Starting phenix.real_space_refine on Thu Mar 14 11:06:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9m_8372/03_2024/5t9m_8372.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9m_8372/03_2024/5t9m_8372.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9m_8372/03_2024/5t9m_8372.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9m_8372/03_2024/5t9m_8372.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9m_8372/03_2024/5t9m_8372.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5t9m_8372/03_2024/5t9m_8372.pdb" } resolution = 4.0 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.008 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 76 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Ca 4 9.91 5 Zn 4 6.06 5 S 644 5.16 5 C 76496 2.51 5 N 21384 2.21 5 O 22224 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 426": "NH1" <-> "NH2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1797": "NH1" <-> "NH2" Residue "B ARG 1827": "NH1" <-> "NH2" Residue "B ARG 1996": "NH1" <-> "NH2" Residue "B ARG 2140": "NH1" <-> "NH2" Residue "B ARG 2355": "NH1" <-> "NH2" Residue "B ARG 2452": "NH1" <-> "NH2" Residue "B ARG 3648": "NH1" <-> "NH2" Residue "B ARG 3886": "NH1" <-> "NH2" Residue "B ARG 3904": "NH1" <-> "NH2" Residue "B ARG 3949": "NH1" <-> "NH2" Residue "B ARG 3984": "NH1" <-> "NH2" Residue "B ARG 4042": "NH1" <-> "NH2" Residue "B ARG 4137": "NH1" <-> "NH2" Residue "B ARG 4159": "NH1" <-> "NH2" Residue "B ARG 4175": "NH1" <-> "NH2" Residue "B ARG 4192": "NH1" <-> "NH2" Residue "B ARG 4548": "NH1" <-> "NH2" Residue "B ARG 4557": "NH1" <-> "NH2" Residue "B ARG 4563": "NH1" <-> "NH2" Residue "B TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 4673": "NH1" <-> "NH2" Residue "B ARG 4703": "NH1" <-> "NH2" Residue "B ARG 4722": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4736": "NH1" <-> "NH2" Residue "B ARG 4824": "NH1" <-> "NH2" Residue "B ARG 4860": "NH1" <-> "NH2" Residue "B ARG 4892": "NH1" <-> "NH2" Residue "B ARG 4913": "NH1" <-> "NH2" Residue "B ARG 5017": "NH1" <-> "NH2" Residue "B ARG 5029": "NH1" <-> "NH2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 426": "NH1" <-> "NH2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1797": "NH1" <-> "NH2" Residue "E ARG 1827": "NH1" <-> "NH2" Residue "E ARG 1996": "NH1" <-> "NH2" Residue "E ARG 2140": "NH1" <-> "NH2" Residue "E ARG 2355": "NH1" <-> "NH2" Residue "E ARG 2452": "NH1" <-> "NH2" Residue "E ARG 3648": "NH1" <-> "NH2" Residue "E ARG 3886": "NH1" <-> "NH2" Residue "E ARG 3904": "NH1" <-> "NH2" Residue "E ARG 3949": "NH1" <-> "NH2" Residue "E ARG 3984": "NH1" <-> "NH2" Residue "E ARG 4042": "NH1" <-> "NH2" Residue "E ARG 4137": "NH1" <-> "NH2" Residue "E ARG 4159": "NH1" <-> "NH2" Residue "E ARG 4175": "NH1" <-> "NH2" Residue "E ARG 4192": "NH1" <-> "NH2" Residue "E ARG 4548": "NH1" <-> "NH2" Residue "E ARG 4557": "NH1" <-> "NH2" Residue "E ARG 4563": "NH1" <-> "NH2" Residue "E TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 4673": "NH1" <-> "NH2" Residue "E ARG 4703": "NH1" <-> "NH2" Residue "E ARG 4722": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4736": "NH1" <-> "NH2" Residue "E ARG 4824": "NH1" <-> "NH2" Residue "E ARG 4860": "NH1" <-> "NH2" Residue "E ARG 4892": "NH1" <-> "NH2" Residue "E ARG 4913": "NH1" <-> "NH2" 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 PHE 4125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 4137": "NH1" <-> "NH2" Residue "I ARG 4159": "NH1" <-> "NH2" Residue "I ARG 4175": "NH1" <-> "NH2" Residue "I ARG 4192": "NH1" <-> "NH2" Residue "I ARG 4548": "NH1" <-> "NH2" Residue "I ARG 4557": "NH1" <-> "NH2" Residue "I ARG 4563": "NH1" <-> "NH2" Residue "I TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 4673": "NH1" <-> "NH2" Residue "I ARG 4703": "NH1" <-> "NH2" Residue "I ARG 4722": "NH1" <-> "NH2" Residue "I ARG 4734": "NH1" <-> "NH2" Residue "I ARG 4736": "NH1" <-> "NH2" Residue "I ARG 4824": "NH1" <-> "NH2" Residue "I ARG 4860": "NH1" <-> "NH2" Residue "I ARG 4892": "NH1" <-> "NH2" Residue "I ARG 4913": "NH1" <-> "NH2" Residue "I ARG 5017": "NH1" <-> "NH2" Residue "I ARG 5029": "NH1" <-> "NH2" Residue "G ARG 76": "NH1" <-> "NH2" Residue "G ARG 178": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 426": "NH1" <-> "NH2" Residue "G ARG 553": "NH1" <-> "NH2" Residue "G ARG 1271": "NH1" <-> "NH2" Residue "G ARG 1594": "NH1" <-> "NH2" Residue "G ARG 1607": "NH1" <-> "NH2" Residue "G ARG 1656": "NH1" <-> "NH2" Residue "G ARG 1725": "NH1" <-> "NH2" Residue "G ARG 1743": "NH1" <-> "NH2" Residue "G ARG 1797": "NH1" <-> "NH2" Residue "G ARG 1827": "NH1" <-> "NH2" Residue "G ARG 1996": "NH1" <-> "NH2" Residue "G ARG 2140": "NH1" <-> "NH2" Residue "G ARG 2355": "NH1" <-> "NH2" Residue "G ARG 2452": "NH1" <-> "NH2" Residue "G ARG 3648": "NH1" <-> "NH2" Residue "G ARG 3886": "NH1" <-> "NH2" Residue "G ARG 3904": "NH1" <-> "NH2" Residue "G ARG 3949": "NH1" <-> "NH2" Residue "G ARG 3984": "NH1" <-> "NH2" Residue "G ARG 4042": "NH1" <-> "NH2" Residue "G ARG 4137": "NH1" <-> "NH2" Residue "G ARG 4159": "NH1" <-> "NH2" Residue "G ARG 4175": "NH1" <-> "NH2" Residue "G ARG 4192": "NH1" <-> "NH2" Residue "G ARG 4548": "NH1" <-> "NH2" Residue "G ARG 4557": "NH1" <-> "NH2" Residue "G ARG 4563": "NH1" <-> "NH2" Residue "G TYR 4638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 4673": "NH1" <-> "NH2" Residue "G ARG 4703": "NH1" <-> "NH2" Residue "G ARG 4722": "NH1" <-> "NH2" Residue "G ARG 4734": "NH1" <-> "NH2" Residue "G ARG 4736": "NH1" <-> "NH2" Residue "G ARG 4824": "NH1" <-> "NH2" Residue "G ARG 4860": "NH1" <-> "NH2" Residue "G ARG 4892": "NH1" <-> "NH2" Residue "G ARG 4913": "NH1" <-> "NH2" Residue "G ARG 5017": "NH1" <-> "NH2" Residue "G ARG 5029": "NH1" <-> "NH2" Time to flip residues: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 120756 Number of models: 1 Model: "" Number of chains: 12 Chain: "F" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "A" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "H" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "J" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 7, 'TRANS': 99} Chain: "B" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1760 Chain: "E" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1760 Chain: "I" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1760 Chain: "G" Number of atoms: 29369 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4168, 29369 Classifications: {'peptide': 4168} Incomplete info: {'truncation_to_alanine': 1246} Link IDs: {'PCIS': 1, 'PTRANS': 156, 'TRANS': 4010} Chain breaks: 25 Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 3027 Unresolved non-hydrogen angles: 4229 Unresolved non-hydrogen dihedrals: 1879 Unresolved non-hydrogen chiralities: 57 Planarities with less than four sites: {'GLN:plan1': 18, 'UNK:plan-1': 900, 'ASP:plan': 46, 'TYR:plan': 2, 'ASN:plan1': 16, 'TRP:plan': 3, 'HIS:plan': 7, 'PHE:plan': 4, 'GLU:plan': 83, 'ARG:plan': 34} Unresolved non-hydrogen planarities: 1760 Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CA': 1, ' ZN': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 31970 SG CYS B4958 179.653 202.348 91.917 1.00 76.70 S ATOM 31995 SG CYS B4961 180.919 204.716 93.713 1.00 74.43 S ATOM 61339 SG CYS E4958 202.348 206.853 91.911 1.00 76.15 S ATOM 61364 SG CYS E4961 204.716 205.588 93.708 1.00 73.78 S ATOM 90708 SG CYS I4958 184.201 179.644 91.911 1.00 78.43 S ATOM 90733 SG CYS I4961 181.834 180.911 93.707 1.00 75.85 S ATOM A0FHP SG CYS G4958 206.884 184.183 91.910 1.00 77.12 S ATOM A0FIE SG CYS G4961 205.617 181.816 93.707 1.00 74.97 S Time building chain proxies: 46.46, per 1000 atoms: 0.38 Number of scatterers: 120756 At special positions: 0 Unit cell: (387.795, 387.795, 210.84, 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: 33.57 Conformation dependent library (CDL) restraints added in 14.5 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: 685 helices and 100 sheets defined 59.7% alpha, 7.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 16.62 Creating SS restraints... Processing helix chain 'F' and resid 56 through 65 removed outlier: 3.900A pdb=" N GLY F 62 " --> pdb=" O GLY F 58 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA F 63 " --> pdb=" O PHE F 59 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA F 64 " --> pdb=" O GLU F 60 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLN F 65 " --> pdb=" O GLU F 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 65 removed outlier: 3.899A pdb=" N GLY A 62 " --> pdb=" O GLY A 58 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA A 63 " --> pdb=" O PHE A 59 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA A 64 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN A 65 " --> pdb=" O GLU A 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 56 through 65 removed outlier: 3.900A pdb=" N GLY H 62 " --> pdb=" O GLY H 58 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA H 63 " --> pdb=" O PHE H 59 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ALA H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN H 65 " --> pdb=" O GLU H 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 56 through 65 removed outlier: 3.899A pdb=" N GLY J 62 " --> pdb=" O GLY J 58 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA J 63 " --> pdb=" O PHE J 59 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA J 64 " --> pdb=" O GLU J 60 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN J 65 " --> pdb=" O GLU J 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 74 through 82 removed outlier: 3.512A pdb=" N GLN B 79 " --> pdb=" O VAL B 75 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 255 removed outlier: 3.717A pdb=" N THR B 254 " --> pdb=" O ALA B 251 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 369 Processing helix chain 'B' and resid 396 through 420 removed outlier: 3.641A pdb=" N ILE B 404 " --> pdb=" O ALA B 400 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N HIS B 405 " --> pdb=" O ALA B 401 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLN B 413 " --> pdb=" O GLY B 409 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N PHE B 414 " --> pdb=" O LEU B 410 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS B 416 " --> pdb=" O ASN B 412 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLY B 417 " --> pdb=" O GLN B 413 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B 420 " --> pdb=" O LYS B 416 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 452 removed outlier: 3.674A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 481 removed outlier: 3.575A pdb=" N GLN B 465 " --> pdb=" O HIS B 461 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER B 466 " --> pdb=" O GLU B 462 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASN B 473 " --> pdb=" O ARG B 469 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG B 474 " --> pdb=" O SER B 470 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE B 478 " --> pdb=" O ARG B 474 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN B 479 " --> pdb=" O GLN B 475 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU B 480 " --> pdb=" O SER B 476 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLU B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing helix chain 'B' and resid 484 through 493 removed outlier: 4.089A pdb=" N CYS B 490 " --> pdb=" O LEU B 486 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 529 removed outlier: 3.640A pdb=" N ILE B 518 " --> pdb=" O SER B 514 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL B 519 " --> pdb=" O TRP B 515 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU B 521 " --> pdb=" O GLU B 517 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU B 524 " --> pdb=" O ASN B 520 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER B 528 " --> pdb=" O GLU B 524 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU B 529 " --> pdb=" O LEU B 525 " (cutoff:3.500A) Processing helix chain 'B' and resid 537 through 542 removed outlier: 4.227A pdb=" N THR B 542 " --> pdb=" O LEU B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 551 removed outlier: 3.546A pdb=" N VAL B 548 " --> pdb=" O LEU B 544 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER B 549 " --> pdb=" O ASP B 545 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS B 550 " --> pdb=" O TRP B 546 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LEU B 551 " --> pdb=" O VAL B 547 " (cutoff:3.500A) Processing helix chain 'B' and resid 559 through 569 removed outlier: 3.589A pdb=" N LEU B 564 " --> pdb=" O ILE B 560 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR B 565 " --> pdb=" O LEU B 561 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL B 567 " --> pdb=" O VAL B 563 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU B 568 " --> pdb=" O LEU B 564 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) Processing helix chain 'B' and resid 582 through 594 Processing helix chain 'B' and resid 597 through 608 removed outlier: 4.011A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 625 removed outlier: 4.165A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU B 620 " --> pdb=" O SER B 616 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR B 622 " --> pdb=" O GLN B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 864 through 888 removed outlier: 3.863A pdb=" N ILE B 870 " --> pdb=" O HIS B 866 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS B 873 " --> pdb=" O ARG B 869 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N HIS B 879 " --> pdb=" O ALA B 875 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR B 885 " --> pdb=" O LEU B 881 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE B 887 " --> pdb=" O ALA B 883 " (cutoff:3.500A) Processing helix chain 'B' and resid 914 through 932 removed outlier: 3.767A pdb=" N ASN B 919 " --> pdb=" O GLU B 915 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU B 929 " --> pdb=" O SER B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 980 through 1001 removed outlier: 3.871A pdb=" N LEU B 984 " --> pdb=" O ALA B 980 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP B 986 " --> pdb=" O THR B 982 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA B 989 " --> pdb=" O VAL B 985 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1041 removed outlier: 3.922A pdb=" N LYS B1032 " --> pdb=" O ASP B1028 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU B1039 " --> pdb=" O ASN B1035 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLN B1041 " --> pdb=" O ASP B1037 " (cutoff:3.500A) Processing helix chain 'B' and resid 1042 through 1049 Processing helix chain 'B' and resid 1078 through 1082 Processing helix chain 'B' and resid 1575 through 1579 removed outlier: 3.646A pdb=" N ALA B1578 " --> pdb=" O LEU B1575 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET B1579 " --> pdb=" O SER B1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1575 through 1579' Processing helix chain 'B' and resid 1652 through 1657 removed outlier: 3.538A pdb=" N ARG B1656 " --> pdb=" O GLU B1652 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU B1657 " --> pdb=" O LEU B1653 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1652 through 1657' Processing helix chain 'B' and resid 1658 through 1674 removed outlier: 4.143A pdb=" N HIS B1665 " --> pdb=" O ARG B1661 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR B1670 " --> pdb=" O THR B1666 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ARG B1671 " --> pdb=" O LEU B1667 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1684 removed outlier: 3.632A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) Processing helix chain 'B' and resid 1695 through 1700 removed outlier: 4.282A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ASP B1700 " --> pdb=" O HIS B1696 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1695 through 1700' 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 1730 removed outlier: 4.169A pdb=" N ARG B1725 " --> pdb=" O GLU B1721 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N SER B1726 " --> pdb=" O SER B1722 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1744 Processing helix chain 'B' and resid 1803 through 1823 removed outlier: 3.776A pdb=" N LEU B1807 " --> pdb=" O PRO B1803 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP B1809 " --> pdb=" O GLU B1805 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU B1815 " --> pdb=" O ALA B1811 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY B1816 " --> pdb=" O LEU B1812 " (cutoff:3.500A) Processing helix chain 'B' and resid 1833 through 1838 Processing helix chain 'B' and resid 1840 through 1851 removed outlier: 3.642A pdb=" N SER B1846 " --> pdb=" O LEU B1842 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU B1848 " --> pdb=" O LEU B1844 " (cutoff:3.500A) removed outlier: 3.519A 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 1977 removed outlier: 3.927A pdb=" N LEU B1937 " --> pdb=" O GLU B1933 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR B1945 " --> pdb=" O ASN B1941 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE B1946 " --> pdb=" O LEU B1942 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP B1948 " --> pdb=" O GLU B1944 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU B1950 " --> pdb=" O PHE B1946 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU B1963 " --> pdb=" O ALA B1959 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG B1964 " --> pdb=" O ALA B1960 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N VAL B1966 " --> pdb=" O ALA B1962 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS B1968 " --> pdb=" O ARG B1964 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA B1971 " --> pdb=" O ASP B1967 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN B1972 " --> pdb=" O LYS B1968 " (cutoff:3.500A) Processing helix chain 'B' and resid 1977 through 1982 Processing helix chain 'B' and resid 1989 through 1994 Processing helix chain 'B' and resid 1994 through 1999 removed outlier: 3.860A pdb=" N PHE B1998 " --> pdb=" O ARG B1994 " (cutoff:3.500A) Processing helix chain 'B' and resid 2001 through 2014 removed outlier: 4.133A pdb=" N ASN B2007 " --> pdb=" O GLN B2003 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N HIS B2011 " --> pdb=" O ASN B2007 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N PHE B2012 " --> pdb=" O MET B2008 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS B2013 " --> pdb=" O LEU B2009 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP B2014 " --> pdb=" O LEU B2010 " (cutoff:3.500A) Processing helix chain 'B' and resid 2029 through 2042 removed outlier: 3.718A pdb=" N LEU B2039 " --> pdb=" O HIS B2035 " (cutoff:3.500A) Processing helix chain 'B' and resid 2094 through 2107 removed outlier: 3.532A pdb=" N HIS B2100 " --> pdb=" O GLU B2096 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL B2103 " --> pdb=" O SER B2099 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA B2106 " --> pdb=" O VAL B2102 " (cutoff:3.500A) Processing helix chain 'B' and resid 2113 through 2129 removed outlier: 3.865A pdb=" N VAL B2117 " --> pdb=" O SER B2113 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER B2122 " --> pdb=" O ARG B2118 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN B2127 " --> pdb=" O LEU B2123 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) Processing helix chain 'B' and resid 2129 through 2138 removed outlier: 3.696A pdb=" N ALA B2137 " --> pdb=" O GLU B2133 " (cutoff:3.500A) Processing helix chain 'B' and resid 2148 through 2165 removed outlier: 3.601A pdb=" N THR B2152 " --> pdb=" O SER B2148 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B2154 " --> pdb=" O GLU B2150 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY B2160 " --> pdb=" O LEU B2156 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN B2161 " --> pdb=" O GLU B2157 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU B2165 " --> pdb=" O GLN B2161 " (cutoff:3.500A) Processing helix chain 'B' and resid 2171 through 2186 removed outlier: 3.626A pdb=" N ASN B2176 " --> pdb=" O PRO B2172 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU B2177 " --> pdb=" O GLN B2173 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET B2178 " --> pdb=" O GLU B2174 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN B2184 " --> pdb=" O GLN B2180 " (cutoff:3.500A) Processing helix chain 'B' and resid 2189 through 2194 Processing helix chain 'B' and resid 2194 through 2201 removed outlier: 4.204A pdb=" N MET B2198 " --> pdb=" O HIS B2194 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ARG B2199 " --> pdb=" O PRO B2195 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA B2200 " --> pdb=" O ASN B2196 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU B2201 " --> pdb=" O LEU B2197 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2194 through 2201' Processing helix chain 'B' and resid 2202 through 2216 removed outlier: 3.569A pdb=" N VAL B2207 " --> pdb=" O MET B2203 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN B2213 " --> pdb=" O GLU B2209 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL B2214 " --> pdb=" O VAL B2210 " (cutoff:3.500A) Processing helix chain 'B' and resid 2228 through 2242 removed outlier: 3.576A pdb=" N CYS B2237 " --> pdb=" O CYS B2233 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR B2238 " --> pdb=" O ARG B2234 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE B2239 " --> pdb=" O PHE B2235 " (cutoff:3.500A) Processing helix chain 'B' and resid 2245 through 2252 removed outlier: 3.747A pdb=" N ASP B2252 " --> pdb=" O ARG B2248 " (cutoff:3.500A) Processing helix chain 'B' and resid 2253 through 2261 removed outlier: 3.997A pdb=" N ASN B2260 " --> pdb=" O TYR B2256 " (cutoff:3.500A) Processing helix chain 'B' and resid 2271 through 2279 removed outlier: 3.749A pdb=" N ALA B2276 " --> pdb=" O PRO B2272 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B2279 " --> pdb=" O VAL B2275 " (cutoff:3.500A) Processing helix chain 'B' and resid 2294 through 2306 removed outlier: 3.763A pdb=" N VAL B2299 " --> pdb=" O LEU B2295 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY B2304 " --> pdb=" O SER B2300 " (cutoff:3.500A) Processing helix chain 'B' and resid 2310 through 2315 removed outlier: 4.252A pdb=" N ALA B2315 " --> pdb=" O PRO B2311 " (cutoff:3.500A) Processing helix chain 'B' and resid 2326 through 2331 Processing helix chain 'B' and resid 2332 through 2337 Processing helix chain 'B' and resid 2346 through 2358 removed outlier: 4.128A pdb=" N ALA B2350 " --> pdb=" O VAL B2346 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N VAL B2352 " --> pdb=" O GLU B2348 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL B2353 " --> pdb=" O ASN B2349 " (cutoff:3.500A) Processing helix chain 'B' and resid 2360 through 2364 removed outlier: 3.539A pdb=" N PHE B2364 " --> pdb=" O PRO B2361 " (cutoff:3.500A) Processing helix chain 'B' and resid 2375 through 2388 removed outlier: 3.562A pdb=" N ALA B2379 " --> pdb=" O GLY B2375 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ARG B2385 " --> pdb=" O GLU B2381 " (cutoff:3.500A) Processing helix chain 'B' and resid 2418 through 2436 removed outlier: 3.537A pdb=" N MET B2423 " --> pdb=" O GLY B2419 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE B2425 " --> pdb=" O ALA B2421 " (cutoff:3.500A) Processing helix chain 'B' and resid 2440 through 2445 removed outlier: 4.053A pdb=" N ALA B2445 " --> pdb=" O HIS B2441 " (cutoff:3.500A) Processing helix chain 'B' and resid 2450 through 2461 removed outlier: 3.675A pdb=" N ARG B2454 " --> pdb=" O ALA B2450 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N VAL B2461 " --> pdb=" O LEU B2457 " (cutoff:3.500A) Processing helix chain 'B' and resid 2466 through 2471 Processing helix chain 'B' and resid 2495 through 2499 removed outlier: 3.678A pdb=" N UNK B2498 " --> pdb=" O UNK B2495 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N UNK B2499 " --> pdb=" O UNK B2496 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2495 through 2499' Processing helix chain 'B' and resid 2502 through 2507 removed outlier: 3.798A pdb=" N UNK B2506 " --> pdb=" O UNK B2502 " (cutoff:3.500A) Processing helix chain 'B' and resid 2516 through 2531 removed outlier: 4.381A pdb=" N UNK B2523 " --> pdb=" O UNK B2519 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N UNK B2525 " --> pdb=" O UNK B2521 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N UNK B2526 " --> pdb=" O UNK B2522 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N UNK B2527 " --> pdb=" O UNK B2523 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N UNK B2528 " --> pdb=" O UNK B2524 " (cutoff:3.500A) Processing helix chain 'B' and resid 2542 through 2547 removed outlier: 3.768A pdb=" N UNK B2546 " --> pdb=" O UNK B2542 " (cutoff:3.500A) Processing helix chain 'B' and resid 2551 through 2556 removed outlier: 3.955A pdb=" N UNK B2555 " --> pdb=" O UNK B2551 " (cutoff:3.500A) Processing helix chain 'B' and resid 2567 through 2581 Processing helix chain 'B' and resid 2587 through 2600 removed outlier: 3.527A pdb=" N UNK B2597 " --> pdb=" O UNK B2593 " (cutoff:3.500A) Processing helix chain 'B' and resid 2610 through 2618 removed outlier: 3.529A pdb=" N UNK B2617 " --> pdb=" O UNK B2613 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N UNK B2618 " --> pdb=" O UNK B2614 " (cutoff:3.500A) Processing helix chain 'B' and resid 2626 through 2640 removed outlier: 4.020A pdb=" N UNK B2630 " --> pdb=" O UNK B2626 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N UNK B2631 " --> pdb=" O UNK B2627 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N UNK B2635 " --> pdb=" O UNK B2631 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N UNK B2639 " --> pdb=" O UNK B2635 " (cutoff:3.500A) Processing helix chain 'B' and resid 2641 through 2643 No H-bonds generated for 'chain 'B' and resid 2641 through 2643' Processing helix chain 'B' and resid 2650 through 2665 Processing helix chain 'B' and resid 2666 through 2668 No H-bonds generated for 'chain 'B' and resid 2666 through 2668' Processing helix chain 'B' and resid 2675 through 2680 removed outlier: 3.862A pdb=" N UNK B2680 " --> pdb=" O UNK B2676 " (cutoff:3.500A) Processing helix chain 'B' and resid 2685 through 2690 removed outlier: 3.556A pdb=" N UNK B2689 " --> pdb=" O UNK B2685 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N UNK B2690 " --> pdb=" O UNK B2686 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2685 through 2690' Processing helix chain 'B' and resid 2748 through 2773 removed outlier: 3.792A pdb=" N SER B2753 " --> pdb=" O GLU B2749 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N PHE B2754 " --> pdb=" O LYS B2750 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS B2763 " --> pdb=" O ALA B2759 " (cutoff:3.500A) Processing helix chain 'B' and resid 2793 through 2797 removed outlier: 3.635A pdb=" N PHE B2797 " --> pdb=" O TYR B2794 " (cutoff:3.500A) Processing helix chain 'B' and resid 2809 through 2820 removed outlier: 3.851A pdb=" N ALA B2815 " --> pdb=" O GLU B2811 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N MET B2816 " --> pdb=" O SER B2812 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE B2817 " --> pdb=" O LEU B2813 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2896 removed outlier: 4.303A pdb=" N MET B2874 " --> pdb=" O GLU B2870 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA B2875 " --> pdb=" O LEU B2871 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU B2876 " --> pdb=" O GLN B2872 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA B2879 " --> pdb=" O ALA B2875 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU B2880 " --> pdb=" O GLU B2876 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N TRP B2886 " --> pdb=" O TYR B2882 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA B2896 " --> pdb=" O GLN B2892 " (cutoff:3.500A) Processing helix chain 'B' and resid 2907 through 2911 Processing helix chain 'B' and resid 2914 through 2932 removed outlier: 3.641A pdb=" N ARG B2918 " --> pdb=" O LYS B2914 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ARG B2920 " --> pdb=" O LYS B2916 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU B2921 " --> pdb=" O ALA B2917 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU B2927 " --> pdb=" O ALA B2923 " (cutoff:3.500A) Processing helix chain 'B' and resid 2950 through 2966 removed outlier: 4.525A pdb=" N UNK B2956 " --> pdb=" O UNK B2952 " (cutoff:3.500A) Processing helix chain 'B' and resid 2966 through 2976 Processing helix chain 'B' and resid 2999 through 3015 removed outlier: 3.690A pdb=" N UNK B3004 " --> pdb=" O UNK B3000 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N UNK B3006 " --> pdb=" O UNK B3002 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N UNK B3009 " --> pdb=" O UNK B3005 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N UNK B3010 " --> pdb=" O UNK B3006 " (cutoff:3.500A) Processing helix chain 'B' and resid 3017 through 3022 Processing helix chain 'B' and resid 3025 through 3040 removed outlier: 3.580A pdb=" N UNK B3031 " --> pdb=" O UNK B3027 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N UNK B3032 " --> pdb=" O UNK B3028 " (cutoff:3.500A) Processing helix chain 'B' and resid 3052 through 3063 removed outlier: 4.339A pdb=" N UNK B3056 " --> pdb=" O UNK B3052 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N UNK B3057 " --> pdb=" O UNK B3053 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N UNK B3061 " --> pdb=" O UNK B3057 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N