mmp) cc_final: 0.8054 (mmm) REVERT: E 4001 MET cc_start: 0.9165 (mmt) cc_final: 0.8737 (mmp) REVERT: E 4057 MET cc_start: 0.8526 (mmm) cc_final: 0.8200 (mmm) REVERT: E 4648 LEU cc_start: 0.8865 (pp) cc_final: 0.8543 (pp) REVERT: E 4674 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7865 (tp30) REVERT: E 4698 LYS cc_start: 0.8846 (ptmt) cc_final: 0.7730 (mmtm) REVERT: E 4798 MET cc_start: 0.9243 (mmt) cc_final: 0.8874 (tpp) REVERT: E 4839 MET cc_start: 0.8787 (mmt) cc_final: 0.8521 (mmm) REVERT: E 4887 MET cc_start: 0.8547 (mpp) cc_final: 0.8243 (mpp) REVERT: I 322 LYS cc_start: 0.8532 (mmpt) cc_final: 0.8079 (tppt) REVERT: I 675 LEU cc_start: 0.7911 (tp) cc_final: 0.7423 (tp) REVERT: I 1100 MET cc_start: 0.7739 (mmp) cc_final: 0.7450 (mmp) REVERT: I 1674 CYS cc_start: 0.8696 (t) cc_final: 0.8358 (t) REVERT: I 1865 MET cc_start: 0.9296 (mpp) cc_final: 0.8618 (mpp) REVERT: I 2186 MET cc_start: 0.8511 (ppp) cc_final: 0.8226 (ppp) REVERT: I 2432 LEU cc_start: 0.8989 (tp) cc_final: 0.8741 (tt) REVERT: I 3875 MET cc_start: 0.8489 (mmm) cc_final: 0.8072 (mmt) REVERT: I 4001 MET cc_start: 0.9339 (mmt) cc_final: 0.8905 (mmm) REVERT: I 4047 MET cc_start: 0.8649 (ptm) cc_final: 0.8212 (ppp) REVERT: I 4070 ASP cc_start: 0.8885 (m-30) cc_final: 0.8636 (t0) REVERT: I 4245 MET cc_start: 0.8110 (tpp) cc_final: 0.7838 (mmt) REVERT: I 4648 LEU cc_start: 0.8848 (pp) cc_final: 0.8505 (pp) REVERT: I 4674 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7864 (tp30) REVERT: I 4818 MET cc_start: 0.7053 (ppp) cc_final: 0.6712 (ppp) REVERT: I 4977 THR cc_start: 0.9282 (m) cc_final: 0.8649 (t) REVERT: G 19 GLU cc_start: 0.7143 (mp0) cc_final: 0.6650 (mp0) REVERT: G 412 ASN cc_start: 0.8640 (m110) cc_final: 0.8324 (m110) REVERT: G 675 LEU cc_start: 0.7936 (tp) cc_final: 0.7538 (tp) REVERT: G 941 MET cc_start: 0.4166 (mpp) cc_final: 0.3262 (mmm) REVERT: G 961 MET cc_start: 0.1494 (ttm) cc_final: 0.1090 (ttp) REVERT: G 1661 ARG cc_start: 0.8951 (tpp80) cc_final: 0.8666 (tpm170) REVERT: G 1674 CYS cc_start: 0.8613 (t) cc_final: 0.8317 (t) REVERT: G 2170 MET cc_start: 0.4126 (tpt) cc_final: 0.3300 (tpt) REVERT: G 2874 MET cc_start: 0.0695 (tpp) cc_final: 0.0289 (tpt) REVERT: G 3758 MET cc_start: 0.9205 (tpp) cc_final: 0.9004 (tpp) REVERT: G 3875 MET cc_start: 0.8463 (mmm) cc_final: 0.8080 (mmt) REVERT: G 4047 MET cc_start: 0.8703 (ptm) cc_final: 0.8277 (ppp) REVERT: G 4057 MET cc_start: 0.8394 (mmm) cc_final: 0.8076 (mmm) REVERT: G 4070 ASP cc_start: 0.8858 (m-30) cc_final: 0.8612 (t0) REVERT: G 4648 LEU cc_start: 0.8852 (pp) cc_final: 0.8521 (pp) REVERT: G 4674 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7834 (tp30) REVERT: G 4698 LYS cc_start: 0.8849 (ptmt) cc_final: 0.7734 (mmtm) REVERT: G 4796 MET cc_start: 0.9230 (tpp) cc_final: 0.8962 (tpp) REVERT: G 4798 MET cc_start: 0.9210 (mmt) cc_final: 0.8850 (tpp) REVERT: G 4887 MET cc_start: 0.8571 (mpp) cc_final: 0.8278 (mpp) REVERT: G 4929 LEU cc_start: 0.8780 (mp) cc_final: 0.7959 (tt) REVERT: G 4977 THR cc_start: 0.9384 (m) cc_final: 0.9055 (t) outliers start: 0 outliers final: 0 residues processed: 1044 average time/residue: 0.9282 time to fit residues: 