UNK B3062 " --> pdb=" O UNK B3058 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N UNK B3063 " --> pdb=" O UNK B3059 " (cutoff:3.500A) Processing helix chain 'B' and resid 3141 through 3146 Processing helix chain 'B' and resid 3146 through 3161 removed outlier: 4.171A pdb=" N UNK B3154 " --> pdb=" O UNK B3150 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N UNK B3155 " --> pdb=" O UNK B3151 " (cutoff:3.500A) Processing helix chain 'B' and resid 3175 through 3187 removed outlier: 3.614A pdb=" N UNK B3182 " --> pdb=" O UNK B3178 " (cutoff:3.500A) Processing helix chain 'B' and resid 3198 through 3211 removed outlier: 3.614A pdb=" N UNK B3205 " --> pdb=" O UNK B3201 " (cutoff:3.500A) Processing helix chain 'B' and resid 3224 through 3230 removed outlier: 3.927A pdb=" N UNK B3228 " --> pdb=" O UNK B3224 " (cutoff:3.500A) Processing helix chain 'B' and resid 3248 through 3254 removed outlier: 3.587A pdb=" N UNK B3252 " --> pdb=" O UNK B3248 " (cutoff:3.500A) Processing helix chain 'B' and resid 3271 through 3285 removed outlier: 3.754A pdb=" N UNK B3281 " --> pdb=" O UNK B3277 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N UNK B3282 " --> pdb=" O UNK B3278 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N UNK B3284 " --> pdb=" O UNK B3280 " (cutoff:3.500A) Processing helix chain 'B' and resid 3301 through 3304 Processing helix chain 'B' and resid 3305 through 3310 Processing helix chain 'B' and resid 3316 through 3321 removed outlier: 3.770A pdb=" N UNK B3321 " --> pdb=" O UNK B3317 " (cutoff:3.500A) Processing helix chain 'B' and resid 3321 through 3330 removed outlier: 3.642A pdb=" N UNK B3330 " --> pdb=" O UNK B3326 " (cutoff:3.500A) Processing helix chain 'B' and resid 3331 through 3333 No H-bonds generated for 'chain 'B' and resid 3331 through 3333' Processing helix chain 'B' and resid 3344 through 3349 removed outlier: 3.627A pdb=" N UNK B3348 " --> pdb=" O UNK B3344 " (cutoff:3.500A) Processing helix chain 'B' and resid 3361 through 3388 Processing helix chain 'B' and resid 3399 through 3409 removed outlier: 3.702A pdb=" N UNK B3403 " --> pdb=" O UNK B3399 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N UNK B3405 " --> pdb=" O UNK B3401 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N UNK B3407 " --> pdb=" O UNK B3403 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N UNK B3409 " --> pdb=" O UNK B3405 " (cutoff:3.500A) Processing helix chain 'B' and resid 3410 through 3425 removed outlier: 4.041A pdb=" N UNK B3416 " --> pdb=" O UNK B3412 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N UNK B3417 " --> pdb=" O UNK B3413 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N UNK B3420 " --> pdb=" O UNK B3416 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N UNK B3421 " --> pdb=" O UNK B3417 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N UNK B3425 " --> pdb=" O UNK B3421 " (cutoff:3.500A) Processing helix chain 'B' and resid 3437 through 3443 removed outlier: 3.510A pdb=" N UNK B3441 " --> pdb=" O UNK B3437 " (cutoff:3.500A) Processing helix chain 'B' and resid 3445 through 3450 Processing helix chain 'B' and resid 3461 through 3468 removed outlier: 3.599A pdb=" N UNK B3468 " --> pdb=" O UNK B3464 " (cutoff:3.500A) Processing helix chain 'B' and resid 3518 through 3521 Processing helix chain 'B' and resid 3522 through 3527 removed outlier: 3.593A pdb=" N UNK B3527 " --> pdb=" O UNK B3523 " (cutoff:3.500A) Processing helix chain 'B' and resid 3551 through 3560 removed outlier: 3.545A pdb=" N UNK B3558 " --> pdb=" O UNK B3554 " (cutoff:3.500A) Processing helix chain 'B' and resid 3574 through 3582 removed outlier: 3.540A pdb=" N UNK B3579 " --> pdb=" O UNK B3575 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N UNK B3580 " --> pdb=" O UNK B3576 " (cutoff:3.500A) Processing helix chain 'B' and resid 3589 through 3611 removed outlier: 3.504A pdb=" N UNK B3593 " --> pdb=" O UNK B3589 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N UNK B3595 " --> pdb=" O UNK B3591 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N UNK B3598 " --> pdb=" O UNK B3594 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N UNK B3600 " --> pdb=" O UNK B3596 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N UNK B3601 " --> pdb=" O UNK B3597 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N UNK B3610 " --> pdb=" O UNK B3606 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N UNK B3611 " --> pdb=" O UNK B3607 " (cutoff:3.500A) Processing helix chain 'B' and resid 3645 through 3656 removed outlier: 3.524A 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: 3.933A pdb=" N ILE B3674 " --> pdb=" O GLU B3670 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP B3676 " --> pdb=" O ARG B3672 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU B3677 " --> pdb=" O MET B3673 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER B3678 " --> pdb=" O ILE B3674 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA B3680 " --> pdb=" O ASP B3676 " (cutoff:3.500A) 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: 3.774A pdb=" N LEU B3710 " --> pdb=" O SER B3706 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N THR B3711 " --> pdb=" O ARG B3707 " (cutoff:3.500A) Processing helix chain 'B' and resid 3719 through 3738 removed outlier: 3.603A pdb=" N MET B3723 " --> pdb=" O ASP B3719 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA B3724 " --> pdb=" O TYR B3720 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TYR B3725 " --> pdb=" O LEU B3721 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP B3727 " --> pdb=" O MET B3723 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE B3728 " --> pdb=" O ALA B3724 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER B3732 " --> pdb=" O ILE B3728 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N CYS B3733 " --> pdb=" O MET B3729 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N GLU B3736 " --> pdb=" O SER B3732 " (cutoff:3.500A) Processing helix chain 'B' and resid 3752 through 3769 removed outlier: 3.551A pdb=" N LEU B3763 " --> pdb=" O GLU B3759 " (cutoff:3.500A) Processing helix chain 'B' and resid 3771 through 3776 Processing helix chain 'B' and resid 3777 through 3782 removed outlier: 4.193A pdb=" N GLN B3781 " --> pdb=" O GLU B3777 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET B3782 " --> pdb=" O MET B3778 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 3777 through 3782' Processing helix chain 'B' and resid 3791 through 3805 removed outlier: 4.121A pdb=" N LYS B3799 " --> pdb=" O SER B3795 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU B3800 " --> pdb=" O SER B3796 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER B3803 " --> pdb=" O LYS B3799 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU B3805 " --> pdb=" O GLY B3801 " (cutoff:3.500A) Processing helix chain 'B' and resid 3809 through 3824 removed outlier: 3.519A pdb=" N TYR B3819 " --> pdb=" O LYS B3815 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS B3823 " --> pdb=" O TYR B3819 " (cutoff:3.500A) Processing helix chain 'B' and resid 3828 through 3838 Processing helix chain 'B' and resid 3843 through 3856 removed outlier: 3.514A pdb=" N ARG B3849 " --> pdb=" O ASN B3845 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN B3850 " --> pdb=" O ALA B3846 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS B3852 " --> pdb=" O GLU B3848 " (cutoff:3.500A) Processing helix chain 'B' and resid 3880 through 3892 removed outlier: 3.692A pdb=" N PHE B3885 " --> pdb=" O THR B3881 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N CYS B3892 " --> pdb=" O LEU B3888 " (cutoff:3.500A) Processing helix chain 'B' and resid 3899 through 3905 removed outlier: 3.598A pdb=" N ARG B3904 " --> pdb=" O GLN B3900 " (cutoff:3.500A) Processing helix chain 'B' and resid 3914 through 3938 removed outlier: 3.721A pdb=" N CYS B3918 " --> pdb=" O ASN B3914 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER B3929 " --> pdb=" O ARG B3925 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASP B3932 " --> pdb=" O GLU B3928 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR B3936 " --> pdb=" O ASP B3932 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N TYR B3937 " --> pdb=" O PHE B3933 " (cutoff:3.500A) Processing helix chain 'B' and resid 3944 through 3967 removed outlier: 3.598A pdb=" N ASN B3950 " --> pdb=" O GLN B3946 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LYS B3953 " --> pdb=" O ARG B3949 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ALA B3954 " --> pdb=" O ASN B3950 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLN B3960 " --> pdb=" O SER B3956 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU B3967 " --> pdb=" O ASN B3963 " (cutoff:3.500A) Processing helix chain 'B' and resid 3973 through 3982 removed outlier: 3.515A pdb=" N HIS B3982 " --> pdb=" O GLN B3978 " (cutoff:3.500A) Processing helix chain 'B' and resid 3984 through 3999 removed outlier: 3.749A pdb=" N ALA B3988 " --> pdb=" O ARG B3984 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL B3990 " --> pdb=" O TRP B3986 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLY B3991 " --> pdb=" O ASP B3987 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N PHE B3992 " --> pdb=" O ALA B3988 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU B3993 " --> pdb=" O VAL B3989 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ALA B3997 " --> pdb=" O LEU B3993 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS B3998 " --> pdb=" O HIS B3994 " (cutoff:3.500A) Processing helix chain 'B' and resid 4002 through 4008 removed outlier: 3.896A pdb=" N ASP B4006 " --> pdb=" O LEU B4003 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N SER B4007 " --> pdb=" O ALA B4004 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N SER B4008 " --> pdb=" O GLN B4005 " (cutoff:3.500A) Processing helix chain 'B' and resid 4009 through 4032 removed outlier: 3.736A pdb=" N GLU B4015 " --> pdb=" O GLU B4011 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASP B4018 " --> pdb=" O LYS B4014 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS B4021 " --> pdb=" O LEU B4017 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N MET B4026 " --> pdb=" O ASP B4022 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU B4031 " --> pdb=" O LEU B4027 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU B4032 " --> pdb=" O LEU B4028 " (cutoff:3.500A) Processing helix chain 'B' and resid 4040 through 4051 removed outlier: 3.711A pdb=" N VAL B4045 " --> pdb=" O ALA B4041 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP B4046 " --> pdb=" O ARG B4042 " (cutoff:3.500A) Processing helix chain 'B' and resid 4051 through 4072 removed outlier: 3.989A pdb=" N GLU B4056 " --> pdb=" O SER B4052 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N MET B4057 " --> pdb=" O SER B4053 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE B4065 " --> pdb=" O PHE B4061 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS B4067 " --> pdb=" O ASP B4063 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS B4069 " --> pdb=" O PHE B4065 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ASP B4070 " --> pdb=" O LEU B4066 " (cutoff:3.500A) Processing helix chain 'B' and resid 4074 through 4079 Processing helix chain 'B' and resid 4090 through 4100 removed outlier: 3.905A pdb=" N MET B4097 " --> pdb=" O PHE B4093 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASP B4098 " --> pdb=" O GLN B4094 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLN B4100 " --> pdb=" O ALA B4096 " (cutoff:3.500A) Processing helix chain 'B' and resid 4104 through 4115 removed outlier: 3.641A pdb=" N SER B4115 " --> pdb=" O LEU B4111 " (cutoff:3.500A) Processing helix chain 'B' and resid 4117 through 4122 removed outlier: 4.041A pdb=" N MET B4122 " --> pdb=" O ASP B4118 " (cutoff:3.500A) Processing helix chain 'B' and resid 4124 through 4129 Processing helix chain 'B' and resid 4133 through 4136 Processing helix chain 'B' and resid 4137 through 4154 removed outlier: 3.650A pdb=" N ALA B4144 " --> pdb=" O GLY B4140 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR B4148 " --> pdb=" O ALA B4144 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N HIS B4153 " --> pdb=" O ASN B4149 " (cutoff:3.500A) Processing helix chain 'B' and resid 4157 through 4167 removed outlier: 4.104A pdb=" N PHE B4163 " --> pdb=" O ARG B4159 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU B4165 " --> pdb=" O ARG B4161 " (cutoff:3.500A) Processing helix chain 'B' and resid 4167 through 4174 Processing helix chain 'B' and resid 4200 through 4206 Processing helix chain 'B' and resid 4207 through 4224 removed outlier: 3.948A pdb=" N SER B4213 " --> pdb=" O GLN B4209 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE B4219 " --> pdb=" O ARG B4215 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL B4222 " --> pdb=" O ILE B4218 " (cutoff:3.500A) Processing helix chain 'B' and resid 4228 through 4249 removed outlier: 3.844A pdb=" N VAL B4235 " --> pdb=" O MET B4231 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP B4240 " --> pdb=" O SER B4236 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE B4242 " --> pdb=" O CYS B4238 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N PHE B4243 " --> pdb=" O GLU B4239 " (cutoff:3.500A) Processing helix chain 'B' and resid 4543 through 4558 removed outlier: 3.507A pdb=" N GLN B4547 " --> pdb=" O GLU B4543 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL B4549 " --> pdb=" O GLU B4545 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N TYR B4554 " --> pdb=" O LYS B4550 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASN B4558 " --> pdb=" O TYR B4554 " (cutoff:3.500A) Processing helix chain 'B' and resid 4558 through 4576 removed outlier: 3.796A pdb=" N LEU B4562 " --> pdb=" O ASN B4558 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA B4570 " --> pdb=" O ALA B4566 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N PHE B4571 " --> pdb=" O LEU B4567 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA B4572 " --> pdb=" O PHE B4568 " (cutoff:3.500A) Processing helix chain 'B' and resid 4643 through 4665 removed outlier: 3.534A pdb=" N LEU B4648 " --> pdb=" O TRP B4644 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU B4649 " --> pdb=" O CYS B4645 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N CYS B4657 " --> pdb=" O VAL B4653 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE B4658 " --> pdb=" O ALA B4654 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE B4659 " --> pdb=" O PHE B4655 " (cutoff:3.500A) Processing helix chain 'B' and resid 4667 through 4683 removed outlier: 3.608A pdb=" N GLU B4676 " --> pdb=" O LYS B4672 " (cutoff:3.500A) Processing helix chain 'B' and resid 4696 through 4702 removed outlier: 3.655A pdb=" N GLN B4700 " --> pdb=" O ASP B4696 " (cutoff:3.500A) removed outlier: 3.649A 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 4719 through 4728 removed outlier: 3.769A pdb=" N LEU B4725 " --> pdb=" O LYS B4721 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP B4726 " --> pdb=" O ARG B4722 " (cutoff:3.500A) Processing helix chain 'B' and resid 4733 through 4741 Processing helix chain 'B' and resid 4745 through 4753 removed outlier: 5.162A pdb=" N THR B4751 " --> pdb=" O SER B4747 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA B4752 " --> pdb=" O LEU B4748 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4786 Processing helix chain 'B' and resid 4786 through 4801 removed outlier: 3.697A pdb=" N TYR B4795 " --> pdb=" O TYR B4791 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER B4799 " --> pdb=" O TYR B4795 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU B4800 " --> pdb=" O MET B4796 " (cutoff:3.500A) Processing helix chain 'B' and resid 4802 through 4804 No H-bonds generated for 'chain 'B' and resid 4802 through 4804' Processing helix chain 'B' and resid 4811 through 4818 removed outlier: 4.011A pdb=" N ASP B4815 " --> pdb=" O ALA B4811 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE B4816 " --> pdb=" O HIS B4812 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N MET B4818 " --> pdb=" O LEU B4814 " (cutoff:3.500A) Processing helix chain 'B' and resid 4820 through 4833 removed outlier: 3.797A pdb=" N ILE B4826 " --> pdb=" O THR B4822 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL B4830 " --> pdb=" O ILE B4826 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN B4833 " --> pdb=" O SER B4829 " (cutoff:3.500A) Processing helix chain 'B' and resid 4833 through 4858 removed outlier: 3.818A pdb=" N VAL B4838 " --> pdb=" O GLY B4834 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N MET B4839 " --> pdb=" O LYS B4835 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY B4842 " --> pdb=" O VAL B4838 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU B4843 " --> pdb=" O MET B4839 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL B4848 " --> pdb=" O LEU B4844 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL B4854 " --> pdb=" O LEU B4850 " (cutoff:3.500A) Processing helix chain 'B' and resid 4859 through 4863 removed outlier: 3.917A pdb=" N TYR B4863 " --> pdb=" O ARG B4860 " (cutoff:3.500A) Processing helix chain 'B' and resid 4879 through 4894 removed outlier: 3.675A pdb=" N MET B4887 " --> pdb=" O TYR B4883 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N VAL B4891 " --> pdb=" O MET B4887 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ARG B4892 " --> pdb=" O TYR B4888 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLY B4894 " --> pdb=" O GLY B4890 " (cutoff:3.500A) Processing helix chain 'B' and resid 4912 through 4924 Processing helix chain 'B' and resid 4927 through 4954 removed outlier: 3.846A pdb=" N ILE B4932 " --> pdb=" O LEU B4928 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN B4933 " --> pdb=" O LEU B4929 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE B4936 " --> pdb=" O ILE B4932 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE B4937 " --> pdb=" O GLN B4933 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N PHE B4940 " --> pdb=" O ILE B4936 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG B4944 " --> pdb=" O PHE B4940 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN B4947 " --> pdb=" O LEU B4943 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LYS B4951 " --> pdb=" O GLN B4947 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLU B4952 " --> pdb=" O GLU B4948 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4969 removed outlier: 4.193A pdb=" N PHE B4968 " --> pdb=" O GLY B4964 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP B4969 " --> pdb=" O SER B4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4964 through 4969' Processing helix chain 'B' and resid 4973 through 4981 Processing helix chain 'B' and resid 4986 through 4997 removed outlier: 3.509A pdb=" N ASN B4997 " --> pdb=" O MET B4993 " (cutoff:3.500A) Processing helix chain 'B' and resid 5006 through 5017 removed outlier: 3.793A pdb=" N MET B5013 " --> pdb=" O TYR B5009 " (cutoff:3.500A) Processing helix chain 'E' and resid 74 through 82 removed outlier: 3.511A pdb=" N GLN E 79 " --> pdb=" O VAL E 75 " (cutoff:3.500A) Processing helix chain 'E' and resid 251 through 255 removed outlier: 3.716A pdb=" N THR E 254 " --> pdb=" O ALA E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 369 Processing helix chain 'E' and resid 396 through 420 removed outlier: 3.640A pdb=" N ILE E 404 " --> pdb=" O ALA E 400 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N HIS E 405 " --> pdb=" O ALA E 401 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN E 413 " --> pdb=" O GLY E 409 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE E 414 " --> pdb=" O LEU E 410 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS E 416 " --> pdb=" O ASN E 412 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLY E 417 " --> pdb=" O GLN E 413 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER E 420 " --> pdb=" O LYS E 416 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 452 removed outlier: 3.674A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 481 removed outlier: 3.574A pdb=" N GLN E 465 " --> pdb=" O HIS E 461 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER E 466 " --> pdb=" O GLU E 462 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ASN E 473 " --> pdb=" O ARG E 469 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG E 474 " --> pdb=" O SER E 470 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N PHE E 478 " --> pdb=" O ARG E 474 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN E 479 " --> pdb=" O GLN E 475 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU E 480 " --> pdb=" O SER E 476 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLU E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) Processing helix chain 'E' and resid 484 through 493 removed outlier: 4.088A pdb=" N CYS E 490 " --> pdb=" O LEU E 486 " (cutoff:3.500A) Processing helix chain 'E' and resid 514 through 529 removed outlier: 3.640A pdb=" N ILE E 518 " --> pdb=" O SER E 514 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL E 519 " --> pdb=" O TRP E 515 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU E 521 " --> pdb=" O GLU E 517 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU E 524 " --> pdb=" O ASN E 520 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N SER E 528 " --> pdb=" O GLU E 524 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU E 529 " --> pdb=" O LEU E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 537 through 542 removed outlier: 4.228A pdb=" N THR E 542 " --> pdb=" O LEU E 539 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 551 removed outlier: 3.546A pdb=" N VAL E 548 " --> pdb=" O LEU E 544 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER E 549 " --> pdb=" O ASP E 545 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LYS E 550 " --> pdb=" O TRP E 546 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N LEU E 551 " --> pdb=" O VAL E 547 " (cutoff:3.500A) Processing helix chain 'E' and resid 559 through 569 removed outlier: 3.589A pdb=" N LEU E 564 " --> pdb=" O ILE E 560 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR E 565 " --> pdb=" O LEU E 561 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL E 567 " --> pdb=" O VAL E 563 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU E 568 " --> pdb=" O LEU E 564 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) Processing helix chain 'E' and resid 582 through 594 Processing helix chain 'E' and resid 597 through 608 removed outlier: 4.011A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 625 removed outlier: 4.165A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU E 620 " --> pdb=" O SER E 616 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR E 622 " --> pdb=" O GLN E 618 " (cutoff:3.500A) Processing helix chain 'E' and resid 864 through 888 removed outlier: 3.863A pdb=" N ILE E 870 " --> pdb=" O HIS E 866 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU E 872 " --> pdb=" O GLU E 868 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS E 873 " --> pdb=" O ARG E 869 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N HIS E 879 " --> pdb=" O ALA E 875 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR E 885 " --> pdb=" O LEU E 881 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ILE E 887 " --> pdb=" O ALA E 883 " (cutoff:3.500A) Processing helix chain 'E' and resid 914 through 932 removed outlier: 3.767A pdb=" N ASN E 919 " --> pdb=" O GLU E 915 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU E 929 " --> pdb=" O SER E 925 " (cutoff:3.500A) Processing helix chain 'E' and resid 980 through 1001 removed outlier: 3.871A pdb=" N LEU E 984 " --> pdb=" O ALA E 980 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP E 986 " --> pdb=" O THR E 982 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA E 989 " --> pdb=" O VAL E 985 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1041 removed outlier: 3.922A pdb=" N LYS E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU E1039 " --> pdb=" O ASN E1035 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLN E1041 " --> pdb=" O ASP E1037 " (cutoff:3.500A) Processing helix chain 'E' and resid 1042 through 1049 Processing helix chain 'E' and resid 1078 through 1082 Processing helix chain 'E' and resid 1575 through 1579 removed outlier: 3.646A pdb=" N ALA E1578 " --> pdb=" O LEU E1575 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET E1579 " --> pdb=" O SER E1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1575 through 1579' Processing helix chain 'E' and resid 1652 through 1657 removed outlier: 3.538A pdb=" N ARG E1656 " --> pdb=" O GLU E1652 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N LEU E1657 " --> pdb=" O LEU E1653 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1652 through 1657' Processing helix chain 'E' and resid 1658 through 1674 removed outlier: 4.144A pdb=" N HIS E1665 " --> pdb=" O ARG E1661 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR E1670 " --> pdb=" O THR E1666 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ARG E1671 " --> pdb=" O LEU E1667 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1684 removed outlier: 3.633A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) Processing helix chain 'E' and resid 1710 through 1712 No H-bonds generated for 'chain 'E' and resid 1710 through 1712' Processing helix chain 'E' and resid 1713 through 1720 Processing helix chain 'E' and resid 1720 through 1730 removed outlier: 4.168A pdb=" N ARG E1725 " --> pdb=" O GLU E1721 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N SER E1726 " --> pdb=" O SER E1722 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1744 Processing helix chain 'E' and resid 1803 through 1823 removed outlier: 3.777A pdb=" N LEU E1807 " --> pdb=" O PRO E1803 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP E1809 " --> pdb=" O GLU E1805 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU E1815 " --> pdb=" O ALA E1811 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY E1816 " --> pdb=" O LEU E1812 " (cutoff:3.500A) Processing helix chain 'E' and resid 1833 through 1838 Processing helix chain 'E' and resid 1840 through 1851 removed outlier: 3.642A pdb=" N SER E1846 " --> pdb=" O LEU E1842 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU E1848 " --> pdb=" O LEU E1844 " (cutoff:3.500A) removed outlier: 3.519A 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 1977 removed outlier: 3.927A pdb=" N LEU E1937 " --> pdb=" O GLU E1933 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR E1945 " --> pdb=" O ASN E1941 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N PHE E1946 " --> pdb=" O LEU E1942 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP E1948 " --> pdb=" O GLU E1944 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU E1950 " --> pdb=" O PHE E1946 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU E1963 " --> pdb=" O ALA E1959 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG E1964 " --> pdb=" O ALA E1960 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N VAL E1966 " --> pdb=" O ALA E1962 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LYS E1968 " --> pdb=" O ARG E1964 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ALA E1971 " --> pdb=" O ASP E1967 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ASN E1972 " --> pdb=" O LYS E1968 " (cutoff:3.500A) Processing helix chain 'E' and resid 1977 through 1982 Processing helix chain 'E' and resid 1989 through 1994 Processing helix chain 'E' and resid 1994 through 1999 removed outlier: 3.859A pdb=" N PHE E1998 " --> pdb=" O ARG E1994 " (cutoff:3.500A) Processing helix chain 'E' and resid 2001 through 2014 removed outlier: 4.133A pdb=" N ASN E2007 " --> pdb=" O GLN E2003 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N HIS E2011 " --> pdb=" O ASN E2007 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N PHE E2012 " --> pdb=" O MET E2008 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N LYS E2013 " --> pdb=" O LEU E2009 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASP E2014 " --> pdb=" O LEU E2010 " (cutoff:3.500A) Processing helix chain 'E' and resid 2029 through 2042 removed outlier: 3.718A pdb=" N LEU E2039 " --> pdb=" O HIS E2035 " (cutoff:3.500A) Processing helix chain 'E' and resid 2094 through 2107 removed outlier: 3.531A pdb=" N HIS E2100 " --> pdb=" O GLU E2096 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL E2103 " --> pdb=" O SER E2099 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA E2106 " --> pdb=" O VAL E2102 " (cutoff:3.500A) Processing helix chain 'E' and resid 2113 through 2129 removed outlier: 3.864A pdb=" N VAL E2117 " --> pdb=" O SER E2113 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER E2122 " --> pdb=" O ARG E2118 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN E2127 " --> pdb=" O LEU E2123 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) Processing helix chain 'E' and resid 2129 through 2138 removed outlier: 3.695A pdb=" N ALA E2137 " --> pdb=" O GLU E2133 " (cutoff:3.500A) Processing helix chain 'E' and resid 2148 through 2165 removed outlier: 3.601A pdb=" N THR E2152 " --> pdb=" O SER E2148 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER E2154 " --> pdb=" O GLU E2150 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY E2160 " --> pdb=" O LEU E2156 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN E2161 " --> pdb=" O GLU E2157 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU E2165 " --> pdb=" O GLN E2161 " (cutoff:3.500A) Processing helix chain 'E' and resid 2171 through 2186 removed outlier: 3.625A pdb=" N ASN E2176 " --> pdb=" O PRO E2172 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU E2177 " --> pdb=" O GLN E2173 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET E2178 " --> pdb=" O GLU E2174 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ASN E2184 " --> pdb=" O GLN E2180 " (cutoff:3.500A) Processing helix chain 'E' and resid 2189 through 2194 Processing helix chain 'E' and resid 2194 through 2201 removed outlier: 4.204A pdb=" N MET E2198 " --> pdb=" O HIS E2194 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG E2199 " --> pdb=" O PRO E2195 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA E2200 " --> pdb=" O ASN E2196 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU E2201 " --> pdb=" O LEU E2197 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2194 through 2201' Processing helix chain 'E' and resid 2202 through 2216 removed outlier: 3.570A pdb=" N VAL E2207 " --> pdb=" O MET E2203 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN E2213 " --> pdb=" O GLU E2209 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL E2214 " --> pdb=" O VAL E2210 " (cutoff:3.500A) Processing helix chain 'E' and resid 2228 through 2242 removed outlier: 3.576A pdb=" N CYS E2237 " --> pdb=" O CYS E2233 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N TYR E2238 " --> pdb=" O ARG E2234 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE E2239 " --> pdb=" O PHE E2235 " (cutoff:3.500A) Processing helix chain 'E' and resid 2245 through 2252 removed outlier: 3.747A pdb=" N ASP E2252 " --> pdb=" O ARG E2248 " (cutoff:3.500A) Processing helix chain 'E' and resid 2253 through 2261 removed outlier: 3.997A pdb=" N ASN E2260 " --> pdb=" O TYR E2256 " (cutoff:3.500A) Processing helix chain 'E' and resid 2271 through 2279 removed outlier: 3.749A pdb=" N ALA E2276 " --> pdb=" O PRO E2272 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER E2279 " --> pdb=" O VAL E2275 " (cutoff:3.500A) Processing helix chain 'E' and resid 2294 through 2306 removed outlier: 3.763A pdb=" N VAL E2299 " --> pdb=" O LEU E2295 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY E2304 " --> pdb=" O SER E2300 " (cutoff:3.500A) Processing helix chain 'E' and resid 2310 through 2315 removed outlier: 4.252A pdb=" N ALA E2315 " --> pdb=" O PRO E2311 " (cutoff:3.500A) Processing helix chain 'E' and resid 2326 through 2331 Processing helix chain 'E' and resid 2332 through 2337 Processing helix chain 'E' and resid 2346 through 2358 removed outlier: 4.127A pdb=" N ALA E2350 " --> pdb=" O VAL E2346 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL E2352 " --> pdb=" O GLU E2348 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL E2353 " --> pdb=" O ASN E2349 " (cutoff:3.500A) Processing helix chain 'E' and resid 2360 through 2364 removed outlier: 3.540A pdb=" N PHE E2364 " --> pdb=" O PRO E2361 " (cutoff:3.500A) Processing helix chain 'E' and resid 2375 through 2388 removed outlier: 3.562A pdb=" N ALA E2379 " --> pdb=" O GLY E2375 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG E2385 " --> pdb=" O GLU E2381 " (cutoff:3.500A) Processing helix chain 'E' and resid 2418 through 2436 removed outlier: 3.537A pdb=" N MET E2423 " --> pdb=" O GLY E2419 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE E2425 " --> pdb=" O ALA E2421 " (cutoff:3.500A) Processing helix chain 'E' and resid 2440 through 2445 removed outlier: 4.052A pdb=" N ALA E2445 " --> pdb=" O HIS E2441 " (cutoff:3.500A) Processing helix chain 'E' and resid 2450 through 2461 removed outlier: 3.676A pdb=" N ARG E2454 " --> pdb=" O ALA E2450 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL E2461 " --> pdb=" O LEU E2457 " (cutoff:3.500A) Processing helix chain 'E' and resid 2466 through 2471 Processing helix chain 'E' and resid 2495 through 2499 removed outlier: 3.679A pdb=" N UNK E2498 " --> pdb=" O UNK E2495 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK E2499 " --> pdb=" O UNK E2496 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2495 through 2499' Processing helix chain 'E' and resid 2502 through 2507 removed outlier: 3.800A pdb=" N UNK E2506 " --> pdb=" O UNK E2502 " (cutoff:3.500A) Processing helix chain 'E' and resid 2516 through 2531 removed outlier: 4.382A pdb=" N UNK E2523 " --> pdb=" O UNK E2519 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N UNK E2525 " --> pdb=" O UNK E2521 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N UNK E2526 " --> pdb=" O UNK E2522 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N UNK E2527 " --> pdb=" O UNK E2523 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N UNK E2528 " --> pdb=" O UNK E2524 " (cutoff:3.500A) Processing helix chain 'E' and resid 2542 through 2547 removed outlier: 3.768A pdb=" N UNK E2546 " --> pdb=" O UNK E2542 " (cutoff:3.500A) Processing helix chain 'E' and resid 2551 through 2557 removed outlier: 3.955A pdb=" N UNK E2555 " --> pdb=" O UNK E2551 " (cutoff:3.500A) Processing helix chain 'E' and resid 2567 through 2581 Processing helix chain 'E' and resid 2587 through 2600 removed outlier: 3.527A pdb=" N UNK E2597 " --> pdb=" O UNK E2593 " (cutoff:3.500A) Processing helix chain 'E' and resid 2610 through 2618 removed outlier: 3.529A pdb=" N UNK E2617 " --> pdb=" O UNK E2613 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N UNK E2618 " --> pdb=" O UNK E2614 " (cutoff:3.500A) Processing helix chain 'E' and resid 2626 through 2640 removed outlier: 4.019A pdb=" N UNK E2630 " --> pdb=" O UNK E2626 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N UNK E2631 " --> pdb=" O UNK E2627 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N UNK E2635 " --> pdb=" O UNK E2631 " (cutoff:3.500A) removed outlier: 3.664A 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 2665 Processing helix chain 'E' and resid 2666 through 2668 No H-bonds generated for 'chain 'E' and resid 2666 through 2668' Processing helix chain 'E' and resid 2675 through 2680 removed outlier: 3.862A pdb=" N UNK E2680 " --> pdb=" O UNK E2676 " (cutoff:3.500A) Processing helix chain 'E' and resid 2685 through 2690 removed outlier: 3.556A pdb=" N UNK E2689 " --> pdb=" O UNK E2685 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N UNK E2690 " --> pdb=" O UNK E2686 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2685 through 2690' Processing helix chain 'E' and resid 2748 through 2773 removed outlier: 3.793A pdb=" N SER E2753 " --> pdb=" O GLU E2749 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N PHE E2754 " --> pdb=" O LYS E2750 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS E2763 " --> pdb=" O ALA E2759 " (cutoff:3.500A) Processing helix chain 'E' and resid 2793 through 2797 removed outlier: 3.635A pdb=" N PHE E2797 " --> pdb=" O TYR E2794 " (cutoff:3.500A) Processing helix chain 'E' and resid 2809 through 2820 removed outlier: 3.851A pdb=" N ALA E2815 " --> pdb=" O GLU E2811 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET E2816 " --> pdb=" O SER E2812 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE E2817 " --> pdb=" O LEU E2813 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2896 removed outlier: 4.303A pdb=" N MET E2874 " --> pdb=" O GLU E2870 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA E2875 " --> pdb=" O LEU E2871 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU E2876 " --> pdb=" O GLN E2872 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA E2879 " --> pdb=" O ALA E2875 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLU E2880 " --> pdb=" O GLU E2876 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N TRP E2886 " --> pdb=" O TYR E2882 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA E2896 " --> pdb=" O GLN E2892 " (cutoff:3.500A) Processing helix chain 'E' and resid 2907 through 2911 Processing helix chain 'E' and resid 2914 through 2932 removed outlier: 3.641A pdb=" N ARG E2918 " --> pdb=" O LYS E2914 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ARG E2920 " --> pdb=" O LYS E2916 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU E2921 " --> pdb=" O ALA E2917 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU E2927 " --> pdb=" O ALA E2923 " (cutoff:3.500A) Processing helix chain 'E' and resid 2950 through 2966 removed outlier: 4.524A pdb=" N UNK E2956 " --> pdb=" O UNK E2952 " (cutoff:3.500A) Processing helix chain 'E' and resid 2966 through 2976 Processing helix chain 'E' and resid 2999 through 3015 removed outlier: 3.691A pdb=" N UNK E3004 " --> pdb=" O UNK E3000 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N UNK E3006 " --> pdb=" O UNK E3002 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N UNK E3009 " --> pdb=" O UNK E3005 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N UNK E3010 " --> pdb=" O UNK E3006 " (cutoff:3.500A) Processing helix chain 'E' and resid 3017 through 3022 Processing helix chain 'E' and resid 3025 through 3040 removed outlier: 3.584A pdb=" N UNK E3031 " --> pdb=" O UNK E3027 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N UNK E3032 " --> pdb=" O UNK E3028 " (cutoff:3.500A) Processing helix chain 'E' and resid 3052 through 3063 removed outlier: 4.339A pdb=" N UNK E3056 " --> pdb=" O UNK E3052 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N UNK E3057 " --> pdb=" O UNK E3053 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N UNK E3061 " --> pdb=" O UNK E3057 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N UNK E3062 " --> pdb=" O UNK E3058 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N UNK E3063 " --> pdb=" O UNK E3059 " (cutoff:3.500A) Processing helix chain 'E' and resid 3141 through 3146 Processing helix chain 'E' and resid 3146 through 3161 removed outlier: 4.171A pdb=" N UNK E3154 " --> pdb=" O UNK E3150 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N UNK E3155 " --> pdb=" O UNK E3151 " (cutoff:3.500A) Processing helix chain 'E' and resid 3175 through 3187 removed outlier: 3.617A pdb=" N UNK E3182 " --> pdb=" O UNK E3178 " (cutoff:3.500A) Processing helix chain 'E' and resid 3198 through 3211 removed outlier: 3.615A pdb=" N UNK E3205 " --> pdb=" O UNK E3201 " (cutoff:3.500A) Processing helix chain 'E' and resid 3224 through 3230 removed outlier: 3.925A pdb=" N UNK E3228 " --> pdb=" O UNK E3224 " (cutoff:3.500A) Processing helix chain 'E' and resid 3248 through 3254 removed outlier: 3.586A pdb=" N UNK E3252 " --> pdb=" O UNK E3248 " (cutoff:3.500A) Processing helix chain 'E' and resid 3271 through 3285 removed outlier: 3.751A pdb=" N UNK E3281 " --> pdb=" O UNK E3277 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N UNK E3282 " --> pdb=" O UNK E3278 " (cutoff:3.500A) removed outlier: 3.885A 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: 3.770A pdb=" N UNK E3321 " --> pdb=" O UNK E3317 " (cutoff:3.500A) Processing helix chain 'E' and resid 3321 through 3330 removed outlier: 3.643A pdb=" N UNK E3330 " --> pdb=" O UNK E3326 " (cutoff:3.500A) Processing helix chain 'E' and resid 3331 through 3333 No H-bonds generated for 'chain 'E' and resid 3331 through 3333' Processing helix chain 'E' and resid 3344 through 3349 removed outlier: 3.627A pdb=" N UNK E3348 " --> pdb=" O UNK E3344 " (cutoff:3.500A) Processing helix chain 'E' and resid 3361 through 3388 Processing helix chain 'E' and resid 3399 through 3409 removed outlier: 3.702A pdb=" N UNK E3403 " --> pdb=" O UNK E3399 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N UNK E3405 " --> pdb=" O UNK E3401 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N UNK E3407 " --> pdb=" O UNK E3403 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N UNK E3409 " --> pdb=" O UNK E3405 " (cutoff:3.500A) Processing helix chain 'E' and resid 3410 through 3425 removed outlier: 4.041A pdb=" N UNK E3416 " --> pdb=" O UNK E3412 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N UNK E3417 " --> pdb=" O UNK E3413 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N UNK E3420 " --> pdb=" O UNK E3416 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N UNK E3421 " --> pdb=" O UNK E3417 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N UNK E3425 " --> pdb=" O UNK E3421 " (cutoff:3.500A) Processing helix chain 'E' and resid 3437 through 3443 removed outlier: 3.510A pdb=" N UNK E3441 " --> pdb=" O UNK E3437 " (cutoff:3.500A) Processing helix chain 'E' and resid 3445 through 3450 Processing helix chain 'E' and resid 3461 through 3468 removed outlier: 3.600A pdb=" N UNK E3468 " --> pdb=" O UNK E3464 " (cutoff:3.500A) Processing helix chain 'E' and resid 3518 through 3521 Processing helix chain 'E' and resid 3522 through 3527 removed outlier: 3.594A pdb=" N UNK E3527 " --> pdb=" O UNK E3523 " (cutoff:3.500A) Processing helix chain 'E' and resid 3551 through 3560 removed outlier: 3.546A pdb=" N UNK E3558 " --> pdb=" O UNK E3554 " (cutoff:3.500A) Processing helix chain 'E' and resid 3574 through 3582 removed outlier: 3.539A pdb=" N UNK E3579 " --> pdb=" O UNK E3575 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N UNK E3580 " --> pdb=" O UNK E3576 " (cutoff:3.500A) Processing helix chain 'E' and resid 3589 through 3611 removed outlier: 3.505A pdb=" N UNK E3593 " --> pdb=" O UNK E3589 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N UNK E3595 " --> pdb=" O UNK E3591 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N UNK E3598 " --> pdb=" O UNK E3594 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N UNK E3600 " --> pdb=" O UNK E3596 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N UNK E3601 " --> pdb=" O UNK E3597 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N UNK E3610 " --> pdb=" O UNK E3606 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N UNK E3611 " --> pdb=" O UNK E3607 " (cutoff:3.500A) Processing helix chain 'E' and resid 3645 through 3656 removed outlier: 3.523A 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: 3.933A pdb=" N ILE E3674 " --> pdb=" O GLU E3670 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP E3676 " --> pdb=" O ARG E3672 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU E3677 " --> pdb=" O MET E3673 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER E3678 " --> pdb=" O ILE E3674 " (cutoff:3.500A) removed outlier: 3.535A 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: 3.773A pdb=" N LEU E3710 " --> pdb=" O SER E3706 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N THR E3711 " --> pdb=" O ARG E3707 " (cutoff:3.500A) Processing helix chain 'E' and resid 3719 through 3738 removed outlier: 3.603A pdb=" N MET E3723 " --> pdb=" O ASP E3719 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA E3724 " --> pdb=" O TYR E3720 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR E3725 " --> pdb=" O LEU E3721 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP E3727 " --> pdb=" O MET E3723 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE E3728 " --> pdb=" O ALA E3724 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER E3732 " --> pdb=" O ILE E3728 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N CYS E3733 " --> pdb=" O MET E3729 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N GLU E3736 " --> pdb=" O SER E3732 " (cutoff:3.500A) Processing helix chain 'E' and resid 3752 through 3769 removed outlier: 3.551A pdb=" N LEU E3763 " --> pdb=" O GLU E3759 " (cutoff:3.500A) Processing helix chain 'E' and resid 3771 through 3776 Processing helix chain 'E' and resid 3777 through 3782 removed outlier: 4.193A pdb=" N GLN E3781 " --> pdb=" O GLU E3777 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET E3782 " --> pdb=" O MET E3778 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 3777 through 3782' Processing helix chain 'E' and resid 3791 through 3805 removed outlier: 4.121A pdb=" N LYS E3799 " --> pdb=" O SER E3795 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU E3800 " --> pdb=" O SER E3796 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER E3803 " --> pdb=" O LYS E3799 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU E3805 " --> pdb=" O GLY E3801 " (cutoff:3.500A) Processing helix chain 'E' and resid 3809 through 3824 removed outlier: 3.518A pdb=" N TYR E3819 " --> pdb=" O LYS E3815 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS E3823 " --> pdb=" O TYR E3819 " (cutoff:3.500A) Processing helix chain 'E' and resid 3828 through 3838 Processing helix chain 'E' and resid 3843 through 3856 removed outlier: 3.514A pdb=" N ARG E3849 " --> pdb=" O ASN E3845 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN E3850 " --> pdb=" O ALA E3846 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS E3852 " --> pdb=" O GLU E3848 " (cutoff:3.500A) Processing helix chain 'E' and resid 3880 through 3892 removed outlier: 3.691A pdb=" N PHE E3885 " --> pdb=" O THR E3881 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N CYS E3892 " --> pdb=" O LEU E3888 " (cutoff:3.500A) Processing helix chain 'E' and resid 3899 through 3905 removed outlier: 3.597A pdb=" N ARG E3904 " --> pdb=" O GLN E3900 " (cutoff:3.500A) Processing helix chain 'E' and resid 3914 through 3938 removed outlier: 3.721A pdb=" N CYS E3918 " --> pdb=" O ASN E3914 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER E3929 " --> pdb=" O ARG E3925 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASP E3932 " --> pdb=" O GLU E3928 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR E3936 " --> pdb=" O ASP E3932 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N TYR E3937 " --> pdb=" O PHE E3933 " (cutoff:3.500A) Processing helix chain 'E' and resid 3944 through 3967 removed outlier: 3.598A pdb=" N ASN E3950 " --> pdb=" O GLN E3946 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LYS E3953 " --> pdb=" O ARG E3949 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ALA E3954 " --> pdb=" O ASN E3950 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLN E3960 " --> pdb=" O SER E3956 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU E3967 " --> pdb=" O ASN E3963 " (cutoff:3.500A) Processing helix chain 'E' and resid 3973 through 3982 removed outlier: 3.516A pdb=" N HIS E3982 " --> pdb=" O GLN E3978 " (cutoff:3.500A) Processing helix chain 'E' and resid 3984 through 3999 removed outlier: 3.749A pdb=" N ALA E3988 " --> pdb=" O ARG E3984 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL E3990 " --> pdb=" O TRP E3986 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLY E3991 " --> pdb=" O ASP E3987 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE E3992 " --> pdb=" O ALA E3988 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU E3993 " --> pdb=" O VAL E3989 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA E3997 " --> pdb=" O LEU E3993 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS E3998 " --> pdb=" O HIS E3994 " (cutoff:3.500A) Processing helix chain 'E' and resid 4002 through 4008 removed outlier: 3.896A pdb=" N ASP E4006 " --> pdb=" O LEU E4003 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N SER E4007 " --> pdb=" O ALA E4004 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N SER E4008 " --> pdb=" O GLN E4005 " (cutoff:3.500A) Processing helix chain 'E' and resid 4009 through 4032 removed outlier: 3.737A pdb=" N GLU E4015 " --> pdb=" O GLU E4011 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASP E4018 " --> pdb=" O LYS E4014 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS E4021 " --> pdb=" O LEU E4017 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N MET E4026 " --> pdb=" O ASP E4022 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU E4031 " --> pdb=" O LEU E4027 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU E4032 " --> pdb=" O LEU E4028 " (cutoff:3.500A) Processing helix chain 'E' and resid 4040 through 4051 removed outlier: 3.710A pdb=" N VAL E4045 " --> pdb=" O ALA E4041 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP E4046 " --> pdb=" O ARG E4042 " (cutoff:3.500A) Processing helix chain 'E' and resid 4051 through 4072 removed outlier: 3.989A pdb=" N GLU E4056 " --> pdb=" O SER E4052 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N MET E4057 " --> pdb=" O SER E4053 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE E4065 " --> pdb=" O PHE E4061 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS E4067 " --> pdb=" O ASP E4063 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS E4069 " --> pdb=" O PHE E4065 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASP E4070 " --> pdb=" O LEU E4066 " (cutoff:3.500A) Processing helix chain 'E' and resid 4074 through 4079 Processing helix chain 'E' and resid 4090 through 4100 removed outlier: 3.905A pdb=" N MET E4097 " --> pdb=" O PHE E4093 " (cutoff:3.500A) removed outlier: 4.419A pdb=" N ASP E4098 " --> pdb=" O GLN E4094 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLN E4100 " --> pdb=" O ALA E4096 " (cutoff:3.500A) Processing helix chain 'E' and resid 4104 through 4115 removed outlier: 3.640A pdb=" N SER E4115 " --> pdb=" O LEU E4111 " (cutoff:3.500A) Processing helix chain 'E' and resid 4117 through 4122 removed outlier: 4.041A pdb=" N MET E4122 " --> pdb=" O ASP E4118 " (cutoff:3.500A) Processing helix chain 'E' and resid 4124 through 4129 Processing helix chain 'E' and resid 4133 through 4136 Processing helix chain 'E' and resid 4137 through 4154 removed outlier: 3.650A pdb=" N ALA E4144 " --> pdb=" O GLY E4140 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR E4148 " --> pdb=" O ALA E4144 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N HIS E4153 " --> pdb=" O ASN E4149 " (cutoff:3.500A) Processing helix chain 'E' and resid 4157 through 4167 removed outlier: 4.104A pdb=" N PHE E4163 " --> pdb=" O ARG E4159 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU E4165 " --> pdb=" O ARG E4161 " (cutoff:3.500A) Processing helix chain 'E' and resid 4167 through 4174 Processing helix chain 'E' and resid 4200 through 4206 Processing helix chain 'E' and resid 4207 through 4224 removed outlier: 3.948A pdb=" N SER E4213 " --> pdb=" O GLN E4209 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE E4219 " --> pdb=" O ARG E4215 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL E4222 " --> pdb=" O ILE E4218 " (cutoff:3.500A) Processing helix chain 'E' and resid 4228 through 4249 removed outlier: 3.844A pdb=" N VAL E4235 " --> pdb=" O MET E4231 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP E4240 " --> pdb=" O SER E4236 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE E4242 " --> pdb=" O CYS E4238 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N PHE E4243 " --> pdb=" O GLU E4239 " (cutoff:3.500A) Processing helix chain 'E' and resid 4543 through 4558 removed outlier: 3.507A pdb=" N GLN E4547 " --> pdb=" O GLU E4543 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL E4549 " --> pdb=" O GLU E4545 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N TYR E4554 " --> pdb=" O LYS E4550 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ASN E4558 " --> pdb=" O TYR E4554 " (cutoff:3.500A) Processing helix chain 'E' and resid 4558 through 4576 removed outlier: 3.795A pdb=" N LEU E4562 " --> pdb=" O ASN E4558 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA E4570 " --> pdb=" O ALA E4566 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE E4571 " --> pdb=" O LEU E4567 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA E4572 " --> pdb=" O PHE E4568 " (cutoff:3.500A) Processing helix chain 'E' and resid 4643 through 4665 removed outlier: 3.535A pdb=" N LEU E4648 " --> pdb=" O TRP E4644 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LEU E4649 " --> pdb=" O CYS E4645 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N CYS E4657 " --> pdb=" O VAL E4653 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE E4658 " --> pdb=" O ALA E4654 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE E4659 " --> pdb=" O PHE E4655 " (cutoff:3.500A) Processing helix chain 'E' and resid 4667 through 4683 removed outlier: 3.608A pdb=" N GLU E4676 " --> pdb=" O LYS E4672 " (cutoff:3.500A) Processing helix chain 'E' and resid 4696 through 4702 removed outlier: 3.655A pdb=" N GLN E4700 " --> pdb=" O ASP E4696 " (cutoff:3.500A) removed outlier: 3.649A 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 4719 through 4728 removed outlier: 3.770A pdb=" N LEU E4725 " --> pdb=" O LYS E4721 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP E4726 " --> pdb=" O ARG E4722 " (cutoff:3.500A) Processing helix chain 'E' and resid 4733 through 4741 Processing helix chain 'E' and resid 4745 through 4753 removed outlier: 5.162A pdb=" N THR E4751 " --> pdb=" O SER E4747 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA E4752 " --> pdb=" O LEU E4748 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4786 Processing helix chain 'E' and resid 4786 through 4801 removed outlier: 3.696A pdb=" N TYR E4795 " --> pdb=" O TYR E4791 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N SER E4799 " --> pdb=" O TYR E4795 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU E4800 " --> pdb=" O MET E4796 " (cutoff:3.500A) Processing helix chain 'E' and resid 4802 through 4804 No H-bonds generated for 'chain 'E' and resid 4802 through 4804' Processing helix chain 'E' and resid 4811 through 4818 removed outlier: 4.010A pdb=" N ASP E4815 " --> pdb=" O ALA E4811 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE E4816 " --> pdb=" O HIS E4812 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N MET E4818 " --> pdb=" O LEU E4814 " (cutoff:3.500A) Processing helix chain 'E' and resid 4820 through 4833 removed outlier: 3.796A pdb=" N ILE E4826 " --> pdb=" O THR E4822 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL E4830 " --> pdb=" O ILE E4826 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN E4833 " --> pdb=" O SER E4829 " (cutoff:3.500A) Processing helix chain 'E' and resid 4833 through 4858 removed outlier: 3.818A pdb=" N VAL E4838 " --> pdb=" O GLY E4834 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N MET E4839 " --> pdb=" O LYS E4835 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY E4842 " --> pdb=" O VAL E4838 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU E4843 " --> pdb=" O MET E4839 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL E4848 " --> pdb=" O LEU E4844 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL E4854 " --> pdb=" O LEU E4850 " (cutoff:3.500A) Processing helix chain 'E' and resid 4859 through 4863 removed outlier: 3.917A pdb=" N TYR E4863 " --> pdb=" O ARG E4860 " (cutoff:3.500A) Processing helix chain 'E' and resid 4879 through 4894 removed outlier: 3.674A pdb=" N MET E4887 " --> pdb=" O TYR E4883 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N VAL E4891 " --> pdb=" O MET E4887 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ARG E4892 " --> pdb=" O TYR E4888 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLY E4894 " --> pdb=" O GLY E4890 " (cutoff:3.500A) Processing helix chain 'E' and resid 4912 through 4924 Processing helix chain 'E' and resid 4927 through 4954 removed outlier: 3.846A pdb=" N ILE E4932 " --> pdb=" O LEU E4928 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN E4933 " --> pdb=" O LEU E4929 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ILE E4936 " --> pdb=" O ILE E4932 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE E4937 " --> pdb=" O GLN E4933 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N PHE E4940 " --> pdb=" O ILE E4936 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ARG E4944 " --> pdb=" O PHE E4940 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN E4947 " --> pdb=" O LEU E4943 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS E4951 " --> pdb=" O GLN E4947 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU E4952 " --> pdb=" O GLU E4948 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4969 removed outlier: 4.194A pdb=" N PHE E4968 " --> pdb=" O GLY E4964 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP E4969 " --> pdb=" O SER E4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4964 through 4969' Processing helix chain 'E' and resid 4973 through 4981 Processing helix chain 'E' and resid 4986 through 4997 removed outlier: 3.508A pdb=" N ASN E4997 " --> pdb=" O MET E4993 " (cutoff:3.500A) Processing helix chain 'E' and resid 5006 through 5017 removed outlier: 3.793A pdb=" N MET E5013 " --> pdb=" O TYR E5009 " (cutoff:3.500A) Processing helix chain 'I' and resid 74 through 82 removed outlier: 3.511A pdb=" N GLN I 79 " --> pdb=" O VAL I 75 " (cutoff:3.500A) Processing helix chain 'I' and resid 251 through 255 removed outlier: 3.717A pdb=" N THR I 254 " --> pdb=" O ALA I 251 " (cutoff:3.500A) Processing helix chain 'I' and resid 364 through 369 Processing helix chain 'I' and resid 396 through 420 removed outlier: 3.640A pdb=" N ILE I 404 " --> pdb=" O ALA I 400 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N HIS I 405 " --> pdb=" O ALA I 401 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLN I 413 " --> pdb=" O GLY I 409 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N PHE I 414 " --> pdb=" O LEU I 410 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS I 416 " --> pdb=" O ASN I 412 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLY I 417 " --> pdb=" O GLN I 413 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER I 420 " --> pdb=" O LYS I 416 " (cutoff:3.500A) Processing helix chain 'I' and resid 438 through 452 removed outlier: 3.674A pdb=" N GLY I 450 " --> pdb=" O GLN I 446 " (cutoff:3.500A) Processing helix chain 'I' and resid 460 through 481 removed outlier: 3.575A pdb=" N GLN I 465 " --> pdb=" O HIS I 461 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER I 466 " --> pdb=" O GLU I 462 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN I 473 " --> pdb=" O ARG I 469 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG I 474 " --> pdb=" O SER I 470 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE I 478 " --> pdb=" O ARG I 474 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLN I 479 " --> pdb=" O GLN I 475 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLU I 480 " --> pdb=" O SER I 476 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N GLU I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) Processing helix chain 'I' and resid 484 through 493 removed outlier: 4.089A pdb=" N CYS I 490 " --> pdb=" O LEU I 486 " (cutoff:3.500A) Processing helix chain 'I' and resid 514 through 529 removed outlier: 3.640A pdb=" N ILE I 518 " --> pdb=" O SER I 514 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL I 519 " --> pdb=" O TRP I 515 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU I 521 " --> pdb=" O GLU I 517 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR I 523 " --> pdb=" O VAL I 519 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N GLU I 524 " --> pdb=" O ASN I 520 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER I 528 " --> pdb=" O GLU I 524 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU I 529 " --> pdb=" O LEU I 525 " (cutoff:3.500A) Processing helix chain 'I' and resid 537 through 542 removed outlier: 4.227A pdb=" N THR I 542 " --> pdb=" O LEU I 539 " (cutoff:3.500A) Processing helix chain 'I' and resid 543 through 551 removed outlier: 3.546A pdb=" N VAL I 548 " --> pdb=" O LEU I 544 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER I 549 " --> pdb=" O ASP I 545 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS I 550 " --> pdb=" O TRP I 546 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU I 551 " --> pdb=" O VAL I 547 " (cutoff:3.500A) Processing helix chain 'I' and resid 559 through 569 removed outlier: 3.589A pdb=" N LEU I 564 " --> pdb=" O ILE I 560 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N TYR I 565 " --> pdb=" O LEU I 561 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N VAL I 567 " --> pdb=" O VAL I 563 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N LEU I 568 " --> pdb=" O LEU I 564 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE I 569 " --> pdb=" O TYR I 565 " (cutoff:3.500A) Processing helix chain 'I' and resid 582 through 594 Processing helix chain 'I' and resid 597 through 608 removed outlier: 4.011A pdb=" N LEU I 603 " --> pdb=" O VAL I 599 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS I 607 " --> pdb=" O LEU I 603 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL I 608 " --> pdb=" O CYS I 604 " (cutoff:3.500A) Processing helix chain 'I' and resid 614 through 625 removed outlier: 4.165A pdb=" N GLN I 618 " --> pdb=" O VAL I 614 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ASP I 619 " --> pdb=" O ARG I 615 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU I 620 " --> pdb=" O SER I 616 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR I 622 " --> pdb=" O GLN I 618 " (cutoff:3.500A) Processing helix chain 'I' and resid 864 through 888 removed outlier: 3.863A pdb=" N ILE I 870 " --> pdb=" O HIS I 866 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLU I 872 " --> pdb=" O GLU I 868 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS I 873 " --> pdb=" O ARG I 869 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N HIS I 879 " --> pdb=" O ALA I 875 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR I 885 " --> pdb=" O LEU I 881 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N ARG I 886 " --> pdb=" O TRP I 882 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ILE I 887 " --> pdb=" O ALA I 883 " (cutoff:3.500A) Processing helix chain 'I' and resid 914 through 932 removed outlier: 3.766A pdb=" N ASN I 919 " --> pdb=" O GLU I 915 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU I 929 " --> pdb=" O SER I 925 " (cutoff:3.500A) Processing helix chain 'I' and resid 980 through 1001 removed outlier: 3.871A pdb=" N LEU I 984 " --> pdb=" O ALA I 980 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP I 986 " --> pdb=" O THR I 982 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ALA I 989 " --> pdb=" O VAL I 985 " (cutoff:3.500A) Processing helix chain 'I' and resid 1028 through 1041 removed outlier: 3.922A pdb=" N LYS I1032 " --> pdb=" O ASP I1028 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU I1039 " --> pdb=" O ASN I1035 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLN I1041 " --> pdb=" O ASP I1037 " (cutoff:3.500A) Processing helix chain 'I' and resid 1042 through 1049 Processing helix chain 'I' and resid 1078 through 1082 Processing helix chain 'I' and resid 1575 through 1579 removed outlier: 3.646A pdb=" N ALA I1578 " --> pdb=" O LEU I1575 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET I1579 " --> pdb=" O SER I1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1575 through 1579' Processing helix chain 'I' and resid 1652 through 1657 removed outlier: 3.539A pdb=" N ARG I1656 " --> pdb=" O GLU I1652 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU I1657 " --> pdb=" O LEU I1653 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1652 through 1657' Processing helix chain 'I' and resid 1658 through 1674 removed outlier: 4.143A pdb=" N HIS I1665 " --> pdb=" O ARG I1661 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR I1670 " --> pdb=" O THR I1666 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ARG I1671 " --> pdb=" O LEU I1667 " (cutoff:3.500A) Processing helix chain 'I' and resid 1678 through 1684 removed outlier: 3.634A pdb=" N ALA I1684 " --> pdb=" O ARG I1680 " (cutoff:3.500A) Processing helix chain 'I' and resid 1710 through 1712 No H-bonds generated for 'chain 'I' and resid 1710 through 1712' Processing helix chain 'I' and resid 1713 through 1720 Processing helix chain 'I' and resid 1720 through 1730 removed outlier: 4.168A pdb=" N ARG I1725 " --> pdb=" O GLU I1721 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N SER I1726 " --> pdb=" O SER I1722 " (cutoff:3.500A) Processing helix chain 'I' and resid 1739 through 1744 Processing helix chain 'I' and resid 1803 through 1823 removed outlier: 3.776A pdb=" N LEU I1807 " --> pdb=" O PRO I1803 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP I1809 " --> pdb=" O GLU I1805 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU I1815 " --> pdb=" O ALA I1811 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY I1816 " --> pdb=" O LEU I1812 " (cutoff:3.500A) Processing helix chain 'I' and resid 1833 through 1838 Processing helix chain 'I' and resid 1840 through 1851 removed outlier: 3.642A pdb=" N SER I1846 " --> pdb=" O LEU I1842 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU I1848 " --> pdb=" O LEU I1844 " (cutoff:3.500A) removed outlier: 3.519A 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 1977 removed outlier: 3.928A pdb=" N LEU I1937 " --> pdb=" O GLU I1933 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR I1945 " --> pdb=" O ASN I1941 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N PHE I1946 " --> pdb=" O LEU I1942 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP I1948 " --> pdb=" O GLU I1944 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU I1950 " --> pdb=" O PHE I1946 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU I1963 " --> pdb=" O ALA I1959 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ARG I1964 " --> pdb=" O ALA I1960 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N VAL I1966 " --> pdb=" O ALA I1962 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS I1968 " --> pdb=" O ARG I1964 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA I1971 " --> pdb=" O ASP I1967 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN I1972 " --> pdb=" O LYS I1968 " (cutoff:3.500A) Processing helix chain 'I' and resid 1977 through 1982 Processing helix chain 'I' and resid 1989 through 1994 Processing helix chain 'I' and resid 1994 through 1999 removed outlier: 3.859A pdb=" N PHE I1998 " --> pdb=" O ARG I1994 " (cutoff:3.500A) Processing helix chain 'I' and resid 2001 through 2014 removed outlier: 4.133A pdb=" N ASN I2007 " --> pdb=" O GLN I2003 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N HIS I2011 " --> pdb=" O ASN I2007 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N PHE I2012 " --> pdb=" O MET I2008 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N LYS I2013 " --> pdb=" O LEU I2009 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP I2014 " --> pdb=" O LEU I2010 " (cutoff:3.500A) Processing helix chain 'I' and resid 2029 through 2042 removed outlier: 3.718A pdb=" N LEU I2039 " --> pdb=" O HIS I2035 " (cutoff:3.500A) Processing helix chain 'I' and resid 2094 through 2107 removed outlier: 3.532A pdb=" N HIS I2100 " --> pdb=" O GLU I2096 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL I2103 " --> pdb=" O SER I2099 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ALA I2106 " --> pdb=" O VAL I2102 " (cutoff:3.500A) Processing helix chain 'I' and resid 2113 through 2129 removed outlier: 3.864A pdb=" N VAL I2117 " --> pdb=" O SER I2113 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N SER I2122 " --> pdb=" O ARG I2118 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN I2127 " --> pdb=" O LEU I2123 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR I2128 " --> pdb=" O LEU I2124 " (cutoff:3.500A) Processing helix chain 'I' and resid 2129 through 2138 removed outlier: 3.696A pdb=" N ALA I2137 " --> pdb=" O GLU I2133 " (cutoff:3.500A) Processing helix chain 'I' and resid 2148 through 2165 removed outlier: 3.600A pdb=" N THR I2152 " --> pdb=" O SER I2148 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER I2154 " --> pdb=" O GLU I2150 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY I2160 " --> pdb=" O LEU I2156 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN I2161 " --> pdb=" O GLU I2157 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU I2165 " --> pdb=" O GLN I2161 " (cutoff:3.500A) Processing helix chain 'I' and resid 2171 through 2186 removed outlier: 3.625A pdb=" N ASN I2176 " --> pdb=" O PRO I2172 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU I2177 " --> pdb=" O GLN I2173 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N MET I2178 " --> pdb=" O GLU I2174 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASN I2184 " --> pdb=" O GLN I2180 " (cutoff:3.500A) Processing helix chain 'I' and resid 2189 through 2194 Processing helix chain 'I' and resid 2194 through 2201 removed outlier: 4.205A pdb=" N MET I2198 " --> pdb=" O HIS I2194 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ARG I2199 " --> pdb=" O PRO I2195 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA I2200 " --> pdb=" O ASN I2196 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU I2201 " --> pdb=" O LEU I2197 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2194 through 2201' Processing helix chain 'I' and resid 2202 through 2216 removed outlier: 3.571A pdb=" N VAL I2207 " --> pdb=" O MET I2203 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN I2213 " --> pdb=" O GLU I2209 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N VAL I2214 " --> pdb=" O VAL I2210 " (cutoff:3.500A) Processing helix chain 'I' and resid 2228 through 2242 removed outlier: 3.575A pdb=" N CYS I2237 " --> pdb=" O CYS I2233 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR I2238 " --> pdb=" O ARG I2234 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE I2239 " --> pdb=" O PHE I2235 " (cutoff:3.500A) Processing helix chain 'I' and resid 2245 through 2252 removed outlier: 3.746A pdb=" N ASP I2252 " --> pdb=" O ARG I2248 " (cutoff:3.500A) Processing helix chain 'I' and resid 2253 through 2261 removed outlier: 3.996A pdb=" N ASN I2260 " --> pdb=" O TYR I2256 " (cutoff:3.500A) Processing helix chain 'I' and resid 2271 through 2279 removed outlier: 3.749A pdb=" N ALA I2276 " --> pdb=" O PRO I2272 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER I2279 " --> pdb=" O VAL I2275 " (cutoff:3.500A) Processing helix chain 'I' and resid 2294 through 2306 removed outlier: 3.763A pdb=" N VAL I2299 " --> pdb=" O LEU I2295 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY I2304 " --> pdb=" O SER I2300 " (cutoff:3.500A) Processing helix chain 'I' and resid 2310 through 2315 removed outlier: 4.252A pdb=" N ALA I2315 " --> pdb=" O PRO I2311 " (cutoff:3.500A) Processing helix chain 'I' and resid 2326 through 2331 Processing helix chain 'I' and resid 2332 through 2337 Processing helix chain 'I' and resid 2346 through 2358 removed outlier: 4.127A pdb=" N ALA I2350 " --> pdb=" O VAL I2346 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL I2352 " --> pdb=" O GLU I2348 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N VAL I2353 " --> pdb=" O ASN I2349 " (cutoff:3.500A) Processing helix chain 'I' and resid 2360 through 2364 removed outlier: 3.539A pdb=" N PHE I2364 " --> pdb=" O PRO I2361 " (cutoff:3.500A) Processing helix chain 'I' and resid 2375 through 2388 removed outlier: 3.562A pdb=" N ALA I2379 " --> pdb=" O GLY I2375 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG I2385 " --> pdb=" O GLU I2381 " (cutoff:3.500A) Processing helix chain 'I' and resid 2418 through 2436 removed outlier: 3.537A pdb=" N MET I2423 " --> pdb=" O GLY I2419 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE I2425 " --> pdb=" O ALA I2421 " (cutoff:3.500A) Processing helix chain 'I' and resid 2440 through 2445 removed outlier: 4.053A pdb=" N ALA I2445 " --> pdb=" O HIS I2441 " (cutoff:3.500A) Processing helix chain 'I' and resid 2450 through 2461 removed outlier: 3.675A pdb=" N ARG I2454 " --> pdb=" O ALA I2450 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL I2461 " --> pdb=" O LEU I2457 " (cutoff:3.500A) Processing helix chain 'I' and resid 2466 through 2471 Processing helix chain 'I' and resid 2495 through 2499 removed outlier: 3.678A pdb=" N UNK I2498 " --> pdb=" O UNK I2495 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK I2499 " --> pdb=" O UNK I2496 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2495 through 2499' Processing helix chain 'I' and resid 2502 through 2507 removed outlier: 3.797A pdb=" N UNK I2506 " --> pdb=" O UNK I2502 " (cutoff:3.500A) Processing helix chain 'I' and resid 2516 through 2531 removed outlier: 4.381A pdb=" N UNK I2523 " --> pdb=" O UNK I2519 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N UNK I2525 " --> pdb=" O UNK I2521 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N UNK I2526 " --> pdb=" O UNK I2522 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N UNK I2527 " --> pdb=" O UNK I2523 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N UNK I2528 " --> pdb=" O UNK I2524 " (cutoff:3.500A) Processing helix chain 'I' and resid 2542 through 2547 removed outlier: 3.765A pdb=" N UNK I2546 " --> pdb=" O UNK I2542 " (cutoff:3.500A) Processing helix chain 'I' and resid 2551 through 2556 removed outlier: 3.954A pdb=" N UNK I2555 " --> pdb=" O UNK I2551 " (cutoff:3.500A) Processing helix chain 'I' and resid 2567 through 2581 Processing helix chain 'I' and resid 2587 through 2600 removed outlier: 3.528A pdb=" N UNK I2597 " --> pdb=" O UNK I2593 " (cutoff:3.500A) Processing helix chain 'I' and resid 2610 through 2618 removed outlier: 3.531A pdb=" N UNK I2617 " --> pdb=" O UNK I2613 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N UNK I2618 " --> pdb=" O UNK I2614 " (cutoff:3.500A) Processing helix chain 'I' and resid 2626 through 2640 removed outlier: 4.021A pdb=" N UNK I2630 " --> pdb=" O UNK I2626 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N UNK I2631 " --> pdb=" O UNK I2627 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N UNK I2635 " --> pdb=" O UNK I2631 " (cutoff:3.500A) removed outlier: 3.665A 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 2665 Processing helix chain 'I' and resid 2666 through 2668 No H-bonds generated for 'chain 'I' and resid 2666 through 2668' Processing helix chain 'I' and resid 2675 through 2680 removed outlier: 3.862A pdb=" N UNK I2680 " --> pdb=" O UNK I2676 " (cutoff:3.500A) Processing helix chain 'I' and resid 2685 through 2690 removed outlier: 3.556A pdb=" N UNK I2689 " --> pdb=" O UNK I2685 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N UNK I2690 " --> pdb=" O UNK I2686 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 2685 through 2690' Processing helix chain 'I' and resid 2748 through 2773 removed outlier: 3.792A pdb=" N SER I2753 " --> pdb=" O GLU I2749 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N PHE I2754 " --> pdb=" O LYS I2750 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N HIS I2763 " --> pdb=" O ALA I2759 " (cutoff:3.500A) Processing helix chain 'I' and resid 2793 through 2797 removed outlier: 3.635A pdb=" N PHE I2797 " --> pdb=" O TYR I2794 " (cutoff:3.500A) Processing helix chain 'I' and resid 2809 through 2820 removed outlier: 3.851A pdb=" N ALA I2815 " --> pdb=" O GLU I2811 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET I2816 " --> pdb=" O SER I2812 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ILE I2817 " --> pdb=" O LEU I2813 " (cutoff:3.500A) Processing helix chain 'I' and resid 2868 through 2896 removed outlier: 4.303A pdb=" N MET I2874 " --> pdb=" O GLU I2870 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ALA I2875 " --> pdb=" O LEU I2871 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU I2876 " --> pdb=" O GLN I2872 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA I2879 " --> pdb=" O ALA I2875 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU I2880 " --> pdb=" O GLU I2876 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N TRP I2886 " --> pdb=" O TYR I2882 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA I2896 " --> pdb=" O GLN I2892 " (cutoff:3.500A) Processing helix chain 'I' and resid 2907 through 2911 Processing helix chain 'I' and resid 2914 through 2932 removed outlier: 3.640A pdb=" N ARG I2918 " --> pdb=" O LYS I2914 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ARG I2920 " --> pdb=" O LYS I2916 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU I2921 " --> pdb=" O ALA I2917 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU I2927 " --> pdb=" O ALA I2923 " (cutoff:3.500A) Processing helix chain 'I' and resid 2950 through 2966 removed outlier: 4.524A pdb=" N UNK I2956 " --> pdb=" O UNK I2952 " (cutoff:3.500A) Processing helix chain 'I' and resid 2966 through 2976 Processing helix chain 'I' and resid 2999 through 3015 removed outlier: 3.691A pdb=" N UNK I3004 " --> pdb=" O UNK I3000 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N UNK I3006 " --> pdb=" O UNK I3002 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N UNK I3009 " --> pdb=" O UNK I3005 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N UNK I3010 " --> pdb=" O UNK I3006 " (cutoff:3.500A) Processing helix chain 'I' and resid 3017 through 3022 Processing helix chain 'I' and resid 3025 through 3040 removed outlier: 3.579A pdb=" N UNK I3031 " --> pdb=" O UNK I3027 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N UNK I3032 " --> pdb=" O UNK I3028 " (cutoff:3.500A) Processing helix chain 'I' and resid 3052 through 3063 removed outlier: 4.341A pdb=" N UNK I3056 " --> pdb=" O UNK I3052 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N UNK I3057 " --> pdb=" O UNK I3053 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N UNK I3061 " --> pdb=" O UNK I3057 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N UNK I3062 " --> pdb=" O UNK I3058 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N UNK I3063 " --> pdb=" O UNK I3059 " (cutoff:3.500A) Processing helix chain 'I' and resid 3141 through 3146 Processing helix chain 'I' and resid 3146 through 3161 removed outlier: 4.171A pdb=" N UNK I3154 " --> pdb=" O UNK I3150 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N UNK I3155 " --> pdb=" O UNK I3151 " (cutoff:3.500A) Processing helix chain 'I' and resid 3175 through 3187 removed outlier: 3.614A pdb=" N UNK I3182 " --> pdb=" O UNK I3178 " (cutoff:3.500A) Processing helix chain 'I' and resid 3198 through 3211 removed outlier: 3.615A pdb=" N UNK I3205 " --> pdb=" O UNK I3201 " (cutoff:3.500A) Processing helix chain 'I' and resid 3224 through 3230 removed outlier: 3.927A pdb=" N UNK I3228 " --> pdb=" O UNK I3224 " (cutoff:3.500A) Processing helix chain 'I' and resid 3248 through 3254 removed outlier: 3.586A pdb=" N UNK I3252 " --> pdb=" O UNK I3248 " (cutoff:3.500A) Processing helix chain 'I' and resid 3271 through 3285 removed outlier: 3.754A pdb=" N UNK I3281 " --> pdb=" O UNK I3277 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N UNK I3282 " --> pdb=" O UNK I3278 " (cutoff:3.500A) removed outlier: 3.879A 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: 3.770A pdb=" N UNK I3321 " --> pdb=" O UNK I3317 " (cutoff:3.500A) Processing helix chain 'I' and resid 3321 through 3330 removed outlier: 3.641A pdb=" N UNK I3330 " --> pdb=" O UNK I3326 " (cutoff:3.500A) Processing helix chain 'I' and resid 3331 through 3333 No H-bonds generated for 'chain 'I' and resid 3331 through 3333' Processing helix chain 'I' and resid 3344 through 3349 removed outlier: 3.627A pdb=" N UNK I3348 " --> pdb=" O UNK I3344 " (cutoff:3.500A) Processing helix chain 'I' and resid 3361 through 3388 Processing helix chain 'I' and resid 3399 through 3409 removed outlier: 3.704A pdb=" N UNK I3403 " --> pdb=" O UNK I3399 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N UNK I3405 " --> pdb=" O UNK I3401 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N UNK I3407 " --> pdb=" O UNK I3403 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N UNK I3409 " --> pdb=" O UNK I3405 " (cutoff:3.500A) Processing helix chain 'I' and resid 3410 through 3425 removed outlier: 4.041A pdb=" N UNK I3416 " --> pdb=" O UNK I3412 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N UNK I3417 " --> pdb=" O UNK I3413 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N UNK I3420 " --> pdb=" O UNK I3416 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N UNK I3421 " --> pdb=" O UNK I3417 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N UNK I3425 " --> pdb=" O UNK I3421 " (cutoff:3.500A) Processing helix chain 'I' and resid 3437 through 3443 removed outlier: 3.510A pdb=" N UNK I3441 " --> pdb=" O UNK I3437 " (cutoff:3.500A) Processing helix chain 'I' and resid 3445 through 3450 Processing helix chain 'I' and resid 3461 through 3468 removed outlier: 3.598A pdb=" N UNK I3468 " --> pdb=" O UNK I3464 " (cutoff:3.500A) Processing helix chain 'I' and resid 3518 through 3521 Processing helix chain 'I' and resid 3522 through 3527 removed outlier: 3.586A pdb=" N UNK I3527 " --> pdb=" O UNK I3523 " (cutoff:3.500A) Processing helix chain 'I' and resid 3551 through 3560 removed outlier: 3.545A pdb=" N UNK I3558 " --> pdb=" O UNK I3554 " (cutoff:3.500A) Processing helix chain 'I' and resid 3574 through 3582 removed outlier: 3.539A pdb=" N UNK I3579 " --> pdb=" O UNK I3575 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N UNK I3580 " --> pdb=" O UNK I3576 " (cutoff:3.500A) Processing helix chain 'I' and resid 3589 through 3611 removed outlier: 3.506A pdb=" N UNK I3593 " --> pdb=" O UNK I3589 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N UNK I3595 " --> pdb=" O UNK I3591 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N UNK I3598 " --> pdb=" O UNK I3594 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N UNK I3600 " --> pdb=" O UNK I3596 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N UNK I3601 " --> pdb=" O UNK I3597 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N UNK I3610 " --> pdb=" O UNK I3606 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N UNK I3611 " --> pdb=" O UNK I3607 " (cutoff:3.500A) Processing helix chain 'I' and resid 3645 through 3656 removed outlier: 3.523A 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: 3.932A pdb=" N ILE I3674 " --> pdb=" O GLU I3670 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP I3676 " --> pdb=" O ARG I3672 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU I3677 " --> pdb=" O MET I3673 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER I3678 " --> pdb=" O ILE I3674 " (cutoff:3.500A) removed outlier: 3.536A 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: 3.773A pdb=" N LEU I3710 " --> pdb=" O SER I3706 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N THR I3711 " --> pdb=" O ARG I3707 " (cutoff:3.500A) Processing helix chain 'I' and resid 3719 through 3738 removed outlier: 3.603A pdb=" N MET I3723 " --> pdb=" O ASP I3719 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA I3724 " --> pdb=" O TYR I3720 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N TYR I3725 " --> pdb=" O LEU I3721 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP I3727 " --> pdb=" O MET I3723 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ILE I3728 " --> pdb=" O ALA I3724 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER I3732 " --> pdb=" O ILE I3728 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N CYS I3733 " --> pdb=" O MET I3729 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N GLU I3736 " --> pdb=" O SER I3732 " (cutoff:3.500A) Processing helix chain 'I' and resid 3752 through 3769 removed outlier: 3.551A pdb=" N LEU I3763 " --> pdb=" O GLU I3759 " (cutoff:3.500A) Processing helix chain 'I' and resid 3771 through 3776 Processing helix chain 'I' and resid 3777 through 3782 removed outlier: 4.194A pdb=" N GLN I3781 " --> pdb=" O GLU I3777 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N MET I3782 " --> pdb=" O MET I3778 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 3777 through 3782' Processing helix chain 'I' and resid 3791 through 3805 removed outlier: 4.121A pdb=" N LYS I3799 " --> pdb=" O SER I3795 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU I3800 " --> pdb=" O SER I3796 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N SER I3803 " --> pdb=" O LYS I3799 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU I3805 " --> pdb=" O GLY I3801 " (cutoff:3.500A) Processing helix chain 'I' and resid 3809 through 3824 removed outlier: 3.519A pdb=" N TYR I3819 " --> pdb=" O LYS I3815 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS I3823 " --> pdb=" O TYR I3819 " (cutoff:3.500A) Processing helix chain 'I' and resid 3828 through 3838 Processing helix chain 'I' and resid 3843 through 3856 removed outlier: 3.514A pdb=" N ARG I3849 " --> pdb=" O ASN I3845 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN I3850 " --> pdb=" O ALA I3846 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS I3852 " --> pdb=" O GLU I3848 " (cutoff:3.500A) Processing helix chain 'I' and resid 3880 through 3892 removed outlier: 3.691A pdb=" N PHE I3885 " --> pdb=" O THR I3881 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N CYS I3892 " --> pdb=" O LEU I3888 " (cutoff:3.500A) Processing helix chain 'I' and resid 3899 through 3905 removed outlier: 3.598A pdb=" N ARG I3904 " --> pdb=" O GLN I3900 " (cutoff:3.500A) Processing helix chain 'I' and resid 3914 through 3938 removed outlier: 3.721A pdb=" N CYS I3918 " --> pdb=" O ASN I3914 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER I3929 " --> pdb=" O ARG I3925 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP I3932 " --> pdb=" O GLU I3928 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR I3936 " --> pdb=" O ASP I3932 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N TYR I3937 " --> pdb=" O PHE I3933 " (cutoff:3.500A) Processing helix chain 'I' and resid 3944 through 3967 removed outlier: 3.598A pdb=" N ASN I3950 " --> pdb=" O GLN I3946 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N LYS I3953 " --> pdb=" O ARG I3949 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ALA I3954 " --> pdb=" O ASN I3950 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLN I3960 " --> pdb=" O SER I3956 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU I3967 " --> pdb=" O ASN I3963 " (cutoff:3.500A) Processing helix chain 'I' and resid 3973 through 3982 removed outlier: 3.515A pdb=" N HIS I3982 " --> pdb=" O GLN I3978 " (cutoff:3.500A) Processing helix chain 'I' and resid 3984 through 3999 removed outlier: 3.749A pdb=" N ALA I3988 " --> pdb=" O ARG I3984 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL I3990 " --> pdb=" O TRP I3986 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLY I3991 " --> pdb=" O ASP I3987 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE I3992 " --> pdb=" O ALA I3988 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU I3993 " --> pdb=" O VAL I3989 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ALA I3997 " --> pdb=" O LEU I3993 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS I3998 " --> pdb=" O HIS I3994 " (cutoff:3.500A) Processing helix chain 'I' and resid 4002 through 4008 removed outlier: 3.895A pdb=" N ASP I4006 " --> pdb=" O LEU I4003 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N SER I4007 " --> pdb=" O ALA I4004 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N SER I4008 " --> pdb=" O GLN I4005 " (cutoff:3.500A) Processing helix chain 'I' and resid 4009 through 4032 removed outlier: 3.737A pdb=" N GLU I4015 " --> pdb=" O GLU I4011 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASP I4018 " --> pdb=" O LYS I4014 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LYS I4021 " --> pdb=" O LEU I4017 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N MET I4026 " --> pdb=" O ASP I4022 