1743.5090 Evaluate side-chains 799 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 799 time to evaluate : 10.812 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 37 optimal weight: 6.9990 chunk 23 optimal weight: 2.9990 chunk 18 optimal weight: 9.9990 chunk 26 optimal weight: 0.9990 chunk 39 optimal weight: 5.9990 chunk 36 optimal weight: 6.9990 chunk 31 optimal weight: 6.9990 chunk 3 optimal weight: 10.0000 chunk 24 optimal weight: 6.9990 chunk 19 optimal weight: 10.0000 chunk 25 optimal weight: 4.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3976 ASN B4020 GLN ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1663 HIS ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E3830 GLN E3976 ASN E4020 GLN ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1663 HIS I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4020 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G3976 ASN G4020 GLN G4156 HIS ** G4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7603 moved from start: 0.5611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 123012 Z= 0.247 Angle : 0.694 12.500 167720 Z= 0.346 Chirality : 0.041 0.346 19600 Planarity : 0.005 0.077 22092 Dihedral : 5.749 48.741 18056 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 13.89 Ramachandran Plot: Outliers : 0.15 % Allowed : 11.76 % Favored : 88.09 % Rotamer: Outliers : 0.00 % Allowed : 0.78 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.13 (0.07), residues: 13356 helix: -0.15 (0.07), residues: 5816 sheet: -1.73 (0.15), residues: 1144 loop : -2.63 (0.07), residues: 6396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP E3661 HIS 0.010 0.001 HIS E 105 PHE 0.030 0.002 PHE I1836 TYR 0.037 0.002 TYR B1712 ARG 0.014 0.001 ARG G4161 *********************** 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 1058 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1058 time to evaluate : 8.031 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: H 30 LEU cc_start: 0.8108 (tp) cc_final: 0.7803 (tp) REVERT: J 73 LYS cc_start: 0.8996 (ttpp) cc_final: 0.8658 (tttm) REVERT: B 137 LEU cc_start: 0.7564 (pt) cc_final: 0.7206 (pt) REVERT: B 322 LYS cc_start: 0.8518 (mmtm) cc_final: 0.7170 (tppt) REVERT: B 562 GLU cc_start: 0.8610 (tp30) cc_final: 0.8190 (tp30) REVERT: B 606 LEU cc_start: 0.9323 (tp) cc_final: 0.9096 (tt) REVERT: B 675 LEU cc_start: 0.7970 (tp) cc_final: 0.7597 (tp) REVERT: B 941 MET cc_start: 0.3862 (mpp) cc_final: 0.3126 (mmm) REVERT: B 961 MET cc_start: 0.0160 (ttp) cc_final: -0.0207 (ttp) REVERT: B 1100 MET cc_start: 0.6762 (mmm) cc_final: 0.6461 (mmt) REVERT: B 1674 CYS cc_start: 0.8869 (t) cc_final: 0.8342 (p) REVERT: B 1865 MET cc_start: 0.9108 (mpp) cc_final: 0.8357 (mpp) REVERT: B 2228 MET cc_start: 0.9271 (mtm) cc_final: 0.9033 (mtt) REVERT: B 2432 LEU cc_start: 0.8963 (tp) cc_final: 0.8343 (tt) REVERT: B 3875 MET cc_start: 0.8555 (mmm) cc_final: 0.8130 (mmt) REVERT: B 4047 MET cc_start: 0.8720 (ptm) cc_final: 0.8133 (ppp) REVERT: B 4050 GLU cc_start: 0.8340 (tp30) cc_final: 0.7979 (tp30) REVERT: B 4057 MET cc_start: 0.8463 (mmm) cc_final: 0.8147 (mmm) REVERT: B 4070 ASP cc_start: 