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU I4031 " --> pdb=" O LEU I4027 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU I4032 " --> pdb=" O LEU I4028 " (cutoff:3.500A) Processing helix chain 'I' and resid 4040 through 4051 removed outlier: 3.711A pdb=" N VAL I4045 " --> pdb=" O ALA I4041 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP I4046 " --> pdb=" O ARG I4042 " (cutoff:3.500A) Processing helix chain 'I' and resid 4051 through 4072 removed outlier: 3.989A pdb=" N GLU I4056 " --> pdb=" O SER I4052 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N MET I4057 " --> pdb=" O SER I4053 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE I4065 " --> pdb=" O PHE I4061 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LYS I4067 " --> pdb=" O ASP I4063 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS I4069 " --> pdb=" O PHE I4065 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ASP I4070 " --> pdb=" O LEU I4066 " (cutoff:3.500A) Processing helix chain 'I' and resid 4074 through 4079 Processing helix chain 'I' and resid 4090 through 4100 removed outlier: 3.904A pdb=" N MET I4097 " --> pdb=" O PHE I4093 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASP I4098 " --> pdb=" O GLN I4094 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN I4100 " --> pdb=" O ALA I4096 " (cutoff:3.500A) Processing helix chain 'I' and resid 4104 through 4115 removed outlier: 3.640A pdb=" N SER I4115 " --> pdb=" O LEU I4111 " (cutoff:3.500A) Processing helix chain 'I' and resid 4117 through 4122 removed outlier: 4.041A pdb=" N MET I4122 " --> pdb=" O ASP I4118 " (cutoff:3.500A) Processing helix chain 'I' and resid 4124 through 4129 Processing helix chain 'I' and resid 4133 through 4136 Processing helix chain 'I' and resid 4137 through 4154 removed outlier: 3.650A pdb=" N ALA I4144 " --> pdb=" O GLY I4140 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR I4148 " --> pdb=" O ALA I4144 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N HIS I4153 " --> pdb=" O ASN I4149 " (cutoff:3.500A) Processing helix chain 'I' and resid 4157 through 4167 removed outlier: 4.104A pdb=" N PHE I4163 " --> pdb=" O ARG I4159 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU I4165 " --> pdb=" O ARG I4161 " (cutoff:3.500A) Processing helix chain 'I' and resid 4167 through 4174 Processing helix chain 'I' and resid 4200 through 4206 Processing helix chain 'I' and resid 4207 through 4224 removed outlier: 3.948A pdb=" N SER I4213 " --> pdb=" O GLN I4209 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE I4219 " --> pdb=" O ARG I4215 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL I4222 " --> pdb=" O ILE I4218 " (cutoff:3.500A) Processing helix chain 'I' and resid 4228 through 4249 removed outlier: 3.844A pdb=" N VAL I4235 " --> pdb=" O MET I4231 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ASP I4240 " --> pdb=" O SER I4236 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE I4242 " --> pdb=" O CYS I4238 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N PHE I4243 " --> pdb=" O GLU I4239 " (cutoff:3.500A) Processing helix chain 'I' and resid 4543 through 4558 removed outlier: 3.507A pdb=" N GLN I4547 " --> pdb=" O GLU I4543 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N VAL I4549 " --> pdb=" O GLU I4545 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N TYR I4554 " --> pdb=" O LYS I4550 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASN I4558 " --> pdb=" O TYR I4554 " (cutoff:3.500A) Processing helix chain 'I' and resid 4558 through 4576 removed outlier: 3.795A pdb=" N LEU I4562 " --> pdb=" O ASN I4558 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA I4570 " --> pdb=" O ALA I4566 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE I4571 " --> pdb=" O LEU I4567 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA I4572 " --> pdb=" O PHE I4568 " (cutoff:3.500A) Processing helix chain 'I' and resid 4643 through 4665 removed outlier: 3.535A pdb=" N LEU I4648 " --> pdb=" O TRP I4644 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU I4649 " --> pdb=" O CYS I4645 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N CYS I4657 " --> pdb=" O VAL I4653 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE I4658 " --> pdb=" O ALA I4654 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE I4659 " --> pdb=" O PHE I4655 " (cutoff:3.500A) Processing helix chain 'I' and resid 4667 through 4683 removed outlier: 3.608A pdb=" N GLU I4676 " --> pdb=" O LYS I4672 " (cutoff:3.500A) Processing helix chain 'I' and resid 4696 through 4702 removed outlier: 3.655A pdb=" N GLN I4700 " --> pdb=" O ASP I4696 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASP I4702 " --> pdb=" O LYS I4698 " (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 4719 through 4728 removed outlier: 3.769A pdb=" N LEU I4725 " --> pdb=" O LYS I4721 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP I4726 " --> pdb=" O ARG I4722 " (cutoff:3.500A) Processing helix chain 'I' and resid 4733 through 4741 Processing helix chain 'I' and resid 4745 through 4753 removed outlier: 5.162A pdb=" N THR I4751 " --> pdb=" O SER I4747 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA I4752 " --> pdb=" O LEU I4748 " (cutoff:3.500A) Processing helix chain 'I' and resid 4772 through 4786 Processing helix chain 'I' and resid 4786 through 4801 removed outlier: 3.695A pdb=" N TYR I4795 " --> pdb=" O TYR I4791 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER I4799 " --> pdb=" O TYR I4795 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU I4800 " --> pdb=" O MET I4796 " (cutoff:3.500A) Processing helix chain 'I' and resid 4802 through 4804 No H-bonds generated for 'chain 'I' and resid 4802 through 4804' Processing helix chain 'I' and resid 4811 through 4818 removed outlier: 4.010A pdb=" N ASP I4815 " --> pdb=" O ALA I4811 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE I4816 " --> pdb=" O HIS I4812 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N MET I4818 " --> pdb=" O LEU I4814 " (cutoff:3.500A) Processing helix chain 'I' and resid 4820 through 4833 removed outlier: 3.797A pdb=" N ILE I4826 " --> pdb=" O THR I4822 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL I4830 " --> pdb=" O ILE I4826 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASN I4833 " --> pdb=" O SER I4829 " (cutoff:3.500A) Processing helix chain 'I' and resid 4833 through 4858 removed outlier: 3.819A pdb=" N VAL I4838 " --> pdb=" O GLY I4834 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N MET I4839 " --> pdb=" O LYS I4835 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY I4842 " --> pdb=" O VAL I4838 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU I4843 " --> pdb=" O MET I4839 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL I4848 " --> pdb=" O LEU I4844 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL I4854 " --> pdb=" O LEU I4850 " (cutoff:3.500A) Processing helix chain 'I' and resid 4859 through 4863 removed outlier: 3.916A pdb=" N TYR I4863 " --> pdb=" O ARG I4860 " (cutoff:3.500A) Processing helix chain 'I' and resid 4879 through 4894 removed outlier: 3.676A pdb=" N MET I4887 " --> pdb=" O TYR I4883 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N VAL I4891 " --> pdb=" O MET I4887 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ARG I4892 " --> pdb=" O TYR I4888 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLY I4894 " --> pdb=" O GLY I4890 " (cutoff:3.500A) Processing helix chain 'I' and resid 4912 through 4924 Processing helix chain 'I' and resid 4927 through 4954 removed outlier: 3.846A pdb=" N ILE I4932 " --> pdb=" O LEU I4928 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN I4933 " --> pdb=" O LEU I4929 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE I4936 " --> pdb=" O ILE I4932 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE I4937 " --> pdb=" O GLN I4933 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N PHE I4940 " --> pdb=" O ILE I4936 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG I4944 " --> pdb=" O PHE I4940 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN I4947 " --> pdb=" O LEU I4943 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS I4951 " --> pdb=" O GLN I4947 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLU I4952 " --> pdb=" O GLU I4948 " (cutoff:3.500A) Processing helix chain 'I' and resid 4964 through 4969 removed outlier: 4.193A pdb=" N PHE I4968 " --> pdb=" O GLY I4964 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ASP I4969 " --> pdb=" O SER I4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 4964 through 4969' Processing helix chain 'I' and resid 4973 through 4981 Processing helix chain 'I' and resid 4986 through 4997 removed outlier: 3.509A pdb=" N ASN I4997 " --> pdb=" O MET I4993 " (cutoff:3.500A) Processing helix chain 'I' and resid 5006 through 5017 removed outlier: 3.793A pdb=" N MET I5013 " --> pdb=" O TYR I5009 " (cutoff:3.500A) Processing helix chain 'G' and resid 74 through 82 removed outlier: 3.511A pdb=" N GLN G 79 " --> pdb=" O VAL G 75 " (cutoff:3.500A) Processing helix chain 'G' and resid 251 through 255 removed outlier: 3.718A pdb=" N THR G 254 " --> pdb=" O ALA G 251 " (cutoff:3.500A) Processing helix chain 'G' and resid 364 through 369 Processing helix chain 'G' and resid 396 through 420 removed outlier: 3.641A pdb=" N ILE G 404 " --> pdb=" O ALA G 400 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N HIS G 405 " --> pdb=" O ALA G 401 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLN G 413 " --> pdb=" O GLY G 409 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N PHE G 414 " --> pdb=" O LEU G 410 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N LYS G 416 " --> pdb=" O ASN G 412 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N GLY G 417 " --> pdb=" O GLN G 413 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER G 420 " --> pdb=" O LYS G 416 " (cutoff:3.500A) Processing helix chain 'G' and resid 438 through 452 removed outlier: 3.674A pdb=" N GLY G 450 " --> pdb=" O GLN G 446 " (cutoff:3.500A) Processing helix chain 'G' and resid 460 through 481 removed outlier: 3.574A pdb=" N GLN G 465 " --> pdb=" O HIS G 461 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N SER G 466 " --> pdb=" O GLU G 462 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ASN G 473 " --> pdb=" O ARG G 469 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ARG G 474 " --> pdb=" O SER G 470 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N PHE G 478 " --> pdb=" O ARG G 474 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLN G 479 " --> pdb=" O GLN G 475 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU G 480 " --> pdb=" O SER G 476 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N GLU G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) Processing helix chain 'G' and resid 484 through 493 removed outlier: 4.088A pdb=" N CYS G 490 " --> pdb=" O LEU G 486 " (cutoff:3.500A) Processing helix chain 'G' and resid 514 through 529 removed outlier: 3.641A pdb=" N ILE G 518 " --> pdb=" O SER G 514 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL G 519 " --> pdb=" O TRP G 515 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU G 521 " --> pdb=" O GLU G 517 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR G 523 " --> pdb=" O VAL G 519 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLU G 524 " --> pdb=" O ASN G 520 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER G 528 " --> pdb=" O GLU G 524 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU G 529 " --> pdb=" O LEU G 525 " (cutoff:3.500A) Processing helix chain 'G' and resid 537 through 542 removed outlier: 4.227A pdb=" N THR G 542 " --> pdb=" O LEU G 539 " (cutoff:3.500A) Processing helix chain 'G' and resid 543 through 551 removed outlier: 3.545A pdb=" N VAL G 548 " --> pdb=" O LEU G 544 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER G 549 " --> pdb=" O ASP G 545 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LYS G 550 " --> pdb=" O TRP G 546 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N LEU G 551 " --> pdb=" O VAL G 547 " (cutoff:3.500A) Processing helix chain 'G' and resid 559 through 569 removed outlier: 3.589A pdb=" N LEU G 564 " --> pdb=" O ILE G 560 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR G 565 " --> pdb=" O LEU G 561 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL G 567 " --> pdb=" O VAL G 563 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N LEU G 568 " --> pdb=" O LEU G 564 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE G 569 " --> pdb=" O TYR G 565 " (cutoff:3.500A) Processing helix chain 'G' and resid 582 through 594 Processing helix chain 'G' and resid 597 through 608 removed outlier: 4.010A pdb=" N LEU G 603 " --> pdb=" O VAL G 599 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N CYS G 607 " --> pdb=" O LEU G 603 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N VAL G 608 " --> pdb=" O CYS G 604 " (cutoff:3.500A) Processing helix chain 'G' and resid 614 through 625 removed outlier: 4.165A pdb=" N GLN G 618 " --> pdb=" O VAL G 614 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP G 619 " --> pdb=" O ARG G 615 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU G 620 " --> pdb=" O SER G 616 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR G 622 " --> pdb=" O GLN G 618 " (cutoff:3.500A) Processing helix chain 'G' and resid 864 through 888 removed outlier: 3.863A pdb=" N ILE G 870 " --> pdb=" O HIS G 866 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU G 872 " --> pdb=" O GLU G 868 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LYS G 873 " --> pdb=" O ARG G 869 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N HIS G 879 " --> pdb=" O ALA G 875 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR G 885 " --> pdb=" O LEU G 881 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ARG G 886 " --> pdb=" O TRP G 882 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ILE G 887 " --> pdb=" O ALA G 883 " (cutoff:3.500A) Processing helix chain 'G' and resid 914 through 932 removed outlier: 3.768A pdb=" N ASN G 919 " --> pdb=" O GLU G 915 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU G 929 " --> pdb=" O SER G 925 " (cutoff:3.500A) Processing helix chain 'G' and resid 980 through 1001 removed outlier: 3.871A pdb=" N LEU G 984 " --> pdb=" O ALA G 980 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ASP G 986 " --> pdb=" O THR G 982 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA G 989 " --> pdb=" O VAL G 985 " (cutoff:3.500A) Processing helix chain 'G' and resid 1028 through 1041 removed outlier: 3.922A pdb=" N LYS G1032 " --> pdb=" O ASP G1028 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU G1039 " --> pdb=" O ASN G1035 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N GLN G1041 " --> pdb=" O ASP G1037 " (cutoff:3.500A) Processing helix chain 'G' and resid 1042 through 1049 Processing helix chain 'G' and resid 1078 through 1082 Processing helix chain 'G' and resid 1575 through 1579 removed outlier: 3.646A pdb=" N ALA G1578 " --> pdb=" O LEU G1575 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N MET G1579 " --> pdb=" O SER G1576 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1575 through 1579' Processing helix chain 'G' and resid 1652 through 1657 removed outlier: 3.538A pdb=" N ARG G1656 " --> pdb=" O GLU G1652 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LEU G1657 " --> pdb=" O LEU G1653 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 1652 through 1657' Processing helix chain 'G' and resid 1658 through 1674 removed outlier: 4.143A pdb=" N HIS G1665 " --> pdb=" O ARG G1661 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N TYR G1670 " --> pdb=" O THR G1666 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ARG G1671 " --> pdb=" O LEU G1667 " (cutoff:3.500A) Processing helix chain 'G' and resid 1678 through 1684 removed outlier: 3.633A pdb=" N ALA G1684 " --> pdb=" O ARG G1680 " (cutoff:3.500A) Processing helix chain 'G' and resid 1710 through 1712 No H-bonds generated for 'chain 'G' and resid 1710 through 1712' Processing helix chain 'G' and resid 1713 through 1720 Processing helix chain 'G' and resid 1720 through 1730 removed outlier: 4.168A pdb=" N ARG G1725 " --> pdb=" O GLU G1721 " (cutoff:3.500A) removed outlier: 5.436A pdb=" N SER G1726 " --> pdb=" O SER G1722 " (cutoff:3.500A) Processing helix chain 'G' and resid 1739 through 1744 Processing helix chain 'G' and resid 1803 through 1823 removed outlier: 3.777A pdb=" N LEU G1807 " --> pdb=" O PRO G1803 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP G1809 " --> pdb=" O GLU G1805 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU G1815 " --> pdb=" O ALA G1811 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY G1816 " --> pdb=" O LEU G1812 " (cutoff:3.500A) Processing helix chain 'G' and resid 1833 through 1838 Processing helix chain 'G' and resid 1840 through 1851 removed outlier: 3.643A pdb=" N SER G1846 " --> pdb=" O LEU G1842 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU G1848 " --> pdb=" O LEU G1844 " (cutoff:3.500A) removed outlier: 3.519A 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 1977 removed outlier: 3.928A pdb=" N LEU G1937 " --> pdb=" O GLU G1933 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR G1945 " --> pdb=" O ASN G1941 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N PHE G1946 " --> pdb=" O LEU G1942 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP G1948 " --> pdb=" O GLU G1944 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU G1950 " --> pdb=" O PHE G1946 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU G1963 " --> pdb=" O ALA G1959 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG G1964 " --> pdb=" O ALA G1960 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N VAL G1966 " --> pdb=" O ALA G1962 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS G1968 " --> pdb=" O ARG G1964 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA G1971 " --> pdb=" O ASP G1967 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ASN G1972 " --> pdb=" O LYS G1968 " (cutoff:3.500A) Processing helix chain 'G' and resid 1977 through 1982 Processing helix chain 'G' and resid 1989 through 1994 Processing helix chain 'G' and resid 1994 through 1999 removed outlier: 3.860A pdb=" N PHE G1998 " --> pdb=" O ARG G1994 " (cutoff:3.500A) Processing helix chain 'G' and resid 2001 through 2014 removed outlier: 4.132A pdb=" N ASN G2007 " --> pdb=" O GLN G2003 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N HIS G2011 " --> pdb=" O ASN G2007 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N PHE G2012 " --> pdb=" O MET G2008 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N LYS G2013 " --> pdb=" O LEU G2009 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASP G2014 " --> pdb=" O LEU G2010 " (cutoff:3.500A) Processing helix chain 'G' and resid 2029 through 2042 removed outlier: 3.718A pdb=" N LEU G2039 " --> pdb=" O HIS G2035 " (cutoff:3.500A) Processing helix chain 'G' and resid 2094 through 2108 removed outlier: 3.531A pdb=" N HIS G2100 " --> pdb=" O GLU G2096 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N VAL G2103 " --> pdb=" O SER G2099 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA G2106 " --> pdb=" O VAL G2102 " (cutoff:3.500A) Processing helix chain 'G' and resid 2113 through 2129 removed outlier: 3.865A pdb=" N VAL G2117 " --> pdb=" O SER G2113 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N SER G2122 " --> pdb=" O ARG G2118 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLN G2127 " --> pdb=" O LEU G2123 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TYR G2128 " --> pdb=" O LEU G2124 " (cutoff:3.500A) Processing helix chain 'G' and resid 2129 through 2138 removed outlier: 3.696A pdb=" N ALA G2137 " --> pdb=" O GLU G2133 " (cutoff:3.500A) Processing helix chain 'G' and resid 2148 through 2165 removed outlier: 3.600A pdb=" N THR G2152 " --> pdb=" O SER G2148 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER G2154 " --> pdb=" O GLU G2150 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLY G2160 " --> pdb=" O LEU G2156 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN G2161 " --> pdb=" O GLU G2157 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU G2165 " --> pdb=" O GLN G2161 " (cutoff:3.500A) Processing helix chain 'G' and resid 2171 through 2186 removed outlier: 3.625A pdb=" N ASN G2176 " --> pdb=" O PRO G2172 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU G2177 " --> pdb=" O GLN G2173 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET G2178 " --> pdb=" O GLU G2174 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN G2184 " --> pdb=" O GLN G2180 " (cutoff:3.500A) Processing helix chain 'G' and resid 2189 through 2194 Processing helix chain 'G' and resid 2194 through 2201 removed outlier: 4.204A pdb=" N MET G2198 " --> pdb=" O HIS G2194 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG G2199 " --> pdb=" O PRO G2195 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA G2200 " --> pdb=" O ASN G2196 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU G2201 " --> pdb=" O LEU G2197 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2194 through 2201' Processing helix chain 'G' and resid 2202 through 2216 removed outlier: 3.569A pdb=" N VAL G2207 " --> pdb=" O MET G2203 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ASN G2213 " --> pdb=" O GLU G2209 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL G2214 " --> pdb=" O VAL G2210 " (cutoff:3.500A) Processing helix chain 'G' and resid 2228 through 2242 removed outlier: 3.575A pdb=" N CYS G2237 " --> pdb=" O CYS G2233 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N TYR G2238 " --> pdb=" O ARG G2234 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N PHE G2239 " --> pdb=" O PHE G2235 " (cutoff:3.500A) Processing helix chain 'G' and resid 2245 through 2252 removed outlier: 3.747A pdb=" N ASP G2252 " --> pdb=" O ARG G2248 " (cutoff:3.500A) Processing helix chain 'G' and resid 2253 through 2261 removed outlier: 3.996A pdb=" N ASN G2260 " --> pdb=" O TYR G2256 " (cutoff:3.500A) Processing helix chain 'G' and resid 2271 through 2279 removed outlier: 3.750A pdb=" N ALA G2276 " --> pdb=" O PRO G2272 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER G2279 " --> pdb=" O VAL G2275 " (cutoff:3.500A) Processing helix chain 'G' and resid 2294 through 2306 removed outlier: 3.764A pdb=" N VAL G2299 " --> pdb=" O LEU G2295 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N GLY G2304 " --> pdb=" O SER G2300 " (cutoff:3.500A) Processing helix chain 'G' and resid 2310 through 2315 removed outlier: 4.252A pdb=" N ALA G2315 " --> pdb=" O PRO G2311 " (cutoff:3.500A) Processing helix chain 'G' and resid 2326 through 2331 Processing helix chain 'G' and resid 2332 through 2337 Processing helix chain 'G' and resid 2346 through 2358 removed outlier: 4.127A pdb=" N ALA G2350 " --> pdb=" O VAL G2346 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL G2352 " --> pdb=" O GLU G2348 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N VAL G2353 " --> pdb=" O ASN G2349 " (cutoff:3.500A) Processing helix chain 'G' and resid 2360 through 2364 removed outlier: 3.539A pdb=" N PHE G2364 " --> pdb=" O PRO G2361 " (cutoff:3.500A) Processing helix chain 'G' and resid 2375 through 2388 removed outlier: 3.562A pdb=" N ALA G2379 " --> pdb=" O GLY G2375 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ARG G2385 " --> pdb=" O GLU G2381 " (cutoff:3.500A) Processing helix chain 'G' and resid 2418 through 2436 removed outlier: 3.537A pdb=" N MET G2423 " --> pdb=" O GLY G2419 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N PHE G2425 " --> pdb=" O ALA G2421 " (cutoff:3.500A) Processing helix chain 'G' and resid 2440 through 2445 removed outlier: 4.053A pdb=" N ALA G2445 " --> pdb=" O HIS G2441 " (cutoff:3.500A) Processing helix chain 'G' and resid 2450 through 2461 removed outlier: 3.675A pdb=" N ARG G2454 " --> pdb=" O ALA G2450 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL G2461 " --> pdb=" O LEU G2457 " (cutoff:3.500A) Processing helix chain 'G' and resid 2466 through 2471 Processing helix chain 'G' and resid 2495 through 2499 removed outlier: 3.676A pdb=" N UNK G2498 " --> pdb=" O UNK G2495 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK G2499 " --> pdb=" O UNK G2496 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2495 through 2499' Processing helix chain 'G' and resid 2502 through 2507 removed outlier: 3.799A pdb=" N UNK G2506 " --> pdb=" O UNK G2502 " (cutoff:3.500A) Processing helix chain 'G' and resid 2516 through 2531 removed outlier: 4.380A pdb=" N UNK G2523 " --> pdb=" O UNK G2519 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N UNK G2525 " --> pdb=" O UNK G2521 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N UNK G2526 " --> pdb=" O UNK G2522 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N UNK G2527 " --> pdb=" O UNK G2523 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N UNK G2528 " --> pdb=" O UNK G2524 " (cutoff:3.500A) Processing helix chain 'G' and resid 2542 through 2547 removed outlier: 3.767A pdb=" N UNK G2546 " --> pdb=" O UNK G2542 " (cutoff:3.500A) Processing helix chain 'G' and resid 2551 through 2556 removed outlier: 3.955A pdb=" N UNK G2555 " --> pdb=" O UNK G2551 " (cutoff:3.500A) Processing helix chain 'G' and resid 2567 through 2581 Processing helix chain 'G' and resid 2587 through 2600 removed outlier: 3.527A pdb=" N UNK G2597 " --> pdb=" O UNK G2593 " (cutoff:3.500A) Processing helix chain 'G' and resid 2610 through 2618 removed outlier: 3.529A pdb=" N UNK G2617 " --> pdb=" O UNK G2613 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N UNK G2618 " --> pdb=" O UNK G2614 " (cutoff:3.500A) Processing helix chain 'G' and resid 2626 through 2640 removed outlier: 4.020A pdb=" N UNK G2630 " --> pdb=" O UNK G2626 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N UNK G2631 " --> pdb=" O UNK G2627 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N UNK G2635 " --> pdb=" O UNK G2631 " (cutoff:3.500A) removed outlier: 3.666A 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 2665 Processing helix chain 'G' and resid 2666 through 2668 No H-bonds generated for 'chain 'G' and resid 2666 through 2668' Processing helix chain 'G' and resid 2675 through 2680 removed outlier: 3.862A pdb=" N UNK G2680 " --> pdb=" O UNK G2676 " (cutoff:3.500A) Processing helix chain 'G' and resid 2685 through 2690 removed outlier: 3.557A pdb=" N UNK G2689 " --> pdb=" O UNK G2685 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N UNK G2690 " --> pdb=" O UNK G2686 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 2685 through 2690' Processing helix chain 'G' and resid 2748 through 2773 removed outlier: 3.792A pdb=" N SER G2753 " --> pdb=" O GLU G2749 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N PHE G2754 " --> pdb=" O LYS G2750 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N HIS G2763 " --> pdb=" O ALA G2759 " (cutoff:3.500A) Processing helix chain 'G' and resid 2793 through 2797 removed outlier: 3.635A pdb=" N PHE G2797 " --> pdb=" O TYR G2794 " (cutoff:3.500A) Processing helix chain 'G' and resid 2809 through 2820 removed outlier: 3.851A pdb=" N ALA G2815 " --> pdb=" O GLU G2811 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N MET G2816 " --> pdb=" O SER G2812 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ILE G2817 " --> pdb=" O LEU G2813 " (cutoff:3.500A) Processing helix chain 'G' and resid 2868 through 2896 removed outlier: 4.303A pdb=" N MET G2874 " --> pdb=" O GLU G2870 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA G2875 " --> pdb=" O LEU G2871 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU G2876 " --> pdb=" O GLN G2872 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA G2879 " --> pdb=" O ALA G2875 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU G2880 " --> pdb=" O GLU G2876 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N TRP G2886 " --> pdb=" O TYR G2882 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA G2896 " --> pdb=" O GLN G2892 " (cutoff:3.500A) Processing helix chain 'G' and resid 2907 through 2911 Processing helix chain 'G' and resid 2914 through 2932 removed outlier: 3.641A pdb=" N ARG G2918 " --> pdb=" O LYS G2914 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ARG G2920 " --> pdb=" O LYS G2916 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLU G2921 " --> pdb=" O ALA G2917 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU G2927 " --> pdb=" O ALA G2923 " (cutoff:3.500A) Processing helix chain 'G' and resid 2950 through 2966 removed outlier: 4.525A pdb=" N UNK G2956 " --> pdb=" O UNK G2952 " (cutoff:3.500A) Processing helix chain 'G' and resid 2966 through 2976 Processing helix chain 'G' and resid 2999 through 3015 removed outlier: 3.691A pdb=" N UNK G3004 " --> pdb=" O UNK G3000 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N UNK G3006 " --> pdb=" O UNK G3002 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N UNK G3009 " --> pdb=" O UNK G3005 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N UNK G3010 " --> pdb=" O UNK G3006 " (cutoff:3.500A) Processing helix chain 'G' and resid 3017 through 3022 Processing helix chain 'G' and resid 3025 through 3040 removed outlier: 3.581A pdb=" N UNK G3031 " --> pdb=" O UNK G3027 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N UNK G3032 " --> pdb=" O UNK G3028 " (cutoff:3.500A) Processing helix chain 'G' and resid 3052 through 3063 removed outlier: 4.340A pdb=" N UNK G3056 " --> pdb=" O UNK G3052 