0.8912 (m-30) cc_final: 0.8605 (t0) REVERT: B 4097 MET cc_start: 0.8621 (tpt) cc_final: 0.7938 (tpp) REVERT: B 4674 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7464 (tp30) REVERT: B 4682 GLU cc_start: 0.9145 (tp30) cc_final: 0.8518 (tm-30) REVERT: B 4698 LYS cc_start: 0.8931 (ptmt) cc_final: 0.7776 (mmtm) REVERT: B 4711 PHE cc_start: 0.8607 (t80) cc_final: 0.8332 (t80) REVERT: B 4796 MET cc_start: 0.9242 (tpp) cc_final: 0.8975 (tpp) REVERT: B 4798 MET cc_start: 0.9198 (mmt) cc_final: 0.8836 (tpp) REVERT: B 4818 MET cc_start: 0.7022 (ppp) cc_final: 0.6817 (ppp) REVERT: B 4929 LEU cc_start: 0.8651 (mp) cc_final: 0.7774 (tt) REVERT: E 675 LEU cc_start: 0.8012 (tp) cc_final: 0.7643 (tp) REVERT: E 941 MET cc_start: 0.3981 (mpp) cc_final: 0.3099 (mmm) REVERT: E 961 MET cc_start: -0.0371 (ttp) cc_final: -0.3503 (tpp) REVERT: E 1100 MET cc_start: 0.7808 (mmp) cc_final: 0.7551 (mmp) REVERT: E 1674 CYS cc_start: 0.8829 (t) cc_final: 0.8553 (t) REVERT: E 1865 MET cc_start: 0.8908 (mpp) cc_final: 0.8499 (mpp) REVERT: E 2186 MET cc_start: 0.8523 (ppp) cc_final: 0.8219 (ppp) REVERT: E 2228 MET cc_start: 0.9168 (ttm) cc_final: 0.8858 (tpp) REVERT: E 2432 LEU cc_start: 0.8977 (tp) cc_final: 0.8723 (tt) REVERT: E 3999 MET cc_start: 0.8417 (mmp) cc_final: 0.7913 (mmm) REVERT: E 4001 MET cc_start: 0.9119 (mmt) cc_final: 0.8694 (mmp) REVERT: E 4057 MET cc_start: 0.8516 (mmm) cc_final: 0.8193 (mmm) REVERT: E 4648 LEU cc_start: 0.8855 (pp) cc_final: 0.8538 (pp) REVERT: E 4674 GLU cc_start: 0.8173 (mm-30) cc_final: 0.7789 (tp30) REVERT: E 4682 GLU cc_start: 0.9079 (tp30) cc_final: 0.8644 (tm-30) REVERT: E 4698 LYS cc_start: 0.8754 (ptmt) cc_final: 0.7645 (mmtm) REVERT: E 4798 MET cc_start: 0.9211 (mmt) cc_final: 0.8888 (tpp) REVERT: E 4839 MET cc_start: 0.8747 (mmt) cc_final: 0.8497 (mmm) REVERT: E 4993 MET cc_start: 0.7395 (mtm) cc_final: 0.6799 (mtm) REVERT: I 322 LYS cc_start: 0.8542 (mmpt) cc_final: 0.8072 (tppt) REVERT: I 675 LEU cc_start: 0.7928 (tp) cc_final: 0.7535 (tp) REVERT: I 961 MET cc_start: -0.1533 (tpp) cc_final: -0.4004 (ptt) REVERT: I 1100 MET cc_start: 0.7862 (mmp) cc_final: 0.7539 (mmp) REVERT: I 1674 CYS cc_start: 0.8489 (t) cc_final: 0.8111 (t) REVERT: I 2186 MET cc_start: 0.8448 (ppp) cc_final: 0.8163 (ppp) REVERT: I 2432 LEU cc_start: 0.8959 (tp) cc_final: 0.8710 (tt) REVERT: I 3875 MET cc_start: 0.8487 (mmm) cc_final: 0.8068 (mmt) REVERT: I 4001 MET cc_start: 0.9277 (mmt) cc_final: 0.8862 (mmm) REVERT: I 4070 ASP cc_start: 0.8836 (m-30) cc_final: 0.8578 (t0) REVERT: I 4080 TYR cc_start: 0.5587 (p90) cc_final: 0.5370 (p90) REVERT: I 4161 ARG cc_start: 0.8778 (mpt180) cc_final: 0.8253 (mmt-90) REVERT: I 4201 ASN cc_start: 0.9039 (m-40) cc_final: 0.8631 (m-40) REVERT: I 4648 LEU cc_start: 0.8853 (pp) cc_final: 0.8491 (mt) REVERT: I 4674 GLU cc_start: 0.8167 (mm-30) cc_final: 0.7552 (tp30) REVERT: I 4682 GLU cc_start: 0.9054 (tp30) cc_final: 0.8585 (tm-30) REVERT: I 4711 PHE cc_start: 0.8585 (t80) cc_final: 0.8323 (t80) REVERT: I 4818 MET cc_start: 0.6981 (ppp) cc_final: 0.6660 (ppp) REVERT: I 4977 THR cc_start: 0.9311 (m) cc_final: 0.8896 (t) REVERT: G 18 ASP cc_start: 0.6167 (t0) cc_final: 