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N UNK G3057 " --> pdb=" O UNK G3053 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N UNK G3061 " --> pdb=" O UNK G3057 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N UNK G3062 " --> pdb=" O UNK G3058 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N UNK G3063 " --> pdb=" O UNK G3059 " (cutoff:3.500A) Processing helix chain 'G' and resid 3141 through 3146 Processing helix chain 'G' and resid 3146 through 3161 removed outlier: 4.171A pdb=" N UNK G3154 " --> pdb=" O UNK G3150 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N UNK G3155 " --> pdb=" O UNK G3151 " (cutoff:3.500A) Processing helix chain 'G' and resid 3175 through 3187 removed outlier: 3.615A pdb=" N UNK G3182 " --> pdb=" O UNK G3178 " (cutoff:3.500A) Processing helix chain 'G' and resid 3198 through 3211 removed outlier: 3.614A pdb=" N UNK G3205 " --> pdb=" O UNK G3201 " (cutoff:3.500A) Processing helix chain 'G' and resid 3224 through 3230 removed outlier: 3.926A pdb=" N UNK G3228 " --> pdb=" O UNK G3224 " (cutoff:3.500A) Processing helix chain 'G' and resid 3248 through 3254 removed outlier: 3.587A pdb=" N UNK G3252 " --> pdb=" O UNK G3248 " (cutoff:3.500A) Processing helix chain 'G' and resid 3271 through 3285 removed outlier: 3.752A pdb=" N UNK G3281 " --> pdb=" O UNK G3277 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N UNK G3282 " --> pdb=" O UNK G3278 " (cutoff:3.500A) removed outlier: 3.882A 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: 3.770A pdb=" N UNK G3321 " --> pdb=" O UNK G3317 " (cutoff:3.500A) Processing helix chain 'G' and resid 3321 through 3330 removed outlier: 3.642A pdb=" N UNK G3330 " --> pdb=" O UNK G3326 " (cutoff:3.500A) Processing helix chain 'G' and resid 3331 through 3333 No H-bonds generated for 'chain 'G' and resid 3331 through 3333' Processing helix chain 'G' and resid 3344 through 3349 removed outlier: 3.627A pdb=" N UNK G3348 " --> pdb=" O UNK G3344 " (cutoff:3.500A) Processing helix chain 'G' and resid 3361 through 3388 Processing helix chain 'G' and resid 3399 through 3409 removed outlier: 3.703A pdb=" N UNK G3403 " --> pdb=" O UNK G3399 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N UNK G3405 " --> pdb=" O UNK G3401 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N UNK G3407 " --> pdb=" O UNK G3403 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N UNK G3409 " --> pdb=" O UNK G3405 " (cutoff:3.500A) Processing helix chain 'G' and resid 3410 through 3425 removed outlier: 4.042A pdb=" N UNK G3416 " --> pdb=" O UNK G3412 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N UNK G3417 " --> pdb=" O UNK G3413 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N UNK G3420 " --> pdb=" O UNK G3416 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N UNK G3421 " --> pdb=" O UNK G3417 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N UNK G3425 " --> pdb=" O UNK G3421 " (cutoff:3.500A) Processing helix chain 'G' and resid 3437 through 3443 removed outlier: 3.509A pdb=" N UNK G3441 " --> pdb=" O UNK G3437 " (cutoff:3.500A) Processing helix chain 'G' and resid 3445 through 3450 Processing helix chain 'G' and resid 3461 through 3468 removed outlier: 3.599A pdb=" N UNK G3468 " --> pdb=" O UNK G3464 " (cutoff:3.500A) Processing helix chain 'G' and resid 3518 through 3521 Processing helix chain 'G' and resid 3522 through 3527 removed outlier: 3.589A pdb=" N UNK G3527 " --> pdb=" O UNK G3523 " (cutoff:3.500A) Processing helix chain 'G' and resid 3551 through 3560 removed outlier: 3.545A pdb=" N UNK G3558 " --> pdb=" O UNK G3554 " (cutoff:3.500A) Processing helix chain 'G' and resid 3574 through 3582 removed outlier: 3.540A pdb=" N UNK G3579 " --> pdb=" O UNK G3575 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N UNK G3580 " --> pdb=" O UNK G3576 " (cutoff:3.500A) Processing helix chain 'G' and resid 3589 through 3611 removed outlier: 3.505A pdb=" N UNK G3593 " --> pdb=" O UNK G3589 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N UNK G3595 " --> pdb=" O UNK G3591 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N UNK G3598 " --> pdb=" O UNK G3594 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N UNK G3600 " --> pdb=" O UNK G3596 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N UNK G3601 " --> pdb=" O UNK G3597 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N UNK G3610 " --> pdb=" O UNK G3606 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N UNK G3611 " --> pdb=" O UNK G3607 " (cutoff:3.500A) Processing helix chain 'G' and resid 3645 through 3656 removed outlier: 3.524A 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: 3.933A pdb=" N ILE G3674 " --> pdb=" O GLU G3670 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP G3676 " --> pdb=" O ARG G3672 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU G3677 " --> pdb=" O MET G3673 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER G3678 " --> pdb=" O ILE G3674 " (cutoff:3.500A) removed outlier: 3.536A 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: 3.775A pdb=" N LEU G3710 " --> pdb=" O SER G3706 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N THR G3711 " --> pdb=" O ARG G3707 " (cutoff:3.500A) Processing helix chain 'G' and resid 3719 through 3738 removed outlier: 3.603A pdb=" N MET G3723 " --> pdb=" O ASP G3719 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA G3724 " --> pdb=" O TYR G3720 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TYR G3725 " --> pdb=" O LEU G3721 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP G3727 " --> pdb=" O MET G3723 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE G3728 " --> pdb=" O ALA G3724 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER G3732 " --> pdb=" O ILE G3728 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N CYS G3733 " --> pdb=" O MET G3729 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N GLU G3736 " --> pdb=" O SER G3732 " (cutoff:3.500A) Processing helix chain 'G' and resid 3752 through 3769 removed outlier: 3.551A pdb=" N LEU G3763 " --> pdb=" O GLU G3759 " (cutoff:3.500A) Processing helix chain 'G' and resid 3771 through 3776 Processing helix chain 'G' and resid 3777 through 3782 removed outlier: 4.194A pdb=" N GLN G3781 " --> pdb=" O GLU G3777 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N MET G3782 " --> pdb=" O MET G3778 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 3777 through 3782' Processing helix chain 'G' and resid 3791 through 3805 removed outlier: 4.121A pdb=" N LYS G3799 " --> pdb=" O SER G3795 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU G3800 " --> pdb=" O SER G3796 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N SER G3803 " --> pdb=" O LYS G3799 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LEU G3805 " --> pdb=" O GLY G3801 " (cutoff:3.500A) Processing helix chain 'G' and resid 3809 through 3824 removed outlier: 3.518A pdb=" N TYR G3819 " --> pdb=" O LYS G3815 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LYS G3823 " --> pdb=" O TYR G3819 " (cutoff:3.500A) Processing helix chain 'G' and resid 3828 through 3838 Processing helix chain 'G' and resid 3843 through 3856 removed outlier: 3.515A pdb=" N ARG G3849 " --> pdb=" O ASN G3845 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N GLN G3850 " --> pdb=" O ALA G3846 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS G3852 " --> pdb=" O GLU G3848 " (cutoff:3.500A) Processing helix chain 'G' and resid 3880 through 3892 removed outlier: 3.691A pdb=" N PHE G3885 " --> pdb=" O THR G3881 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N CYS G3892 " --> pdb=" O LEU G3888 " (cutoff:3.500A) Processing helix chain 'G' and resid 3899 through 3905 removed outlier: 3.598A pdb=" N ARG G3904 " --> pdb=" O GLN G3900 " (cutoff:3.500A) Processing helix chain 'G' and resid 3914 through 3938 removed outlier: 3.721A pdb=" N CYS G3918 " --> pdb=" O ASN G3914 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER G3929 " --> pdb=" O ARG G3925 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ASP G3932 " --> pdb=" O GLU G3928 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR G3936 " --> pdb=" O ASP G3932 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N TYR G3937 " --> pdb=" O PHE G3933 " (cutoff:3.500A) Processing helix chain 'G' and resid 3944 through 3967 removed outlier: 3.597A pdb=" N ASN G3950 " --> pdb=" O GLN G3946 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LYS G3953 " --> pdb=" O ARG G3949 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N ALA G3954 " --> pdb=" O ASN G3950 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N GLN G3960 " --> pdb=" O SER G3956 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N GLU G3967 " --> pdb=" O ASN G3963 " (cutoff:3.500A) Processing helix chain 'G' and resid 3973 through 3982 removed outlier: 3.515A pdb=" N HIS G3982 " --> pdb=" O GLN G3978 " (cutoff:3.500A) Processing helix chain 'G' and resid 3984 through 3999 removed outlier: 3.749A pdb=" N ALA G3988 " --> pdb=" O ARG G3984 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N VAL G3990 " --> pdb=" O TRP G3986 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLY G3991 " --> pdb=" O ASP G3987 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N PHE G3992 " --> pdb=" O ALA G3988 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU G3993 " --> pdb=" O VAL G3989 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ALA G3997 " --> pdb=" O LEU G3993 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N HIS G3998 " --> pdb=" O HIS G3994 " (cutoff:3.500A) Processing helix chain 'G' and resid 4002 through 4008 removed outlier: 3.895A pdb=" N ASP G4006 " --> pdb=" O LEU G4003 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N SER G4007 " --> pdb=" O ALA G4004 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N SER G4008 " --> pdb=" O GLN G4005 " (cutoff:3.500A) Processing helix chain 'G' and resid 4009 through 4032 removed outlier: 3.737A pdb=" N GLU G4015 " --> pdb=" O GLU G4011 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASP G4018 " --> pdb=" O LYS G4014 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS G4021 " --> pdb=" O LEU G4017 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N MET G4026 " --> pdb=" O ASP G4022 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU G4031 " --> pdb=" O LEU G4027 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU G4032 " --> pdb=" O LEU G4028 " (cutoff:3.500A) Processing helix chain 'G' and resid 4040 through 4051 removed outlier: 3.710A pdb=" N VAL G4045 " --> pdb=" O ALA G4041 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP G4046 " --> pdb=" O ARG G4042 " (cutoff:3.500A) Processing helix chain 'G' and resid 4051 through 4072 removed outlier: 3.989A pdb=" N GLU G4056 " --> pdb=" O SER G4052 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N MET G4057 " --> pdb=" O SER G4053 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE G4065 " --> pdb=" O PHE G4061 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS G4067 " --> pdb=" O ASP G4063 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LYS G4069 " --> pdb=" O PHE G4065 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ASP G4070 " --> pdb=" O LEU G4066 " (cutoff:3.500A) Processing helix chain 'G' and resid 4074 through 4079 Processing helix chain 'G' and resid 4090 through 4100 removed outlier: 3.904A pdb=" N MET G4097 " --> pdb=" O PHE G4093 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASP G4098 " --> pdb=" O GLN G4094 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN G4100 " --> pdb=" O ALA G4096 " (cutoff:3.500A) Processing helix chain 'G' and resid 4104 through 4115 removed outlier: 3.640A pdb=" N SER G4115 " --> pdb=" O LEU G4111 " (cutoff:3.500A) Processing helix chain 'G' and resid 4117 through 4122 removed outlier: 4.041A pdb=" N MET G4122 " --> pdb=" O ASP G4118 " (cutoff:3.500A) Processing helix chain 'G' and resid 4124 through 4129 Processing helix chain 'G' and resid 4133 through 4136 Processing helix chain 'G' and resid 4137 through 4154 removed outlier: 3.650A pdb=" N ALA G4144 " --> pdb=" O GLY G4140 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THR G4148 " --> pdb=" O ALA G4144 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N HIS G4153 " --> pdb=" O ASN G4149 " (cutoff:3.500A) Processing helix chain 'G' and resid 4157 through 4167 removed outlier: 4.104A pdb=" N PHE G4163 " --> pdb=" O ARG G4159 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU G4165 " --> pdb=" O ARG G4161 " (cutoff:3.500A) Processing helix chain 'G' and resid 4167 through 4174 Processing helix chain 'G' and resid 4200 through 4206 Processing helix chain 'G' and resid 4207 through 4224 removed outlier: 3.949A pdb=" N SER G4213 " --> pdb=" O GLN G4209 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE G4219 " --> pdb=" O ARG G4215 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N VAL G4222 " --> pdb=" O ILE G4218 " (cutoff:3.500A) Processing helix chain 'G' and resid 4228 through 4249 removed outlier: 3.845A pdb=" N VAL G4235 " --> pdb=" O MET G4231 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASP G4240 " --> pdb=" O SER G4236 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE G4242 " --> pdb=" O CYS G4238 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N PHE G4243 " --> pdb=" O GLU G4239 " (cutoff:3.500A) Processing helix chain 'G' and resid 4543 through 4558 removed outlier: 3.507A pdb=" N GLN G4547 " --> pdb=" O GLU G4543 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL G4549 " --> pdb=" O GLU G4545 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N TYR G4554 " --> pdb=" O LYS G4550 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ASN G4558 " --> pdb=" O TYR G4554 " (cutoff:3.500A) Processing helix chain 'G' and resid 4558 through 4576 removed outlier: 3.796A pdb=" N LEU G4562 " --> pdb=" O ASN G4558 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA G4570 " --> pdb=" O ALA G4566 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE G4571 " --> pdb=" O LEU G4567 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA G4572 " --> pdb=" O PHE G4568 " (cutoff:3.500A) Processing helix chain 'G' and resid 4643 through 4665 removed outlier: 3.534A pdb=" N LEU G4648 " --> pdb=" O TRP G4644 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LEU G4649 " --> pdb=" O CYS G4645 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N CYS G4657 " --> pdb=" O VAL G4653 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ILE G4658 " --> pdb=" O ALA G4654 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE G4659 " --> pdb=" O PHE G4655 " (cutoff:3.500A) Processing helix chain 'G' and resid 4667 through 4683 removed outlier: 3.608A pdb=" N GLU G4676 " --> pdb=" O LYS G4672 " (cutoff:3.500A) Processing helix chain 'G' and resid 4696 through 4702 removed outlier: 3.654A pdb=" N GLN G4700 " --> pdb=" O ASP G4696 " (cutoff:3.500A) removed outlier: 3.649A 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 4719 through 4728 removed outlier: 3.769A pdb=" N LEU G4725 " --> pdb=" O LYS G4721 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASP G4726 " --> pdb=" O ARG G4722 " (cutoff:3.500A) Processing helix chain 'G' and resid 4733 through 4741 Processing helix chain 'G' and resid 4745 through 4753 removed outlier: 5.163A pdb=" N THR G4751 " --> pdb=" O SER G4747 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA G4752 " --> pdb=" O LEU G4748 " (cutoff:3.500A) Processing helix chain 'G' and resid 4772 through 4786 Processing helix chain 'G' and resid 4786 through 4801 removed outlier: 3.697A pdb=" N TYR G4795 " --> pdb=" O TYR G4791 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER G4799 " --> pdb=" O TYR G4795 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU G4800 " --> pdb=" O MET G4796 " (cutoff:3.500A) Processing helix chain 'G' and resid 4802 through 4804 No H-bonds generated for 'chain 'G' and resid 4802 through 4804' Processing helix chain 'G' and resid 4811 through 4818 removed outlier: 4.011A pdb=" N ASP G4815 " --> pdb=" O ALA G4811 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ILE G4816 " --> pdb=" O HIS G4812 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N MET G4818 " --> pdb=" O LEU G4814 " (cutoff:3.500A) Processing helix chain 'G' and resid 4820 through 4833 removed outlier: 3.797A pdb=" N ILE G4826 " --> pdb=" O THR G4822 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL G4830 " --> pdb=" O ILE G4826 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN G4833 " --> pdb=" O SER G4829 " (cutoff:3.500A) Processing helix chain 'G' and resid 4833 through 4858 removed outlier: 3.819A pdb=" N VAL G4838 " --> pdb=" O GLY G4834 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N MET G4839 " --> pdb=" O LYS G4835 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY G4842 " --> pdb=" O VAL G4838 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU G4843 " --> pdb=" O MET G4839 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL G4848 " --> pdb=" O LEU G4844 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL G4854 " --> pdb=" O LEU G4850 " (cutoff:3.500A) Processing helix chain 'G' and resid 4859 through 4863 removed outlier: 3.917A pdb=" N TYR G4863 " --> pdb=" O ARG G4860 " (cutoff:3.500A) Processing helix chain 'G' and resid 4879 through 4894 removed outlier: 3.675A pdb=" N MET G4887 " --> pdb=" O TYR G4883 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N VAL G4891 " --> pdb=" O MET G4887 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ARG G4892 " --> pdb=" O TYR G4888 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLY G4894 " --> pdb=" O GLY G4890 " (cutoff:3.500A) Processing helix chain 'G' and resid 4912 through 4924 Processing helix chain 'G' and resid 4927 through 4954 removed outlier: 3.845A pdb=" N ILE G4932 " --> pdb=" O LEU G4928 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN G4933 " --> pdb=" O LEU G4929 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE G4936 " --> pdb=" O ILE G4932 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE G4937 " --> pdb=" O GLN G4933 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N PHE G4940 " --> pdb=" O ILE G4936 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ARG G4944 " --> pdb=" O PHE G4940 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN G4947 " --> pdb=" O LEU G4943 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS G4951 " --> pdb=" O GLN G4947 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLU G4952 " --> pdb=" O GLU G4948 " (cutoff:3.500A) Processing helix chain 'G' and resid 4964 through 4969 removed outlier: 4.193A pdb=" N PHE G4968 " --> pdb=" O GLY G4964 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASP G4969 " --> pdb=" O SER G4965 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 4964 through 4969' Processing helix chain 'G' and resid 4973 through 4981 Processing helix chain 'G' and resid 4986 through 4997 removed outlier: 3.509A pdb=" N ASN G4997 " --> pdb=" O MET G4993 " (cutoff:3.500A) Processing helix chain 'G' and resid 5006 through 5017 removed outlier: 3.793A pdb=" N MET G5013 " --> pdb=" O TYR G5009 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'F' and resid 21 through 23 Processing sheet with id=AA2, first strand: chain 'F' and resid 27 through 30 removed outlier: 3.528A pdb=" N PHE F 99 " --> pdb=" O LEU F 74 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL F 101 " --> pdb=" O ALA F 72 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 21 through 23 Processing sheet with id=AA4, first strand: chain 'A' and resid 27 through 30 removed outlier: 3.528A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL A 101 " --> pdb=" O ALA A 72 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 21 through 23 Processing sheet with id=AA6, first strand: chain 'H' and resid 27 through 30 removed outlier: 3.529A pdb=" N PHE H 99 " --> pdb=" O LEU H 74 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL H 101 " --> pdb=" O ALA H 72 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'J' and resid 21 through 23 Processing sheet with id=AA8, first strand: chain 'J' and resid 27 through 30 removed outlier: 3.528A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL J 101 " --> pdb=" O ALA J 72 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 44 through 51 removed outlier: 8.467A pdb=" N LEU B 46 " --> pdb=" O GLU B 40 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLU B 40 " --> pdb=" O LEU B 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA B 38 " --> pdb=" O PHE B 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N ALA B 39 " --> pdb=" O VAL B 20 " (cutoff:3.500A) removed outlier: 13.882A pdb=" N VAL B 20 " --> pdb=" O ALA B 39 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 44 through 51 removed outlier: 8.467A pdb=" N LEU B 46 " --> pdb=" O GLU B 40 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLU B 40 " --> pdb=" O LEU B 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA B 38 " --> pdb=" O PHE B 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N ALA B 39 " --> pdb=" O VAL B 20 " (cutoff:3.500A) removed outlier: 13.882A pdb=" N VAL B 20 " --> pdb=" O ALA B 39 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN B 203 " --> pdb=" O VAL B 21 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 72 through 73 Processing sheet with id=AB3, first strand: chain 'B' and resid 148 through 152 Processing sheet with id=AB4, first strand: chain 'B' and resid 181 through 184 removed outlier: 3.568A pdb=" N GLN B 190 " --> pdb=" O SER B 183 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 280 through 284 removed outlier: 3.600A pdb=" N THR B 391 " --> pdb=" O ARG B 221 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE B 389 " --> pdb=" O PHE B 223 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 230 through 233 removed outlier: 6.214A pdb=" N VAL B 245 " --> pdb=" O ALA B 376 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA B 376 " --> pdb=" O VAL B 245 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N LYS B 374 " --> pdb=" O TYR B 247 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 290 through 293 Processing sheet with id=AB8, first strand: chain 'B' and resid 314 through 317 Processing sheet with id=AB9, first strand: chain 'B' and resid 634 through 639 removed outlier: 3.993A pdb=" N GLN B 634 " --> pdb=" O HIS B1640 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG B1646 " --> pdb=" O ILE B1641 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 713 through 716 removed outlier: 3.527A pdb=" N PHE B 716 " --> pdb=" O VAL B 684 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL B 684 " --> pdb=" O PHE B 716 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL B 781 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE B 644 " --> pdb=" O VAL B 781 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 763 through 769 removed outlier: 6.043A pdb=" N GLY B 766 " --> pdb=" O PHE B 757 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N PHE B 757 " --> pdb=" O GLY B 766 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP B 742 " --> pdb=" O VAL B 668 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 839 through 840 removed outlier: 3.708A pdb=" N LEU B 839 " --> pdb=" O GLY B1200 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY B1200 " --> pdb=" O LEU B 839 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'B' and resid 938 through 941 Processing sheet with id=AC5, first strand: chain 'B' and resid 1136 through 1138 removed outlier: 3.543A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER B1604 " --> pdb=" O LYS B1240 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 1159 through 1164 Processing sheet with id=AC7, first strand: chain 'B' and resid 1255 through 1259 removed outlier: 4.028A pdb=" N GLU B1256 " --> pdb=" O ALA B1273 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 1459 through 1461 removed outlier: 4.317A pdb=" N UNK B1287 " --> pdb=" O UNK B1460 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 1293 through 1294 Processing sheet with id=AD1, first strand: chain 'B' and resid 1515 through 1516 Processing sheet with id=AD2, first strand: chain 'B' and resid 1734 through 1736 removed outlier: 6.435A pdb=" N TYR B1734 " --> pdb=" O TYR B2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 4178 through 4184 Processing sheet with id=AD4, first strand: chain 'B' and resid 4580 through 4583 Processing sheet with id=AD5, first strand: chain 'E' and resid 44 through 51 removed outlier: 8.466A pdb=" N LEU E 46 " --> pdb=" O GLU E 40 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU E 40 " --> pdb=" O LEU E 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA E 38 " --> pdb=" O PHE E 48 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N ALA E 39 " --> pdb=" O VAL E 20 " (cutoff:3.500A) removed outlier: 13.881A pdb=" N VAL E 20 " --> pdb=" O ALA E 39 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 44 through 51 removed outlier: 8.466A pdb=" N LEU E 46 " --> pdb=" O GLU E 40 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU E 40 " --> pdb=" O LEU E 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA E 38 " --> pdb=" O PHE E 48 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N ALA E 39 " --> pdb=" O VAL E 20 " (cutoff:3.500A) removed outlier: 13.881A pdb=" N VAL E 20 " --> pdb=" O ALA E 39 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN E 203 " --> pdb=" O VAL E 21 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'E' and resid 72 through 73 Processing sheet with id=AD8, first strand: chain 'E' and resid 148 through 152 Processing sheet with id=AD9, first strand: chain 'E' and resid 181 through 184 removed outlier: 3.568A pdb=" N GLN E 190 " --> pdb=" O SER E 183 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.600A pdb=" N THR E 391 " --> pdb=" O ARG E 221 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE E 389 " --> pdb=" O PHE E 223 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 230 through 233 removed outlier: 6.215A pdb=" N VAL E 245 " --> pdb=" O ALA E 376 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA E 376 " --> pdb=" O VAL E 245 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LYS E 374 " --> pdb=" O TYR E 247 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'E' and resid 290 through 293 Processing sheet with id=AE4, first strand: chain 'E' and resid 314 through 317 Processing sheet with id=AE5, first strand: chain 'E' and resid 634 through 639 removed outlier: 3.993A pdb=" N GLN E 634 " --> pdb=" O HIS E1640 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG E1646 " --> pdb=" O ILE E1641 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 713 through 716 removed outlier: 3.527A pdb=" N PHE E 716 " --> pdb=" O VAL E 684 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL E 684 " --> pdb=" O PHE E 716 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL E 781 " --> pdb=" O ILE E 644 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE E 644 " --> pdb=" O VAL E 781 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 763 through 769 removed outlier: 6.043A pdb=" N GLY E 766 " --> pdb=" O PHE E 757 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N PHE E 757 " --> pdb=" O GLY E 766 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP E 742 " --> pdb=" O VAL E 668 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 839 through 840 removed outlier: 3.708A pdb=" N LEU E 839 " --> pdb=" O GLY E1200 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY E1200 " --> pdb=" O LEU E 839 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'E' and resid 938 through 941 Processing sheet with id=AF1, first strand: chain 'E' and resid 1136 through 1138 removed outlier: 3.543A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER E1604 " --> pdb=" O LYS E1240 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 1159 through 1164 Processing sheet with id=AF3, first strand: chain 'E' and resid 1255 through 1259 removed outlier: 4.028A pdb=" N GLU E1256 " --> pdb=" O ALA E1273 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 1459 through 1461 removed outlier: 4.317A pdb=" N UNK E1287 " --> pdb=" O UNK E1460 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'E' and resid 1293 through 1294 Processing sheet with id=AF6, first strand: chain 'E' and resid 1515 through 1516 Processing sheet with id=AF7, first strand: chain 'E' and resid 1734 through 1736 removed outlier: 6.435A pdb=" N TYR E1734 " --> pdb=" O TYR E2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF7 Processing sheet with id=AF8, first strand: chain 'E' and resid 4178 through 4184 Processing sheet with id=AF9, first strand: chain 'E' and resid 4580 through 4583 Processing sheet with id=AG1, first strand: chain 'I' and resid 44 through 51 removed outlier: 8.466A pdb=" N LEU I 46 " --> pdb=" O GLU I 40 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU I 40 " --> pdb=" O LEU I 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA I 38 " --> pdb=" O PHE I 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU I 22 " --> pdb=" O LEU I 37 " (cutoff:3.500A) removed outlier: 10.824A pdb=" N ALA I 39 " --> pdb=" O VAL I 20 " (cutoff:3.500A) removed outlier: 13.881A pdb=" N VAL I 20 " --> pdb=" O ALA I 39 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'I' and resid 44 through 51 removed outlier: 8.466A pdb=" N LEU I 46 " --> pdb=" O GLU I 40 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU I 40 " --> pdb=" O LEU I 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA I 38 " --> pdb=" O PHE I 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU I 22 " --> pdb=" O LEU I 37 " (cutoff:3.500A) removed outlier: 10.824A pdb=" N ALA I 39 " --> pdb=" O VAL I 20 " (cutoff:3.500A) removed outlier: 13.881A pdb=" N VAL I 20 " --> pdb=" O ALA I 39 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASN I 203 " --> pdb=" O VAL I 21 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'I' and resid 72 through 73 Processing sheet with id=AG4, first strand: chain 'I' and resid 148 through 152 Processing sheet with id=AG5, first strand: chain 'I' and resid 181 through 184 removed outlier: 3.568A pdb=" N GLN I 190 " --> pdb=" O SER I 183 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'I' and resid 280 through 284 removed outlier: 3.601A pdb=" N THR I 391 " --> pdb=" O ARG I 221 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE I 389 " --> pdb=" O PHE I 223 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'I' and resid 230 through 233 removed outlier: 6.215A pdb=" N VAL I 245 " --> pdb=" O ALA I 376 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA I 376 " --> pdb=" O VAL I 245 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LYS I 374 " --> pdb=" O TYR I 247 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'I' and resid 290 through 293 Processing sheet with id=AG9, first strand: chain 'I' and resid 314 through 317 Processing sheet with id=AH1, first strand: chain 'I' and resid 634 through 639 removed outlier: 3.993A pdb=" N GLN I 634 " --> pdb=" O HIS I1640 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG I1646 " --> pdb=" O ILE I1641 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'I' and resid 713 through 716 removed outlier: 3.526A pdb=" N PHE I 716 " --> pdb=" O VAL I 684 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL I 684 " --> pdb=" O PHE I 716 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL I 781 " --> pdb=" O ILE I 644 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE I 644 " --> pdb=" O VAL I 781 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'I' and resid 763 through 769 removed outlier: 6.045A pdb=" N GLY I 766 " --> pdb=" O PHE I 757 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N PHE I 757 " --> pdb=" O GLY I 766 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP I 742 " --> pdb=" O VAL I 668 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'I' and resid 839 through 840 removed outlier: 3.709A pdb=" N LEU I 839 " --> pdb=" O GLY I1200 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY I1200 " --> pdb=" O LEU I 839 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH4 Processing sheet with id=AH5, first strand: chain 'I' and resid 938 through 941 Processing sheet with id=AH6, first strand: chain 'I' and resid 1136 through 1138 removed outlier: 3.542A pdb=" N VAL I1123 " --> pdb=" O TRP I1132 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N ILE I1074 " --> pdb=" O SER I1239 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER I1604 " --> pdb=" O LYS I1240 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'I' and resid 1159 through 1164 Processing sheet with id=AH8, first strand: chain 'I' and resid 1255 through 1259 removed outlier: 4.028A pdb=" N GLU I1256 " --> pdb=" O ALA I1273 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'I' and resid 1459 through 1461 removed outlier: 4.320A pdb=" N UNK I1287 " --> pdb=" O UNK I1460 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'I' and resid 1293 through 1294 Processing sheet with id=AI2, first strand: chain 'I' and resid 1515 through 1516 Processing sheet with id=AI3, first strand: chain 'I' and resid 1734 through 1736 removed outlier: 6.436A pdb=" N TYR I1734 " --> pdb=" O TYR I2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI3 Processing sheet with id=AI4, first strand: chain 'I' and resid 4178 through 4184 Processing sheet with id=AI5, first strand: chain 'I' and resid 4580 through 4583 Processing sheet with id=AI6, first strand: chain 'G' and resid 44 through 51 removed outlier: 8.467A pdb=" N LEU G 46 " --> pdb=" O GLU G 40 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU G 40 " --> pdb=" O LEU G 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA G 38 " --> pdb=" O PHE G 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU G 22 " --> pdb=" O LEU G 37 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N ALA G 39 " --> pdb=" O VAL G 20 " (cutoff:3.500A) removed outlier: 13.881A pdb=" N VAL G 20 " --> pdb=" O ALA G 39 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'G' and resid 44 through 51 removed outlier: 8.467A pdb=" N LEU G 46 " --> pdb=" O GLU G 40 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU G 40 " --> pdb=" O LEU G 46 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA G 38 " --> pdb=" O PHE G 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU G 22 " --> pdb=" O LEU G 37 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N ALA G 39 " --> pdb=" O VAL G 20 " (cutoff:3.500A) removed outlier: 13.881A pdb=" N VAL G 20 " --> pdb=" O ALA G 39 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASN G 203 " --> pdb=" O VAL G 21 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'G' and resid 72 through 73 Processing sheet with id=AI9, first strand: chain 'G' and resid 148 through 152 Processing sheet with id=AJ1, first strand: chain 'G' and resid 181 through 184 removed outlier: 3.568A pdb=" N GLN G 190 " --> pdb=" O SER G 183 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'G' and resid 280 through 284 removed outlier: 3.600A pdb=" N THR G 391 " --> pdb=" O ARG G 221 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE G 389 " --> pdb=" O PHE G 223 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'G' and resid 230 through 233 removed outlier: 6.214A pdb=" N VAL G 245 " --> pdb=" O ALA G 376 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ALA G 376 " --> pdb=" O VAL G 245 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N LYS G 374 " --> pdb=" O TYR G 247 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'G' and resid 290 through 293 Processing sheet with id=AJ5, first strand: chain 'G' and resid 314 through 317 Processing sheet with id=AJ6, first strand: chain 'G' and resid 634 through 639 removed outlier: 3.992A pdb=" N GLN G 634 " --> pdb=" O HIS G1640 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ARG G1646 " --> pdb=" O ILE G1641 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'G' and resid 713 through 716 removed outlier: 3.527A pdb=" N PHE G 716 " --> pdb=" O VAL G 684 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL G 684 " --> pdb=" O PHE G 716 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL G 781 " --> pdb=" O ILE G 644 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N ILE G 644 " --> pdb=" O VAL G 781 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'G' and resid 763 through 769 removed outlier: 6.044A pdb=" N GLY G 766 " --> pdb=" O PHE G 757 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N PHE G 757 " --> pdb=" O GLY G 766 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP G 742 " --> pdb=" O VAL G 668 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'G' and resid 839 through 840 removed outlier: 3.708A pdb=" N LEU G 839 " --> pdb=" O GLY G1200 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLY G1200 " --> pdb=" O LEU G 839 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ9 Processing sheet with id=AK1, first strand: chain 'G' and resid 938 through 941 Processing sheet with id=AK2, first strand: chain 'G' and resid 1136 through 1138 removed outlier: 3.543A pdb=" N VAL G1123 " --> pdb=" O TRP G1132 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N ILE G1074 " --> pdb=" O SER G1239 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER G1604 " --> pdb=" O LYS G1240 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'G' and resid 1159 through 1164 Processing sheet with id=AK4, first strand: chain 'G' and resid 1255 through 1259 removed outlier: 4.027A pdb=" N GLU G1256 " --> pdb=" O ALA G1273 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'G' and resid 1459 through 1461 removed outlier: 4.320A pdb=" N UNK G1287 " --> pdb=" O UNK G1460 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'G' and resid 1293 through 1294 Processing sheet with id=AK7, first strand: chain 'G' and resid 1515 through 1516 Processing sheet with id=AK8, first strand: chain 'G' and resid 1734 through 1736 removed outlier: 6.435A pdb=" N TYR G1734 " --> pdb=" O TYR G2142 " (cutoff:3.500A) No H-bonds generated for sheet with id=AK8 Processing sheet with id=AK9, first strand: chain 'G' and resid 4178 through 4184 Processing sheet with id=AL1, first strand: chain 'G' and resid 4580 through 4583 4606 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: 91.71 Time building geometry restraints manager: 37.28 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: 40613 1.34 - 1.46: 24099 1.46 - 1.58: 57280 1.58 - 1.70: 0 1.70 - 1.82: 1020 Bond restraints: 123012 Sorted by residual: bond pdb=" C ALA E 727 " pdb=" N ARG E 728 " ideal model delta sigma weight residual 1.331 1.409 -0.078 2.07e-02 2.33e+03 1.43e+01 bond pdb=" C ALA I 727 " pdb=" N ARG I 728 " ideal model delta sigma weight residual 1.331 1.409 -0.078 2.07e-02 2.33e+03 1.43e+01 bond pdb=" C ALA G 727 " pdb=" N ARG G 728 " ideal model delta sigma weight residual 1.331 1.409 -0.078 2.07e-02 2.33e+03 1.42e+01 bond pdb=" C ALA B 727 " pdb=" N ARG B 728 " ideal model delta sigma weight residual 1.331 1.409 -0.078 2.07e-02 2.33e+03 1.42e+01 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 8.99e+00 ... (remaining 123007 not shown) Histogram of bond angle deviations from ideal: 98.09 - 106.07: 2796 106.07 - 114.05: 70562 114.05 - 122.03: 68625 122.03 - 130.01: 24961 130.01 - 137.99: 776 Bond angle restraints: 167720 Sorted by residual: angle pdb=" C MET B4639 " pdb=" N GLU B4640 " pdb=" CA GLU B4640 " ideal model delta sigma weight residual 121.80 134.91 -13.11 2.44e+00 1.68e-01 2.88e+01 angle pdb=" C MET I4639 " pdb=" N GLU I4640 " pdb=" CA GLU I4640 " ideal model delta sigma weight residual 121.80 134.89 -13.09 2.44e+00 1.68e-01 2.88e+01 angle pdb=" C MET E4639 " pdb=" N GLU E4640 " pdb=" CA GLU E4640 " ideal model delta sigma weight residual 121.80 134.86 -13.06 2.44e+00 1.68e-01 2.87e+01 angle pdb=" C MET G4639 " pdb=" N GLU G4640 " pdb=" CA GLU G4640 " ideal model delta sigma weight residual 121.80 134.83 -13.03 2.44e+00 1.68e-01 2.85e+01 angle pdb=" CA LEU G 131 " pdb=" CB LEU G 131 " pdb=" CG LEU G 131 " ideal model delta sigma weight residual 116.30 134.78 -18.48 3.50e+00 8.16e-02 2.79e+01 ... (remaining 167715 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.46: 70195 15.46 - 30.93: 2444 30.93 - 46.39: 629 46.39 - 61.85: 52 61.85 - 77.32: 104 Dihedral angle restraints: 73424 sinusoidal: 23656 harmonic: 49768 Sorted by residual: dihedral pdb=" CA GLY I2343 " pdb=" C GLY I2343 " pdb=" N GLU I2344 " pdb=" CA GLU I2344 " ideal model delta harmonic sigma weight residual -180.00 -122.78 -57.22 0 5.00e+00 4.00e-02 1.31e+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 -122.83 -57.17 0 5.00e+00 4.00e-02 1.31e+02 dihedral pdb=" CA GLY B2343 " pdb=" C GLY B2343 " pdb=" N GLU B2344 " pdb=" CA GLU B2344 " ideal model delta harmonic sigma weight residual -180.00 -122.83 -57.17 0 5.00e+00 4.00e-02 1.31e+02 ... (remaining 73421 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.079: 17665 0.079 - 0.157: 1750 0.157 - 0.236: 144 0.236 - 0.314: 25 0.314 - 0.393: 16 Chirality restraints: 19600 Sorted by residual: 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 -2.20 -0.39 2.00e-01 2.50e+01 3.86e+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 -2.20 -0.39 2.00e-01 2.50e+01 3.86e+00 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 -2.20 -0.39 2.00e-01 2.50e+01 3.84e+00 ... (remaining 19597 not shown) Planarity restraints: 22092 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL G4666 " -0.067 5.00e-02 4.00e+02 1.02e-01 1.66e+01 pdb=" N PRO G4667 " 0.176 5.00e-02 4.00e+02 pdb=" CA PRO G4667 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO G4667 " -0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL I4666 " -0.067 5.00e-02 4.00e+02 1.02e-01 1.66e+01 pdb=" N PRO I4667 " 0.176 5.00e-02 4.00e+02 pdb=" CA PRO I4667 " -0.053 5.00e-02 4.00e+02 pdb=" CD PRO I4667 " -0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL B4666 " 0.067 5.00e-02 4.00e+02 1.02e-01 1.66e+01 pdb=" N PRO B4667 " -0.176 5.00e-02 4.00e+02 pdb=" CA PRO B4667 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO B4667 " 0.056 5.00e-02 4.00e+02 ... (remaining 22089 not shown) Histogram of nonbonded interaction distances: 1.37 - 2.08: 12 2.08 - 2.78: 30614 2.78 - 3.49: 151136 3.49 - 4.19: 261544 4.19 - 4.90: 435867 Nonbonded interactions: 879173 Sorted by model distance: nonbonded pdb=" O UNK B3557 " pdb=" CB UNK B3561 " model vdw 1.373 3.440 nonbonded pdb=" CB UNK G1297 " pdb=" O UNK G1452 " model vdw 1.373 3.440 nonbonded pdb=" O UNK I3557 " pdb=" CB UNK I3561 " model vdw 1.374 3.440 nonbonded pdb=" O UNK G3557 " pdb=" CB UNK G3561 " model vdw 1.374 3.440 nonbonded pdb=" CB UNK B1297 " pdb=" O UNK B1452 " model vdw 1.374 3.440 ... (remaining 879168 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: 2.780 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: 0.090 Extract box with map and model: 18.720 Check model and map are aligned: 1.310 Set scattering table: 0.920 Process input model: 299.580 Find NCS groups from input model: 6.350 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:2.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 333.320 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7528 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 0.078 123012 Z= 0.286 Angle : 0.888 18.484 167720 Z= 0.457 Chirality : 0.049 0.393 19600 Planarity : 0.007 0.102 22092 Dihedral : 9.892 77.315 41064 Min Nonbonded Distance : 1.373 Molprobity Statistics. All-atom Clashscore : 3.64 Ramachandran Plot: Outliers : 0.15 % Allowed : 10.68 % Favored : 89.17 % Rotamer: Outliers : 0.49 % Allowed : 2.53 % Favored : 96.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.66 % Twisted General : 0.28 % 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: -5.48 (0.05), residues: 13356 helix: -4.26 (0.03), residues: 5556 sheet: -2.39 (0.15), residues: 1180 loop : -3.28 (0.06), residues: 6620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP B5019 HIS 0.009 0.002 HIS E 736 PHE 0.025 0.002 PHE I1214 TYR 0.029 0.002 TYR G1712 ARG 0.013 0.001 ARG E 392 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26712 Ramachandran restraints generated. 13356 Oldfield, 0 Emsley, 13356 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2700 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 2649 time to evaluate : 9.182 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 29 MET cc_start: 0.8399 (tpp) cc_final: 0.8176 (tpt) REVERT: F 100 ASP cc_start: 0.8397 (t0) cc_final: 0.7885 (t70) REVERT: A 96 THR cc_start: 0.7967 (m) cc_final: 0.7586 (m) REVERT: A 100 ASP cc_start: 0.8467 (t0) cc_final: 0.7973 (t70) REVERT: H 96 THR cc_start: 0.7947 (m) cc_final: 0.7528 (m) REVERT: H 100 ASP cc_start: 0.8460 (t0) cc_final: 0.7934 (t70) REVERT: J 29 MET cc_start: 0.8371 (tpp) cc_final: 0.8016 (tpt) REVERT: J 47 LYS cc_start: 0.8982 (mttt) cc_final: 0.8735 (mmtm) REVERT: J 52 LYS cc_start: 0.8326 (mmtm) cc_final: 0.7982 (ttmt) REVERT: J 65 GLN cc_start: 0.7839 (mt0) cc_final: 0.7611 (mp10) REVERT: J 100 ASP cc_start: 0.8567 (t0) cc_final: 0.8199 (t70) REVERT: J 107 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7621 (mt-10) REVERT: B 19 GLU cc_start: 0.8688 (mt-10) cc_final: 0.8292 (mt-10) REVERT: B 20 VAL cc_start: 0.9192 (m) cc_final: 0.8968 (p) REVERT: B 158 SER cc_start: 0.9016 (m) cc_final: 0.8636 (p) REVERT: B 177 GLU cc_start: 0.7867 (mt-10) cc_final: 0.6945 (mt-10) REVERT: B 473 ASN cc_start: 0.9032 (t0) cc_final: 0.8641 (t0) REVERT: B 664 PHE cc_start: 0.5684 (m-10) cc_final: 0.5178 (m-80) REVERT: B 938 HIS cc_start: 0.7166 (m-70) cc_final: 0.6946 (t-90) REVERT: B 961 MET cc_start: 0.2233 (mmp) cc_final: 0.0959 (mmp) REVERT: B 1181 GLU cc_start: 0.6932 (tp30) cc_final: 0.6698 (pp20) REVERT: B 1636 MET cc_start: 0.8394 (ptm) cc_final: 0.8124 (ppp) REVERT: B 1652 GLU cc_start: 0.8381 (mm-30) cc_final: 0.7776 (tp30) REVERT: B 1655 GLU cc_start: 0.8074 (tp30) cc_final: 0.7560 (tt0) REVERT: B 1667 LEU cc_start: 0.8938 (tt) cc_final: 0.8396 (mt) REVERT: B 1713 ASP cc_start: 0.8082 (t70) cc_final: 0.7793 (t70) REVERT: B 1939 MET cc_start: 0.8799 (ttm) cc_final: 0.8517 (ttm) REVERT: B 2010 LEU cc_start: 0.8832 (tm) cc_final: 0.8627 (tt) REVERT: B 2104 ARG cc_start: 0.8467 (ptm160) cc_final: 0.8170 (tmm-80) REVERT: B 2110 TYR cc_start: 0.7723 (t80) cc_final: 0.7463 (t80) REVERT: B 2120 MET cc_start: 0.8879 (mtp) cc_final: 0.8608 (mtm) REVERT: B 2140 ARG cc_start: 0.8724 (mtm-85) cc_final: 0.8251 (mtp-110) REVERT: B 2166 LEU cc_start: 0.8807 (tt) cc_final: 0.8539 (tt) REVERT: B 2198 MET cc_start: 0.8889 (mmp) cc_final: 0.8618 (tpp) REVERT: B 2228 MET cc_start: 0.8316 (ttp) cc_final: 0.7905 (tmm) REVERT: B 2355 ARG cc_start: 0.8568 (mtm180) cc_final: 0.8118 (ttm110) REVERT: B 2435 ARG cc_start: 0.8104 (mtt-85) cc_final: 0.7875 (tpt170) REVERT: B 2442 LEU cc_start: 0.7739 (mt) cc_final: 0.7391 (mt) REVERT: B 2886 TRP cc_start: 0.6914 (t60) cc_final: 0.6685 (t60) REVERT: B 3751 VAL cc_start: 0.8429 (t) cc_final: 0.8201 (p) REVERT: B 3758 MET cc_start: 0.7002 (mmp) cc_final: 0.6778 (tmm) REVERT: B 3759 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8183 (tp30) REVERT: B 3805 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8638 (pp) REVERT: B 3815 LYS cc_start: 0.9164 (mttt) cc_final: 0.8824 (mttp) REVERT: B 3921 ASP cc_start: 0.8236 (t70) cc_final: 0.8010 (t0) REVERT: B 3955 MET cc_start: 0.8390 (ttm) cc_final: 0.6921 (ttm) REVERT: B 4018 ASP cc_start: 0.8223 (m-30) cc_final: 0.7843 (t0) REVERT: B 4022 ASP cc_start: 0.8210 (m-30) cc_final: 0.7998 (m-30) REVERT: B 4053 SER cc_start: 0.9227 (m) cc_final: 0.8999 (p) REVERT: B 4219 PHE cc_start: 0.9214 (t80) cc_final: 0.8914 (t80) REVERT: B 4231 MET cc_start: 0.8606 (mmt) cc_final: 0.8307 (mmt) REVERT: B 4233 LEU cc_start: 0.9197 (pp) cc_final: 0.8953 (pp) REVERT: B 4631 PHE cc_start: 0.7549 (t80) cc_final: 0.7000 (t80) REVERT: B 4674 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8275 (mm-30) REVERT: B 4731 ILE cc_start: 0.9376 (pt) cc_final: 0.9082 (mp) REVERT: B 4775 TYR cc_start: 0.8916 (t80) cc_final: 0.8410 (t80) REVERT: B 4814 LEU cc_start: 0.9554 (tt) cc_final: 0.9280 (tp) REVERT: B 4836 GLN cc_start: 0.9054 (mm-40) cc_final: 0.8280 (mp10) REVERT: B 4981 GLU cc_start: 0.8596 (mm-30) cc_final: 0.8196 (mm-30) REVERT: B 4993 MET cc_start: 0.8247 (mtp) cc_final: 0.8015 (mtp) REVERT: B 5013 MET cc_start: 0.8339 (mtt) cc_final: 0.8044 (mtt) REVERT: E 19 GLU cc_start: 0.8678 (mt-10) cc_final: 0.8300 (mt-10) REVERT: E 158 SER cc_start: 0.9033 (m) cc_final: 0.8740 (p) REVERT: E 177 GLU cc_start: 0.7839 (mt-10) cc_final: 0.6919 (mt-10) REVERT: E 473 ASN cc_start: 0.8961 (t0) cc_final: 0.8535 (t0) REVERT: E 664 PHE cc_start: 0.5736 (m-10) cc_final: 0.5258 (m-80) REVERT: E 746 CYS cc_start: 0.8399 (m) cc_final: 0.8173 (m) REVERT: E 961 MET cc_start: 0.1916 (mmp) cc_final: 0.0611 (mmp) REVERT: E 1170 MET cc_start: 0.8871 (mmp) cc_final: 0.8670 (mmm) REVERT: E 1181 GLU cc_start: 0.6908 (tp30) cc_final: 0.6691 (pp20) REVERT: E 1636 MET cc_start: 0.8375 (ptm) cc_final: 0.7869 (ppp) REVERT: E 1652 GLU cc_start: 0.8393 (mm-30) cc_final: 0.7738 (tp30) REVERT: E 1655 GLU cc_start: 0.8076 (tp30) cc_final: 0.7397 (tt0) REVERT: E 1667 LEU cc_start: 0.8949 (tt) cc_final: 0.8471 (mt) REVERT: E 1694 LEU cc_start: 0.8723 (mp) cc_final: 0.8521 (mm) REVERT: E 1713 ASP cc_start: 0.8077 (t70) cc_final: 0.7786 (t70) REVERT: E 1939 MET cc_start: 0.8803 (ttm) cc_final: 0.8524 (ttm) REVERT: E 2010 LEU cc_start: 0.8751 (tm) cc_final: 0.8548 (tt) REVERT: E 2110 TYR cc_start: 0.7729 (t80) cc_final: 0.7466 (t80) REVERT: E 2120 MET cc_start: 0.8871 (mtp) cc_final: 0.8616 (mtm) REVERT: E 2140 ARG cc_start: 0.8673 (mtm-85) cc_final: 0.8220 (mtp-110) REVERT: E 2166 LEU cc_start: 0.8834 (tt) cc_final: 0.8576 (tt) REVERT: E 2198 MET cc_start: 0.8877 (mmp) cc_final: 0.8604 (tpp) REVERT: E 2228 MET cc_start: 0.8393 (ttp) cc_final: 0.7962 (tmm) REVERT: E 2355 ARG cc_start: 0.8530 (mtm180) cc_final: 0.8240 (ttm110) REVERT: E 2435 ARG cc_start: 0.8121 (mtt-85) cc_final: 0.7848 (tpt170) REVERT: E 2886 TRP cc_start: 0.7003 (t60) cc_final: 0.6716 (t60) REVERT: E 3751 VAL cc_start: 0.8488 (t) cc_final: 0.8234 (p) REVERT: E 3759 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8276 (tp30) REVERT: E 3803 SER cc_start: 0.9327 (m) cc_final: 0.9105 (t) REVERT: E 3805 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8692 (pp) REVERT: E 3815 LYS cc_start: 0.9163 (mttt) cc_final: 0.8828 (mttp) REVERT: E 3921 ASP cc_start: 0.8288 (t70) cc_final: 0.7975 (t0) REVERT: E 4053 SER cc_start: 0.9230 (m) cc_final: 0.9029 (p) REVERT: E 4219 PHE cc_start: 0.9166 (t80) cc_final: 0.8876 (t80) REVERT: E 4231 MET cc_start: 0.8582 (mmt) cc_final: 0.8300 (mmt) REVERT: E 4233 LEU cc_start: 0.9204 (pp) cc_final: 0.8955 (pp) REVERT: E 4581 LYS cc_start: 0.8726 (tttt) cc_final: 0.8487 (tptp) REVERT: E 4631 PHE cc_start: 0.7520 (t80) cc_final: 0.6895 (t80) REVERT: E 4731 ILE cc_start: 0.9378 (pt) cc_final: 0.9074 (mp) REVERT: E 4775 TYR cc_start: 0.8933 (t80) cc_final: 0.8377 (t80) REVERT: E 4814 LEU cc_start: 0.9541 (tt) cc_final: 0.9272 (tp) REVERT: E 4836 GLN cc_start: 0.8999 (mm-40) cc_final: 0.8195 (mp10) REVERT: E 4888 TYR cc_start: 0.7640 (t80) cc_final: 0.7153 (t80) REVERT: E 4981 GLU cc_start: 0.8632 (mm-30) cc_final: 0.8383 (mm-30) REVERT: E 5013 MET cc_start: 0.8321 (mtt) cc_final: 0.8071 (mtt) REVERT: I 19 GLU cc_start: 0.8691 (mt-10) cc_final: 0.8296 (mt-10) REVERT: I 20 VAL cc_start: 0.9175 (m) cc_final: 0.8961 (p) REVERT: I 100 THR cc_start: 0.9191 (m) cc_final: 0.8942 (t) REVERT: I 158 SER cc_start: 0.9037 (m) cc_final: 0.8672 (p) REVERT: I 179 TYR cc_start: 0.7412 (m-80) cc_final: 0.5308 (m-10) REVERT: I 473 ASN cc_start: 0.8962 (t0) cc_final: 0.8536 (t0) REVERT: I 598 LYS cc_start: 0.9457 (mttt) cc_final: 0.9252 (mppt) REVERT: I 664 PHE cc_start: 0.5504 (m-10) cc_final: 0.5028 (m-80) REVERT: I 938 HIS cc_start: 0.7214 (m-70) cc_final: 0.6983 (t-90) REVERT: I 961 MET cc_start: 0.2046 (mmp) cc_final: 0.1053 (mmp) REVERT: I 1170 MET cc_start: 0.8787 (mmp) cc_final: 0.8520 (mmm) REVERT: I 1181 GLU cc_start: 0.6922 (tp30) cc_final: 0.6651 (pp20) REVERT: I 1636 MET cc_start: 0.8495 (ptm) cc_final: 0.8120 (ppp) REVERT: I 1649 ASP cc_start: 0.8346 (t0) cc_final: 0.8130 (t0) REVERT: I 1652 GLU cc_start: 0.8428 (mm-30) cc_final: 0.7801 (tp30) REVERT: I 1655 GLU cc_start: 0.8080 (tp30) cc_final: 0.7523 (tt0) REVERT: I 1667 LEU cc_start: 0.8933 (tt) cc_final: 0.8468 (mt) REVERT: I 1713 ASP cc_start: 0.8112 (t70) cc_final: 0.7795 (t70) REVERT: I 1939 MET cc_start: 0.8776 (ttm) cc_final: 0.8500 (ttm) REVERT: I 2120 MET cc_start: 0.8870 (mtp) cc_final: 0.8613 (mtm) REVERT: I 2140 ARG cc_start: 0.8778 (mtm-85) cc_final: 0.8283 (mtp-110) REVERT: I 2166 LEU cc_start: 0.8768 (tt) cc_final: 0.8495 (tt) REVERT: I 2197 LEU cc_start: 0.9372 (tp) cc_final: 0.9027 (pp) REVERT: I 2228 MET cc_start: 0.8327 (ttp) cc_final: 0.7889 (tmm) REVERT: I 2355 ARG cc_start: 0.8551 (mtm180) cc_final: 0.8142 (ttm110) REVERT: I 2435 ARG cc_start: 0.8081 (mtt-85) cc_final: 0.7879 (tpt170) REVERT: I 2442 LEU cc_start: 0.7723 (mt) cc_final: 0.7371 (mt) REVERT: I 2886 TRP cc_start: 0.6819 (t60) cc_final: 0.6602 (t60) REVERT: I 3759 GLU cc_start: 0.8698 (mt-10) cc_final: 0.8183 (tp30) REVERT: I 3762 ARG cc_start: 0.8483 (mtm180) cc_final: 0.7446 (mtp-110) REVERT: I 3805 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8700 (pp) REVERT: I 3815 LYS cc_start: 0.9247 (mttt) cc_final: 0.8860 (mttp) REVERT: I 3921 ASP cc_start: 0.8269 (t70) cc_final: 0.8034 (t0) REVERT: I 4018 ASP cc_start: 0.8211 (m-30) cc_final: 0.7797 (t0) REVERT: I 4022 ASP cc_start: 0.8252 (m-30) cc_final: 0.8044 (m-30) REVERT: I 4053 SER cc_start: 0.9259 (m) cc_final: 0.9033 (p) REVERT: I 4219 PHE cc_start: 0.9223 (t80) cc_final: 0.8923 (t80) REVERT: I 4231 MET cc_start: 0.8630 (mmt) cc_final: 0.8319 (mmt) REVERT: I 4233 LEU cc_start: 0.9193 (pp) cc_final: 0.8945 (pp) REVERT: I 4631 PHE cc_start: 0.7563 (t80) cc_final: 0.7108 (t80) REVERT: I 4731 ILE cc_start: 0.9375 (pt) cc_final: 0.9093 (mp) REVERT: I 4775 TYR cc_start: 0.8913 (t80) cc_final: 0.8282 (t80) REVERT: I 4814 LEU cc_start: 0.9574 (tt) cc_final: 0.9311 (tp) REVERT: I 4836 GLN cc_start: 0.9070 (mm-40) cc_final: 0.8252 (mp10) REVERT: I 4981 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8206 (mm-30) REVERT: I 4993 MET cc_start: 0.8249 (mtp) cc_final: 0.8032 (mtp) REVERT: I 5013 MET cc_start: 0.8350 (mtt) cc_final: 0.8075 (mtt) REVERT: G 19 GLU cc_start: 0.8673 (mt-10) cc_final: 0.8268 (mt-10) REVERT: G 20 VAL cc_start: 0.9184 (m) cc_final: 0.8959 (p) REVERT: G 158 SER cc_start: 0.9008 (m) cc_final: 0.8656 (p) REVERT: G 473 ASN cc_start: 0.8964 (t0) cc_final: 0.8537 (t0) REVERT: G 664 PHE cc_start: 0.5617 (m-10) cc_final: 0.5163 (m-80) REVERT: G 961 MET cc_start: 0.1953 (mmp) cc_final: 0.0670 (mmp) REVERT: G 1139 PHE cc_start: 0.8545 (t80) cc_final: 0.8026 (t80) REVERT: G 1181 GLU cc_start: 0.6872 (tp30) cc_final: 0.6667 (pp20) REVERT: G 1202 LEU cc_start: 0.9069 (tp) cc_final: 0.8775 (tt) REVERT: G 1636 MET cc_start: 0.8401 (ptm) cc_final: 0.7780 (ppp) REVERT: G 1652 GLU cc_start: 0.8410 (mm-30) cc_final: 0.7803 (tp30) REVERT: G 1655 GLU cc_start: 0.8090 (tp30) cc_final: 0.7551 (tt0) REVERT: G 1667 LEU cc_start: 0.8929 (tt) cc_final: 0.8420 (mt) REVERT: G 1713 ASP cc_start: 0.8092 (t70) cc_final: 0.7829 (t70) REVERT: G 1939 MET cc_start: 0.8801 (ttm) cc_final: 0.8521 (ttm) REVERT: G 2010 LEU cc_start: 0.8817 (tm) cc_final: 0.8617 (tt) REVERT: G 2110 TYR cc_start: 0.7742 (t80) cc_final: 0.7464 (t80) REVERT: G 2120 MET cc_start: 0.8859 (mtp) cc_final: 0.8598 (mtm) REVERT: G 2140 ARG cc_start: 0.8747 (mtm-85) cc_final: 0.8280 (mtp-110) REVERT: G 2166 LEU cc_start: 0.8793 (tt) cc_final: 0.8517 (tt) REVERT: G 2198 MET cc_start: 0.8877 (mmp) cc_final: 0.8608 (tpp) REVERT: G 2228 MET cc_start: 0.8400 (ttp) cc_final: 0.7945 (tmm) REVERT: G 2355 ARG cc_start: 0.8585 (mtm180) cc_final: 0.8292 (ttm110) REVERT: G 2435 ARG cc_start: 0.8101 (mtt-85) cc_final: 0.7869 (tpt170) REVERT: G 2886 TRP cc_start: 0.6927 (t60) cc_final: 0.6654 (t60) REVERT: G 3758 MET cc_start: 0.6975 (mmp) cc_final: 0.6707 (tmm) REVERT: G 3759 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8178 (tp30) REVERT: G 3762 ARG cc_start: 0.8504 (mtm180) cc_final: 0.7347 (mtp-110) REVERT: G 3803 SER cc_start: 0.9324 (m) cc_final: 0.9118 (t) REVERT: G 3805 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8675 (pp) REVERT: G 3815 LYS cc_start: 0.9157 (mttt) cc_final: 0.8819 (mttp) REVERT: G 3921 ASP cc_start: 0.8257 (t70) cc_final: 0.7991 (t0) REVERT: G 4018 ASP cc_start: 0.8232 (m-30) cc_final: 0.7780 (t0) REVERT: G 4022 ASP cc_start: 0.8219 (m-30) cc_final: 0.7996 (m-30) REVERT: G 4053 SER cc_start: 0.9239 (m) cc_final: 0.9012 (p) REVERT: G 4219 PHE cc_start: 0.9215 (t80) cc_final: 0.8914 (t80) REVERT: G 4231 MET cc_start: 0.8601 (mmt) cc_final: 0.8302 (mmt) REVERT: G 4233 LEU cc_start: 0.9180 (pp) cc_final: 0.8911 (pp) REVERT: G 4581 LYS cc_start: 0.8789 (tttt) cc_final: 0.8588 (tptp) REVERT: G 4631 PHE cc_start: 0.7497 (t80) cc_final: 0.7033 (t80) REVERT: G 4731 ILE cc_start: 0.9390 (pt) cc_final: 0.9089 (mp) REVERT: G 4775 TYR cc_start: 0.8929 (t80) cc_final: 0.8294 (t80) REVERT: G 4814 LEU cc_start: 0.9562 (tt) cc_final: 0.9306 (tp) REVERT: G 4836 GLN cc_start: 0.9046 (mm-40) cc_final: 0.8234 (mp10) REVERT: G 4888 TYR cc_start: 0.7646 (t80) cc_final: 0.6987 (t80) REVERT: G 4981 GLU cc_start: 0.8558 (mm-30) cc_final: 0.8159 (mm-30) REVERT: G 4993 MET cc_start: 0.8265 (mtp) cc_final: 0.8044 (mtp) REVERT: G 5013 MET cc_start: 0.8344 (mtt) cc_final: 0.8077 (mtt) outliers start: 51 outliers final: 12 residues processed: 2692 average time/residue: 1.0112 time to fit residues: 4661.6436 Evaluate side-chains 1404 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 1388 time to evaluate : 9.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 4081 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 8.9990 chunk 30 optimal weight: 20.0000 chunk 16 optimal weight: 9.9990 chunk 10 optimal weight: 10.0000 chunk 20 optimal weight: 20.0000 chunk 31 optimal weight: 30.0000 chunk 12 optimal weight: 20.0000 chunk 19 optimal weight: 7.9990 chunk 23 optimal weight: 10.0000 chunk 36 optimal weight: 6.9990 chunk 11 optimal weight: 40.0000 overall best weight: 8.