0.5894 (t70) REVERT: G 19 GLU cc_start: 0.7059 (mp0) cc_final: 0.6580 (mp0) REVERT: G 322 LYS cc_start: 0.8645 (mmtm) cc_final: 0.7628 (tppt) REVERT: G 412 ASN cc_start: 0.8670 (m110) cc_final: 0.8340 (m110) REVERT: G 675 LEU cc_start: 0.7970 (tp) cc_final: 0.7621 (tp) REVERT: G 941 MET cc_start: 0.3884 (mpp) cc_final: 0.3082 (mmm) REVERT: G 961 MET cc_start: 0.0991 (ttm) cc_final: 0.0617 (ttp) REVERT: G 1100 MET cc_start: 0.7304 (mmp) cc_final: 0.7104 (mmp) REVERT: G 1608 MET cc_start: 0.7302 (tmm) cc_final: 0.7099 (tmm) REVERT: G 1674 CYS cc_start: 0.8783 (t) cc_final: 0.8475 (t) REVERT: G 1865 MET cc_start: 0.8935 (mpp) cc_final: 0.8503 (mpp) REVERT: G 2874 MET cc_start: 0.0260 (tpp) cc_final: -0.0262 (tpt) REVERT: G 3875 MET cc_start: 0.8470 (mmm) cc_final: 0.8043 (mmt) REVERT: G 4044 MET cc_start: 0.8562 (mmm) cc_final: 0.8080 (mtt) REVERT: G 4047 MET cc_start: 0.8704 (ptm) cc_final: 0.8208 (ppp) REVERT: G 4057 MET cc_start: 0.8446 (mmm) cc_final: 0.8189 (mmm) REVERT: G 4070 ASP cc_start: 0.8838 (m-30) cc_final: 0.8600 (t0) REVERT: G 4648 LEU cc_start: 0.8863 (pp) cc_final: 0.8500 (mt) REVERT: G 4674 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7549 (tp30) REVERT: G 4682 GLU cc_start: 0.9074 (tp30) cc_final: 0.8642 (tm-30) REVERT: G 4698 LYS cc_start: 0.8755 (ptmt) cc_final: 0.7945 (mmtm) REVERT: G 4711 PHE cc_start: 0.8555 (t80) cc_final: 0.8285 (t80) REVERT: G 4796 MET cc_start: 0.9168 (tpp) cc_final: 0.8946 (tpp) REVERT: G 4798 MET cc_start: 0.9215 (mmt) cc_final: 0.8731 (tpp) REVERT: G 4977 THR cc_start: 0.9253 (m) cc_final: 0.9007 (t) outliers start: 0 outliers final: 0 residues processed: 1058 average time/residue: 0.9234 time to fit residues: 1760.1030 Evaluate side-chains 834 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 834 time to evaluate : 8.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 7.9990 chunk 9 optimal weight: 20.0000 chunk 29 optimal weight: 2.9990 chunk 4 optimal weight: 4.9990 chunk 8 optimal weight: 6.9990 chunk 31 optimal weight: 8.9990 chunk 13 optimal weight: 9.9990 chunk 32 optimal weight: 5.9990 chunk 5 optimal weight: 9.9990 chunk 27 optimal weight: 0.6980 chunk 1 optimal weight: 10.0000 overall best weight: 4.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4020 GLN ** E 273 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** ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E4020 GLN ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I4020 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G4020 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7607 moved from start: 0.5775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 123012 Z= 0.255 Angle : 0.699 12.745 167720 Z= 0.349 Chirality : 0.041 0.342 19600 Planarity : 0.005 0.079 22092 Dihedral : 5.704 47.904 18056 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 14.27 Ramachandran Plot: Outliers : 0.15 % Allowed : 13.18 % Favored : 86.67 % Rotamer: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.07), residues: 13356 helix: -0.09 (0.07), residues: 5796 sheet: -1.77 (0.15), residues: 1140 loop : -2.61 (0.07), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP E3661 HIS 0.026 0.002 HIS E 597 PHE 0.021 0.002 PHE E 540 TYR 0.036 0.002 TYR B1712 ARG 0.012 0.001 ARG J 13 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1054 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1054 time to evaluate : 8.899 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: H 30 LEU cc_start: 0.8129 (tp) cc_final: 0.7827 (tp) REVERT: J 73 LYS cc_start: 0.9049 (ttpp) cc_final: 0.8764 (tttm) REVERT: B 116 MET cc_start: 0.7350 (ptt) cc_final: 0.6877 (ptt) REVERT: B 137 LEU cc_start: 0.7754 (pt) cc_final: 0.7153 (pt) REVERT: B 562 GLU cc_start: 0.8596 (tp30) cc_final: 0.8214 (tp30) REVERT: B 606 LEU cc_start: 0.9325 (tp) cc_final: 0.9107 (tt) REVERT: B 675 LEU cc_start: 0.8077 (tp) cc_final: 0.7705 (tp) REVERT: B 941 MET cc_start: 0.3684 (mpp) cc_final: 0.2864 (mmm) REVERT: B 1100 MET cc_start: 0.6687 (mmm) cc_final: 0.6423 (mmt) REVERT: B 1170 MET cc_start: 0.8351 (mmm) cc_final: 0.7998 (mmm) REVERT: B 1674 CYS cc_start: 0.8812 (t) cc_final: 0.8303 (p) REVERT: B 1865 MET cc_start: 0.9101 (mpp) cc_final: 0.8351 (mpp) REVERT: B 2432 LEU cc_start: 0.8928 (tp) cc_final: 0.8291 (tt) REVERT: B 3875 MET cc_start: 0.8438 (mmm) cc_final: 0.8088 (mmt) REVERT: B 4047 MET cc_start: 0.8750 (ptm) cc_final: 0.8149 (ppp) REVERT: B 4050 GLU cc_start: 0.8397 (tp30) cc_final: 0.7995 (tp30) REVERT: B 4057 MET cc_start: 0.8427 (mmm) cc_final: 0.8220 (mmm) REVERT: B 4070 ASP cc_start: 0.8913 (m-30) cc_final: 0.8650 (t0) REVERT: B 4656 LEU cc_start: 0.9436 (mm) cc_final: 0.9232 (mp) REVERT: B 4674 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7400 (tp30) REVERT: B 4682 GLU cc_start: 0.9121 (tp30) cc_final: 0.8474 (tm-30) REVERT: B 4698 LYS cc_start: 0.8947 (ptmt) cc_final: 0.7964 (mmtm) REVERT: B 4711 PHE cc_start: 0.8565 (t80) cc_final: 0.8299 (t80) REVERT: B 4796 MET cc_start: 0.9247 (tpp) cc_final: 0.8979 (tpp) REVERT: B 4798 MET cc_start: 0.9205 (mmt) cc_final: 0.8846 (tpp) REVERT: B 4818 MET cc_start: 0.7036 (ppp) cc_final: 0.6814 (ppp) REVERT: B 4929 LEU cc_start: 0.8633 (mp) cc_final: 0.7743 (tt) REVERT: E 412 ASN cc_start: 0.8702 (m110) cc_final: 0.8360 (m110) REVERT: E 675 LEU cc_start: 0.8100 (tp) cc_final: 0.7886 (tp) REVERT: E 941 MET cc_start: 0.3739 (mpp) cc_final: 0.2851 (mmm) REVERT: E 961 MET cc_start: -0.0198 (ttp) cc_final: -0.3148 (tpp) REVERT: E 1100 MET cc_start: 0.7771 (mmp) cc_final: 0.7517 (mmp) REVERT: E 1608 MET cc_start: 0.7311 (tmm) cc_final: 0.7103 (tmm) REVERT: E 1674 CYS cc_start: 0.8767 (t) cc_final: 0.8428 (t) REVERT: E 1865 MET cc_start: 0.8917 (mpp) cc_final: 0.8494 (mpp) REVERT: E 2186 MET cc_start: 0.8505 (ppp) cc_final: 0.8218 (ppp) REVERT: E 2432 LEU cc_start: 0.8970 (tp) cc_final: 0.8723 (tt) REVERT: E 3999 MET cc_start: 0.8481 (mmp) cc_final: 0.7988 (mmm) REVERT: E 4001 MET cc_start: 0.9101 (mmt) cc_final: 0.8675 (mmp) REVERT: E 4057 MET cc_start: 0.8511 (mmm) cc_final: 0.8198 (mmm) REVERT: E 4097 MET cc_start: 0.8370 (tpt) cc_final: 0.7849 (tpp) REVERT: E 4648 LEU cc_start: 0.8854 (pp) cc_final: 0.8501 (mt) REVERT: E 4674 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7776 (tp30) REVERT: E 4682 GLU cc_start: 0.9055 (tp30) cc_final: 0.8635 (tm-30) REVERT: E 4698 LYS cc_start: 0.8801 (ptmt) cc_final: 0.7698 (mmtm) REVERT: E 4798 MET cc_start: 0.9206 (mmt) cc_final: 0.8890 (tpp) REVERT: E 4839 MET cc_start: 0.8787 (mmt) cc_final: 0.8524 (mmm) REVERT: E 4887 MET cc_start: 0.8515 (mpp) cc_final: 0.8234 (mpp) REVERT: E 4977 THR cc_start: 0.9269 (m) cc_final: 0.9039 (t) REVERT: E 4989 MET cc_start: 0.8167 (tmm) cc_final: 0.7914 (tmm) REVERT: E 4993 MET cc_start: 0.7243 (mtm) cc_final: 0.6707 (mtm) REVERT: I 322 LYS cc_start: 0.8503 (mmpt) cc_final: 0.8050 (tppt) REVERT: I 412 ASN cc_start: 0.8640 (m110) cc_final: 0.8289 (m110) REVERT: I 675 LEU cc_start: 0.8021 (tp) cc_final: 0.7602 (tp) REVERT: I 941 MET cc_start: 0.4083 (mpp) cc_final: 0.3289 (mmm) REVERT: I 961 MET cc_start: -0.1087 (tpp) cc_final: -0.3886 (ptt) REVERT: I 1100 MET cc_start: 0.7882 (mmp) cc_final: 0.7528 (mmp) REVERT: I 1865 MET cc_start: 0.8943 (mpp) cc_final: 0.8515 (mpp) REVERT: I 2432 LEU cc_start: 0.8968 (tp) cc_final: 0.8708 (tt) REVERT: I 3875 MET cc_start: 0.8493 (mmm) cc_final: 0.8065 (mmt) REVERT: I 4047 MET cc_start: 0.7933 (ppp) cc_final: 0.7565 (ppp) REVERT: I 4070 ASP cc_start: 0.8779 (m-30) cc_final: 0.8516 (t0) REVERT: I 4080 TYR cc_start: 0.5451 (p90) cc_final: 0.5208 (p90) REVERT: I 4161 ARG cc_start: 0.8805 (mpt180) cc_final: 0.8249 (mmt-90) REVERT: I 4245 MET cc_start: 0.8241 (tpp) cc_final: 0.8030 (mmt) REVERT: I 4648 LEU cc_start: 0.8833 (pp) cc_final: 0.8462 (mt) REVERT: I 4674 GLU cc_start: 0.8082 (mm-30) cc_final: 0.7418 (tp30) REVERT: I 4682 GLU cc_start: 0.9034 (tp30) cc_final: 0.8559 (tm-30) REVERT: I 4711 PHE cc_start: 0.8532 (t80) cc_final: 0.8267 (t80) REVERT: I 4818 MET cc_start: 0.7009 (ppp) cc_final: 0.6670 (ppp) REVERT: I 4977 THR cc_start: 0.9047 (m) cc_final: 0.8781 (t) REVERT: G 19 GLU cc_start: 0.7063 (mp0) cc_final: 0.6564 (mp0) REVERT: G 116 MET cc_start: 0.7516 (ptt) cc_final: 0.7295 (ptt) REVERT: G 412 ASN cc_start: 0.8712 (m110) cc_final: 0.8400 (m110) REVERT: G 675 LEU cc_start: 0.8077 (tp) cc_final: 0.7708 (tp) REVERT: G 941 MET cc_start: 0.3749 (mpp) cc_final: 0.2913 (mmm) REVERT: G 961 MET cc_start: 0.0487 (ttm) cc_final: -0.1888 (tpp) REVERT: G 1100 MET cc_start: 0.7360 (mmp) cc_final: 0.7123 (mmp) REVERT: G 1608 MET cc_start: 0.7329 (tmm) cc_final: 0.7123 (tmm) REVERT: G 1674 CYS cc_start: 0.8718 (t) cc_final: 0.8346 (t) REVERT: G 1865 MET cc_start: 0.8935 (mpp) cc_final: 0.8516 (mpp) REVERT: G 2432 LEU cc_start: 0.9104 (tp) cc_final: 0.8572 (tt) REVERT: G 2874 MET cc_start: 0.0375 (tpp) cc_final: -0.0065 (tpt) REVERT: G 3875 MET cc_start: 0.8457 (mmm) cc_final: 0.8029 (mmt) REVERT: G 4047 MET cc_start: 0.8716 (ptm) cc_final: 0.8143 (ppp) REVERT: G 4057 MET cc_start: 0.8436 (mmm) cc_final: 0.8181 (mmm) REVERT: G 4070 ASP cc_start: 0.8800 (m-30) cc_final: 0.8569 (t0) REVERT: G 4648 LEU cc_start: 0.8871 (pp) cc_final: 0.8516 (mt) REVERT: G 4674 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7537 (tp30) REVERT: G 4682 GLU cc_start: 0.9058 (tp30) cc_final: 0.8646 (tm-30) REVERT: G 4698 LYS cc_start: 0.8950 (ptmt) cc_final: 0.7782 (mmtm) REVERT: G 4711 PHE cc_start: 0.8516 (t80) cc_final: 0.8296 (t80) REVERT: G 4796 MET cc_start: 0.9172 (tpp) cc_final: 0.8906 (tpp) REVERT: G 4798 MET cc_start: 0.9219 (mmt) cc_final: 0.8739 (tpp) REVERT: G 4887 MET cc_start: 0.8543 (mpp) cc_final: 0.8251 (mpp) REVERT: G 4977 THR cc_start: 0.9233 (m) cc_final: 0.8995 (t) outliers start: 0 outliers final: 0 residues processed: 1054 average time/residue: 0.9401 time to fit residues: 1783.0479 Evaluate side-chains 819 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 819 time to evaluate : 10.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 30.0000 chunk 36 optimal weight: 9.9990 chunk 21 optimal weight: 20.0000 chunk 27 optimal weight: 5.9990 chunk 1 optimal weight: 7.9990 chunk 25 optimal weight: 6.9990 chunk 24 optimal weight: 5.9990 chunk 23 optimal weight: 5.9990 chunk 15 optimal weight: 20.0000 chunk 14 optimal weight: 3.9990 chunk 39 optimal weight: 0.0030 overall best weight: 4.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 889 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1702 HIS ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3781 GLN B3976 ASN B4020 GLN ** B4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3781 GLN E4020 GLN ** I 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 181 HIS ** I 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 399 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1702 HIS ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3781 GLN I3976 ASN I4020 GLN ** I4201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 705 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 765 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3781 GLN G4020 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3723 r_free = 0.3723 target = 0.081631 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.066237 restraints weight = 798404.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.067304 restraints weight = 540084.857| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3376 r_free = 0.3376 target = 0.066954 restraints weight = 372317.081| |-----------------------------------------------------------------------------| r_work (final): 0.3349 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7678 moved from start: 0.5915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 123012 Z= 0.250 Angle : 0.693 12.716 167720 Z= 0.346 Chirality : 0.041 0.397 19600 Planarity : 0.005 0.076 22092 Dihedral : 5.680 47.528 18056 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 14.19 Ramachandran Plot: Outliers : 0.15 % Allowed : 12.41 % Favored : 87.44 % Rotamer: Outliers : 0.00 % Allowed : 0.29 % Favored : 99.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.20 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.07), residues: 13356 helix: -0.06 (0.07), residues: 5796 sheet: -1.79 (0.15), residues: 1160 loop : -2.61 (0.07), residues: 6400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP G3661 HIS 0.008 0.001 HIS B2204 PHE 0.019 0.002 PHE B4219 TYR 0.036 0.002 TYR B3642 ARG 0.010 0.001 ARG J 13 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 32455.72 seconds wall clock time: 536 minutes 43.75 seconds (32203.75 seconds total)