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 53 GLN ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 53 GLN B 57 ASN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 113 HIS ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 379 HIS B 383 HIS ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 412 ASN B 460 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 582 HIS ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 797 HIS B 949 ASN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1598 GLN B1663 HIS ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1691 GLN B1693 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1775 HIS B1972 ASN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2161 GLN ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2933 ASN B3771 HIS ** B3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3946 GLN ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4094 GLN B4120 ASN B4223 ASN B4553 ASN B4806 ASN ** B4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4886 HIS E 57 ASN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 379 HIS E 383 HIS ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 412 ASN E 460 GLN ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 582 HIS ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 797 HIS E 949 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1598 GLN E1663 HIS E1691 GLN E1693 GLN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1775 HIS E1972 ASN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2161 GLN ** E2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2933 ASN E3771 HIS ** E3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3982 HIS E4120 ASN E4223 ASN E4553 ASN E4558 ASN E4691 GLN E4806 ASN ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4886 HIS I 57 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 379 HIS I 383 HIS ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 412 ASN I 460 GLN ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 582 HIS ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 797 HIS I 949 ASN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1598 GLN I1663 HIS I1691 GLN I1693 GLN ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1775 HIS I1928 GLN I1972 ASN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2161 GLN ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2933 ASN I3771 HIS ** I3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4120 ASN I4223 ASN I4553 ASN I4806 ASN ** I4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I4886 HIS G 57 ASN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 HIS ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 379 HIS G 383 HIS ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 412 ASN G 460 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 582 HIS ** G 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 797 HIS G 949 ASN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1598 GLN G1663 HIS G1691 GLN G1693 GLN ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1760 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1775 HIS G1972 ASN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2161 GLN ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2884 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2933 ASN G3771 HIS ** G3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4094 GLN G4120 ASN G4223 ASN G4553 ASN G4691 GLN G4806 ASN ** G4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G4886 HIS Total number of N/Q/H flips: 102 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7770 moved from start: 0.3183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.118 123012 Z= 0.544 Angle : 0.952 12.955 167720 Z= 0.486 Chirality : 0.048 0.248 19600 Planarity : 0.007 0.107 22092 Dihedral : 6.521 51.968 18084 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 14.32 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.73 % Favored : 88.11 % Rotamer: Outliers : 4.15 % Allowed : 9.37 % Favored : 86.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.31 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.79 (0.06), residues: 13356 helix: -2.02 (0.06), residues: 5724 sheet: -1.92 (0.16), residues: 1088 loop : -3.11 (0.07), residues: 6544 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP G 269 HIS 0.016 0.002 HIS E4156 PHE 0.038 0.003 PHE I4631 TYR 0.038 0.003 TYR I1712 ARG 0.013 0.001 ARG E4188 *********************** 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 1687 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 1259 time to evaluate : 10.383 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: F 100 ASP cc_start: 0.8459 (t0) cc_final: 0.8090 (t70) REVERT: A 50 ILE cc_start: 0.8229 (OUTLIER) cc_final: 0.7731 (tp) REVERT: A 100 ASP cc_start: 0.8447 (t0) cc_final: 0.8063 (t70) REVERT: H 100 ASP cc_start: 0.8405 (t0) cc_final: 0.8029 (t70) REVERT: J 17 LYS cc_start: 0.8658 (OUTLIER) cc_final: 0.8431 (pttm) REVERT: J 29 MET cc_start: 0.8388 (tpp) cc_final: 0.8110 (tpt) REVERT: J 54 GLU cc_start: 0.7442 (OUTLIER) cc_final: 0.6914 (pm20) REVERT: J 65 GLN cc_start: 0.7973 (mt0) cc_final: 0.7695 (mp10) REVERT: J 97 LEU cc_start: 0.8989 (mm) cc_final: 0.8727 (mm) REVERT: J 100 ASP cc_start: 0.8642 (t0) cc_final: 0.8356 (t0) REVERT: J 107 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7639 (mt-10) REVERT: B 37 LEU cc_start: 0.8695 (OUTLIER) cc_final: 0.8222 (mp) REVERT: B 177 GLU cc_start: 0.7581 (mt-10) cc_final: 0.6772 (mt-10) REVERT: B 192 ASP cc_start: 0.8683 (p0) cc_final: 0.8189 (p0) REVERT: B 392 ARG cc_start: 0.7567 (ttt90) cc_final: 0.7344 (ttt90) REVERT: B 473 ASN cc_start: 0.9081 (t0) cc_final: 0.8788 (t0) REVERT: B 664 PHE cc_start: 0.5961 (m-10) cc_final: 0.5298 (m-80) REVERT: B 675 LEU cc_start: 0.8194 (tp) cc_final: 0.7748 (tt) REVERT: B 961 MET cc_start: 0.1167 (mmp) cc_final: 0.0791 (mmp) REVERT: B 1255 TYR cc_start: 0.8264 (m-10) cc_final: 0.8021 (m-10) REVERT: B 1608 MET cc_start: 0.9095 (ttm) cc_final: 0.8860 (mtp) REVERT: B 1636 MET cc_start: 0.8577 (ptm) cc_final: 0.8189 (ppp) REVERT: B 1730 MET cc_start: 0.8105 (mmt) cc_final: 0.7569 (mmt) REVERT: B 1837 GLN cc_start: 0.8483 (tt0) cc_final: 0.8057 (tp40) REVERT: B 1840 PRO cc_start: 0.8356 (OUTLIER) cc_final: 0.8146 (Cg_endo) REVERT: B 1860 LYS cc_start: 0.9473 (ttmt) cc_final: 0.9263 (mtmt) REVERT: B 1939 MET cc_start: 0.8816 (ttm) cc_final: 0.8602 (ttm) REVERT: B 2140 ARG cc_start: 0.8838 (mtm-85) cc_final: 0.8261 (mtm-85) REVERT: B 2198 MET cc_start: 0.8901 (mmp) cc_final: 0.8038 (mmp) REVERT: B 2228 MET cc_start: 0.8479 (ttp) cc_final: 0.8189 (tmm) REVERT: B 3787 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8652 (ptpp) REVERT: B 3805 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8808 (pp) REVERT: B 3815 LYS cc_start: 0.9032 (mttt) cc_final: 0.8795 (mtpp) REVERT: B 3850 GLN cc_start: 0.8628 (pt0) cc_final: 0.8419 (tt0) REVERT: B 4053 SER cc_start: 0.9429 (m) cc_final: 0.9221 (p) REVERT: B 4187 SER cc_start: 0.8983 (p) cc_final: 0.8757 (t) REVERT: B 4197 ILE cc_start: 0.9299 (mt) cc_final: 0.9076 (mp) REVERT: B 4638 TYR cc_start: 0.6730 (OUTLIER) cc_final: 0.6102 (m-80) REVERT: B 4731 ILE cc_start: 0.9449 (pt) cc_final: 0.9244 (mp) REVERT: B 4796 MET cc_start: 0.9097 (tpp) cc_final: 0.8718 (tpp) REVERT: B 4814 LEU cc_start: 0.9598 (tt) cc_final: 0.9309 (tp) REVERT: B 4818 MET cc_start: 0.7772 (ppp) cc_final: 0.7567 (ppp) REVERT: B 4874 MET cc_start: 0.7228 (mmm) cc_final: 0.6984 (mmm) REVERT: B 4954 MET cc_start: 0.8853 (mmm) cc_final: 0.8625 (mmm) REVERT: B 5013 MET cc_start: 0.8415 (mtt) cc_final: 0.8174 (mtt) REVERT: E 37 LEU cc_start: 0.8762 (OUTLIER) cc_final: 0.8323 (mp) REVERT: E 192 ASP cc_start: 0.8701 (p0) cc_final: 0.8211 (p0) REVERT: E 445 LEU cc_start: 0.9564 (OUTLIER) cc_final: 0.9359 (mm) REVERT: E 473 ASN cc_start: 0.9061 (t0) cc_final: 0.8791 (t0) REVERT: E 664 PHE cc_start: 0.5959 (m-10) cc_final: 0.5311 (m-80) REVERT: E 675 LEU cc_start: 0.8242 (tp) cc_final: 0.7794 (tt) REVERT: E 961 MET cc_start: 0.0859 (mmp) cc_final: 0.0520 (mmp) REVERT: E 1255 TYR cc_start: 0.8283 (m-10) cc_final: 0.8047 (m-10) REVERT: E 1608 MET cc_start: 0.9086 (ttm) cc_final: 0.8854 (mtp) REVERT: E 1652 GLU cc_start: 0.8375 (mm-30) cc_final: 0.7920 (tp30) REVERT: E 1730 MET cc_start: 0.8112 (mmt) cc_final: 0.7600 (mmt) REVERT: E 1837 GLN cc_start: 0.8447 (tt0) cc_final: 0.8050 (tp40) REVERT: E 1840 PRO cc_start: 0.8411 (OUTLIER) cc_final: 0.8177 (Cg_endo) REVERT: E 1860 LYS cc_start: 0.9451 (ttmt) cc_final: 0.9245 (mtmt) REVERT: E 1939 MET cc_start: 0.8866 (ttm) cc_final: 0.8649 (ttm) REVERT: E 2140 ARG cc_start: 0.8779 (mtm-85) cc_final: 0.8248 (mtm-85) REVERT: E 2198 MET cc_start: 0.8913 (mmp) cc_final: 0.8157 (mmp) REVERT: E 2228 MET cc_start: 0.8512 (ttp) cc_final: 0.8159 (tmm) REVERT: E 2355 ARG cc_start: 0.8708 (mtm180) cc_final: 0.8385 (ttm110) REVERT: E 3787 LYS cc_start: 0.8931 (OUTLIER) cc_final: 0.8609 (ptpp) REVERT: E 3805 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8826 (pp) REVERT: E 3815 LYS cc_start: 0.9044 (mttt) cc_final: 0.8805 (mtpp) REVERT: E 4014 LYS cc_start: 0.9087 (OUTLIER) cc_final: 0.8813 (mppt) REVERT: E 4018 ASP cc_start: 0.8753 (m-30) cc_final: 0.8149 (t0) REVERT: E 4187 SER cc_start: 0.8968 (p) cc_final: 0.8740 (t) REVERT: E 4197 ILE cc_start: 0.9318 (mt) cc_final: 0.9072 (mp) REVERT: E 4631 PHE cc_start: 0.7734 (t80) cc_final: 0.7494 (t80) REVERT: E 4731 ILE cc_start: 0.9463 (pt) cc_final: 0.9235 (mp) REVERT: E 4796 MET cc_start: 0.9085 (tpp) cc_final: 0.8688 (tpp) REVERT: E 4814 LEU cc_start: 0.9579 (tt) cc_final: 0.9299 (tp) REVERT: E 4818 MET cc_start: 0.7839 (ppp) cc_final: 0.7611 (ppp) REVERT: E 4868 ASP cc_start: 0.7603 (t70) cc_final: 0.7401 (m-30) REVERT: E 4954 MET cc_start: 0.8811 (mmm) cc_final: 0.8580 (mmm) REVERT: E 5013 MET cc_start: 0.8414 (mtt) cc_final: 0.8183 (mtt) REVERT: I 37 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8143 (mp) REVERT: I 179 TYR cc_start: 0.7528 (m-80) cc_final: 0.7050 (m-10) REVERT: I 192 ASP cc_start: 0.8671 (p0) cc_final: 0.8210 (p0) REVERT: I 413 GLN cc_start: 0.8071 (OUTLIER) cc_final: 0.7782 (tm-30) REVERT: I 473 ASN cc_start: 0.9054 (t0) cc_final: 0.8802 (t0) REVERT: I 664 PHE cc_start: 0.6130 (m-10) cc_final: 0.5383 (m-80) REVERT: I 961 MET cc_start: 0.1310 (mmp) cc_final: 0.1026 (mmp) REVERT: I 1181 GLU cc_start: 0.7019 (tp30) cc_final: 0.6751 (pp20) REVERT: I 1255 TYR cc_start: 0.8222 (m-10) cc_final: 0.7938 (m-10) REVERT: I 1608 MET cc_start: 0.9065 (ttm) cc_final: 0.8797 (mtp) REVERT: I 1636 MET cc_start: 0.8528 (ptm) cc_final: 0.8155 (ppp) REVERT: I 1652 GLU cc_start: 0.8369 (mm-30) cc_final: 0.8121 (tp30) REVERT: I 1713 ASP cc_start: 0.8366 (t70) cc_final: 0.7988 (t0) REVERT: I 1730 MET cc_start: 0.8092 (mmt) cc_final: 0.7585 (mmt) REVERT: I 1860 LYS cc_start: 0.9492 (ttmt) cc_final: 0.9284 (mtmt) REVERT: I 1939 MET cc_start: 0.8877 (ttm) cc_final: 0.8635 (ttm) REVERT: I 2140 ARG cc_start: 0.8839 (mtm-85) cc_final: 0.8261 (mtm-85) REVERT: I 2178 MET cc_start: 0.8291 (tmm) cc_final: 0.8034 (tmm) REVERT: I 2198 MET cc_start: 0.8784 (tpp) cc_final: 0.7722 (tpp) REVERT: I 2228 MET cc_start: 0.8474 (ttp) cc_final: 0.8159 (tmm) REVERT: I 3787 LYS cc_start: 0.8927 (OUTLIER) cc_final: 0.8638 (ptpp) REVERT: I 3805 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.8843 (pp) REVERT: I 3815 LYS cc_start: 0.9038 (mttt) cc_final: 0.8799 (mtpp) REVERT: I 4187 SER cc_start: 0.8970 (p) cc_final: 0.8752 (t) REVERT: I 4197 ILE cc_start: 0.9285 (mt) cc_final: 0.9063 (mp) REVERT: I 4631 PHE cc_start: 0.7391 (t80) cc_final: 0.6873 (t80) REVERT: I 4638 TYR cc_start: 0.6531 (OUTLIER) cc_final: 0.6067 (m-80) REVERT: I 4796 MET cc_start: 0.9093 (tpp) cc_final: 0.8712 (tpp) REVERT: I 4814 LEU cc_start: 0.9602 (tt) cc_final: 0.9324 (tp) REVERT: I 4874 MET cc_start: 0.7218 (mmm) cc_final: 0.6971 (mmm) REVERT: I 4954 MET cc_start: 0.8840 (mmm) cc_final: 0.8611 (mmm) REVERT: I 5013 MET cc_start: 0.8434 (mtt) cc_final: 0.8205 (mtt) REVERT: G 37 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8202 (mp) REVERT: G 192 ASP cc_start: 0.8660 (p0) cc_final: 0.8162 (p0) REVERT: G 473 ASN cc_start: 0.9071 (t0) cc_final: 0.8776 (t0) REVERT: G 664 PHE cc_start: 0.6149 (m-10) cc_final: 0.5444 (m-80) REVERT: G 961 MET cc_start: 0.1027 (mmp) cc_final: 0.0670 (mmp) REVERT: G 1139 PHE cc_start: 0.8579 (t80) cc_final: 0.7913 (t80) REVERT: G 1181 GLU cc_start: 0.7011 (tp30) cc_final: 0.6767 (pp20) REVERT: G 1255 TYR cc_start: 0.8235 (m-10) cc_final: 0.7980 (m-10) REVERT: G 1608 MET cc_start: 0.9085 (ttm) cc_final: 0.8852 (mtp) REVERT: G 1652 GLU cc_start: 0.8376 (mm-30) cc_final: 0.8141 (tp30) REVERT: G 1713 ASP cc_start: 0.8375 (t70) cc_final: 0.7998 (t0) REVERT: G 1730 MET cc_start: 0.8098 (mmt) cc_final: 0.7604 (mmt) REVERT: G 1939 MET cc_start: 0.8886 (ttm) cc_final: 0.8648 (ttm) REVERT: G 2140 ARG cc_start: 0.8843 (mtm-85) cc_final: 0.8259 (mtm-85) REVERT: G 2198 MET cc_start: 0.8910 (mmp) cc_final: 0.8028 (mmp) REVERT: G 2228 MET cc_start: 0.8428 (ttp) cc_final: 0.8179 (tmm) REVERT: G 2355 ARG cc_start: 0.8667 (mtm180) cc_final: 0.8381 (ttm110) REVERT: G 3787 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8648 (ptpp) REVERT: G 3805 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8841 (pp) REVERT: G 3815 LYS cc_start: 0.9044 (mttt) cc_final: 0.8803 (mtpp) REVERT: G 4053 SER cc_start: 0.9441 (m) cc_final: 0.9237 (p) REVERT: G 4188 ARG cc_start: 0.8460 (mpp-170) cc_final: 0.8257 (mpp-170) REVERT: G 4197 ILE cc_start: 0.9293 (mt) cc_final: 0.9066 (mp) REVERT: G 4631 PHE cc_start: 0.7692 (t80) cc_final: 0.7158 (t80) REVERT: G 4796 MET cc_start: 0.9097 (tpp) cc_final: 0.8727 (tpp) REVERT: G 4814 LEU cc_start: 0.9597 (tt) cc_final: 0.9271 (tp) REVERT: G 4818 MET cc_start: 0.7791 (ppp) cc_final: 0.7541 (ppp) REVERT: G 4874 MET cc_start: 0.7223 (mmm) cc_final: 0.7006 (mmm) REVERT: G 4954 MET cc_start: 0.8847 (mmm) cc_final: 0.8619 (mmm) REVERT: G 5013 MET cc_start: 0.8425 (mtt) cc_final: 0.8199 (mtt) outliers start: 428 outliers final: 251 residues processed: 1590 average time/residue: 0.9716 time to fit residues: 2719.7442 Evaluate side-chains 1300 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1027 time to evaluate : 9.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 32 ASN Chi-restraints excluded: chain F residue 43 ASN Chi-restraints excluded: chain F residue 50 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain A residue 43 ASN Chi-restraints excluded: chain A residue 44 LYS Chi-restraints excluded: chain A residue 50 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 50 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain J residue 17 LYS Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 43 ASN Chi-restraints excluded: chain J residue 54 GLU Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 309 THR Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 464 LYS Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 647 ASN Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 1120 LEU Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1707 LEU Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1840 PRO Chi-restraints excluded: chain B residue 1842 LEU Chi-restraints excluded: chain B residue 1843 LYS Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2210 VAL Chi-restraints excluded: chain B residue 2211 MET Chi-restraints excluded: chain B residue 2252 ASP Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3930 ILE Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4127 GLU Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4218 ILE Chi-restraints excluded: chain B residue 4223 ASN Chi-restraints excluded: chain B residue 4551 PHE Chi-restraints excluded: chain B residue 4638 TYR Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4690 GLU Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4873 ASP Chi-restraints excluded: chain B residue 4936 ILE Chi-restraints excluded: chain B residue 4938 ASP Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 4999 ASP Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 37 LEU Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 309 THR Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 397 GLU Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 445 LEU Chi-restraints excluded: chain E residue 464 LYS Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 647 ASN Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 1120 LEU Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1707 LEU Chi-restraints excluded: chain E residue 1840 PRO Chi-restraints excluded: chain E residue 1842 LEU Chi-restraints excluded: chain E residue 1843 LYS Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3930 ILE Chi-restraints excluded: chain E residue 4014 LYS Chi-restraints excluded: chain E residue 4127 GLU Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4223 ASN Chi-restraints excluded: chain E residue 4551 PHE Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4690 GLU Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4873 ASP Chi-restraints excluded: chain E residue 4880 MET Chi-restraints excluded: chain E residue 4936 ILE Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4969 ASP Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 4999 ASP Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 37 LEU Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 262 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 309 THR Chi-restraints excluded: chain I residue 397 GLU Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 413 GLN Chi-restraints excluded: chain I residue 443 LEU Chi-restraints excluded: chain I residue 464 LYS Chi-restraints excluded: chain I residue 548 VAL Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 647 ASN Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 1120 LEU Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1707 LEU Chi-restraints excluded: chain I residue 1842 LEU Chi-restraints excluded: chain I residue 1843 LYS Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2210 VAL Chi-restraints excluded: chain I residue 2211 MET Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3825 GLU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3930 ILE Chi-restraints excluded: chain I residue 4014 LYS Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4127 GLU Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4218 ILE Chi-restraints excluded: chain I residue 4223 ASN Chi-restraints excluded: chain I residue 4551 PHE Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4690 GLU Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4873 ASP Chi-restraints excluded: chain I residue 4936 ILE Chi-restraints excluded: chain I residue 4938 ASP Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4969 ASP Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 4999 ASP Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 37 LEU Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 309 THR Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 397 GLU Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 443 LEU Chi-restraints excluded: chain G residue 464 LYS Chi-restraints excluded: chain G residue 548 VAL Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 647 ASN Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 1120 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1707 LEU Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1842 LEU Chi-restraints excluded: chain G residue 1843 LYS Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2210 VAL Chi-restraints excluded: chain G residue 2211 MET Chi-restraints excluded: chain G residue 2252 ASP Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3930 ILE Chi-restraints excluded: chain G residue 4014 LYS Chi-restraints excluded: chain G residue 4028 LEU Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4127 GLU Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4218 ILE Chi-restraints excluded: chain G residue 4223 ASN Chi-restraints excluded: chain G residue 4551 PHE Chi-restraints excluded: chain G residue 4567 LEU Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4690 GLU Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4873 ASP Chi-restraints excluded: chain G residue 4936 ILE Chi-restraints excluded: chain G residue 4938 ASP Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 4999 ASP Chi-restraints excluded: chain G residue 5002 GLU 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: 8.9990 chunk 10 optimal weight: 20.0000 chunk 36 optimal weight: 5.9990 chunk 39 optimal weight: 0.9980 chunk 32 optimal weight: 10.0000 chunk 12 optimal weight: 10.0000 chunk 29 optimal weight: 9.9990 chunk 35 optimal weight: 7.9990 chunk 27 optimal weight: 5.9990 chunk 18 optimal weight: 3.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 53 GLN ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 53 GLN ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 413 GLN ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 879 HIS B 921 ASN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1760 HIS ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2161 GLN ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4223 ASN ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4691 GLN ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 413 GLN ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 877 ASN E 879 HIS E 921 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1760 HIS ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2161 GLN E2349 ASN ** E2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4094 GLN E4223 ASN ** E4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 879 HIS I 921 ASN I 923 GLN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1760 HIS ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4094 GLN I4223 ASN ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4691 GLN ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 413 GLN ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN G 879 HIS G 921 ASN G 923 GLN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1760 HIS ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2161 GLN ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3976 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4223 ASN ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.3610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.070 123012 Z= 0.323 Angle : 0.740 11.571 167720 Z= 0.374 Chirality : 0.042 0.231 19600 Planarity : 0.005 0.092 22092 Dihedral : 6.068 52.334 18083 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 12.00 Ramachandran Plot: Outliers : 0.18 % Allowed : 11.18 % Favored : 88.64 % Rotamer: Outliers : 3.94 % Allowed : 11.20 % Favored : 84.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.23 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.03 (0.07), residues: 13356 helix: -1.16 (0.06), residues: 5732 sheet: -1.63 (0.16), residues: 1180 loop : -2.94 (0.07), residues: 6444 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP B4794 HIS 0.016 0.001 HIS B 597 PHE 0.028 0.002 PHE I4631 TYR 0.036 0.002 TYR G1712 ARG 0.007 0.001 ARG I1271 *********************** 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 1505 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 1098 time to evaluate : 9.553 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 100 ASP cc_start: 0.8413 (t0) cc_final: 0.8028 (t70) REVERT: A 100 ASP cc_start: 0.8396 (t0) cc_final: 0.8063 (t70) REVERT: H 100 ASP cc_start: 0.8420 (t0) cc_final: 0.8091 (t70) REVERT: J 29 MET cc_start: 0.8315 (tpp) cc_final: 0.8028 (tpt) REVERT: J 32 ASN cc_start: 0.9129 (t0) cc_final: 0.8779 (t0) REVERT: J 65 GLN cc_start: 0.7935 (mt0) cc_final: 0.7524 (mp10) REVERT: J 100 ASP cc_start: 0.8567 (t0) cc_final: 0.8286 (t0) REVERT: B 445 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9258 (mm) REVERT: B 473 ASN cc_start: 0.8953 (t0) cc_final: 0.8699 (t0) REVERT: B 631 LEU cc_start: 0.8394 (OUTLIER) cc_final: 0.8187 (mm) REVERT: B 664 PHE cc_start: 0.5902 (m-10) cc_final: 0.5347 (m-10) REVERT: B 675 LEU cc_start: 0.8167 (tp) cc_final: 0.7648 (tt) REVERT: B 924 MET cc_start: 0.6378 (mmp) cc_final: 0.5730 (ptt) REVERT: B 961 MET cc_start: 0.1285 (mmp) cc_final: 0.1050 (mmp) REVERT: B 1100 MET cc_start: 0.6677 (mtm) cc_final: 0.6264 (mpp) REVERT: B 1115 LEU cc_start: 0.9259 (OUTLIER) cc_final: 0.8992 (tt) REVERT: B 1152 MET cc_start: 0.7866 (mmm) cc_final: 0.7612 (mmm) REVERT: B 1255 TYR cc_start: 0.8276 (m-10) cc_final: 0.8034 (m-10) REVERT: B 1271 ARG cc_start: 0.8043 (ttp-110) cc_final: 0.7397 (tpt170) REVERT: B 1608 MET cc_start: 0.9125 (ttm) cc_final: 0.8856 (mtp) REVERT: B 1730 MET cc_start: 0.8102 (mmt) cc_final: 0.7583 (mmt) REVERT: B 1837 GLN cc_start: 0.8413 (tt0) cc_final: 0.7932 (tp40) REVERT: B 1840 PRO cc_start: 0.8386 (OUTLIER) cc_final: 0.8169 (Cg_endo) REVERT: B 1860 LYS cc_start: 0.9490 (ttmt) cc_final: 0.9265 (mtmt) REVERT: B 1939 MET cc_start: 0.8844 (ttm) cc_final: 0.8580 (ttm) REVERT: B 2101 MET cc_start: 0.9017 (tpp) cc_final: 0.8740 (tmm) REVERT: B 2140 ARG cc_start: 0.8771 (mtm-85) cc_final: 0.8299 (mtp-110) REVERT: B 2198 MET cc_start: 0.8671 (mmp) cc_final: 0.7919 (mmp) REVERT: B 2228 MET cc_start: 0.8626 (ttp) cc_final: 0.8247 (tmm) REVERT: B 2423 MET cc_start: 0.8215 (ppp) cc_final: 0.7845 (tmm) REVERT: B 3703 LEU cc_start: 0.9534 (mt) cc_final: 0.9206 (mt) REVERT: B 3729 MET cc_start: 0.9228 (mtm) cc_final: 0.8714 (mtm) REVERT: B 3805 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8934 (pp) REVERT: B 3815 LYS cc_start: 0.9098 (mttt) cc_final: 0.8812 (mtpp) REVERT: B 4018 ASP cc_start: 0.8714 (m-30) cc_final: 0.8147 (t0) REVERT: B 4631 PHE cc_start: 0.7684 (t80) cc_final: 0.7450 (t80) REVERT: B 4717 ASP cc_start: 0.9214 (OUTLIER) cc_final: 0.8977 (m-30) REVERT: B 4731 ILE cc_start: 0.9435 (pt) cc_final: 0.9220 (mp) REVERT: B 4796 MET cc_start: 0.9056 (tpp) cc_final: 0.8651 (tpp) REVERT: B 4818 MET cc_start: 0.7930 (ppp) cc_final: 0.7697 (ppp) REVERT: B 4874 MET cc_start: 0.7299 (mmm) cc_final: 0.7050 (mmm) REVERT: B 4954 MET cc_start: 0.8887 (mmm) cc_final: 0.8627 (mmm) REVERT: B 5013 MET cc_start: 0.8404 (mtt) cc_final: 0.8136 (mtt) REVERT: E 445 LEU cc_start: 0.9453 (OUTLIER) cc_final: 0.9204 (mm) REVERT: E 473 ASN cc_start: 0.8963 (t0) cc_final: 0.8650 (t0) REVERT: E 631 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8232 (mm) REVERT: E 664 PHE cc_start: 0.5938 (m-10) cc_final: 0.5445 (m-10) REVERT: E 924 MET cc_start: 0.6291 (mmp) cc_final: 0.5650 (ptt) REVERT: E 961 MET cc_start: 0.0921 (mmp) cc_final: 0.0715 (mmp) REVERT: E 1100 MET cc_start: 0.6687 (mtm) cc_final: 0.6199 (mpp) REVERT: E 1152 MET cc_start: 0.7886 (mmm) cc_final: 0.7620 (mmm) REVERT: E 1255 TYR cc_start: 0.8332 (m-10) cc_final: 0.7929 (m-10) REVERT: E 1271 ARG cc_start: 0.8089 (ttp-110) cc_final: 0.7321 (tpt170) REVERT: E 1608 MET cc_start: 0.9091 (ttm) cc_final: 0.8780 (mtp) REVERT: E 1730 MET cc_start: 0.8100 (mmt) cc_final: 0.7599 (mmt) REVERT: E 1837 GLN cc_start: 0.8450 (tt0) cc_final: 0.8003 (tp40) REVERT: E 1860 LYS cc_start: 0.9488 (ttmt) cc_final: 0.9268 (mtmt) REVERT: E 1939 MET cc_start: 0.8920 (ttm) cc_final: 0.8676 (ttm) REVERT: E 2140 ARG cc_start: 0.8782 (mtm-85) cc_final: 0.8313 (mtp-110) REVERT: E 2198 MET cc_start: 0.8679 (mmp) cc_final: 0.8110 (mmp) REVERT: E 2208 MET cc_start: 0.8816 (tmm) cc_final: 0.7614 (tmm) REVERT: E 2228 MET cc_start: 0.8656 (ttp) cc_final: 0.8270 (tmm) REVERT: E 3703 LEU cc_start: 0.9537 (mt) cc_final: 0.9220 (mt) REVERT: E 3729 MET cc_start: 0.9254 (mtm) cc_final: 0.8742 (mtm) REVERT: E 3805 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8943 (pp) REVERT: E 4014 LYS cc_start: 0.9148 (OUTLIER) cc_final: 0.8634 (mtmm) REVERT: E 4018 ASP cc_start: 0.8635 (m-30) cc_final: 0.8115 (t0) REVERT: E 4631 PHE cc_start: 0.7824 (t80) cc_final: 0.7273 (t80) REVERT: E 4717 ASP cc_start: 0.9214 (OUTLIER) cc_final: 0.8957 (m-30) REVERT: E 4731 ILE cc_start: 0.9457 (pt) cc_final: 0.9244 (mp) REVERT: E 4796 MET cc_start: 0.9050 (tpp) cc_final: 0.8625 (tpp) REVERT: E 4868 ASP cc_start: 0.7562 (t70) cc_final: 0.7343 (m-30) REVERT: E 4880 MET cc_start: 0.8398 (OUTLIER) cc_final: 0.8131 (mtp) REVERT: E 4954 MET cc_start: 0.8824 (mmm) cc_final: 0.8590 (mmm) REVERT: E 5013 MET cc_start: 0.8410 (mtt) cc_final: 0.8138 (mtt) REVERT: I 179 TYR cc_start: 0.7517 (m-80) cc_final: 0.7115 (m-10) REVERT: I 473 ASN cc_start: 0.8948 (t0) cc_final: 0.8639 (t0) REVERT: I 631 LEU cc_start: 0.8436 (OUTLIER) cc_final: 0.8199 (mm) REVERT: I 664 PHE cc_start: 0.6423 (m-10) cc_final: 0.5750 (m-10) REVERT: I 924 MET cc_start: 0.5919 (mmp) cc_final: 0.5295 (ptt) REVERT: I 1100 MET cc_start: 0.6897 (mtm) cc_final: 0.6272 (mpp) REVERT: I 1115 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8968 (tt) REVERT: I 1152 MET cc_start: 0.7915 (mmm) cc_final: 0.7672 (mmm) REVERT: I 1255 TYR cc_start: 0.8235 (m-10) cc_final: 0.7723 (m-10) REVERT: I 1608 MET cc_start: 0.9110 (ttm) cc_final: 0.8817 (mtp) REVERT: I 1652 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7994 (tp30) REVERT: I 1730 MET cc_start: 0.8069 (mmt) cc_final: 0.7595 (mmt) REVERT: I 1840 PRO cc_start: 0.8440 (OUTLIER) cc_final: 0.8199 (Cg_endo) REVERT: I 1860 LYS cc_start: 0.9483 (ttmt) cc_final: 0.9272 (mtmt) REVERT: I 1939 MET cc_start: 0.8894 (ttm) cc_final: 0.8652 (ttm) REVERT: I 2140 ARG cc_start: 0.8781 (mtm-85) cc_final: 0.8298 (mtp-110) REVERT: I 2198 MET cc_start: 0.8759 (tpp) cc_final: 0.8505 (tpp) REVERT: I 2228 MET cc_start: 0.8630 (ttp) cc_final: 0.8145 (tmm) REVERT: I 2423 MET cc_start: 0.8209 (ppp) cc_final: 0.7835 (tmm) REVERT: I 3703 LEU cc_start: 0.9509 (mt) cc_final: 0.9159 (mt) REVERT: I 3729 MET cc_start: 0.9270 (mtm) cc_final: 0.8735 (mtm) REVERT: I 3805 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.8954 (pp) REVERT: I 3815 LYS cc_start: 0.9089 (mttt) cc_final: 0.8839 (mtpp) REVERT: I 4631 PHE cc_start: 0.7246 (t80) cc_final: 0.7027 (t80) REVERT: I 4717 ASP cc_start: 0.9230 (OUTLIER) cc_final: 0.8983 (m-30) REVERT: I 4767 TRP cc_start: 0.4516 (p-90) cc_final: 0.4300 (p-90) REVERT: I 4796 MET cc_start: 0.9047 (tpp) cc_final: 0.8646 (tpp) REVERT: I 4954 MET cc_start: 0.8884 (mmm) cc_final: 0.8635 (mmm) REVERT: I 5013 MET cc_start: 0.8425 (mtt) cc_final: 0.8160 (mtt) REVERT: G 473 ASN cc_start: 0.8958 (t0) cc_final: 0.8646 (t0) REVERT: G 631 LEU cc_start: 0.8440 (OUTLIER) cc_final: 0.8216 (mm) REVERT: G 664 PHE cc_start: 0.6238 (m-10) cc_final: 0.5656 (m-10) REVERT: G 924 MET cc_start: 0.5890 (mmp) cc_final: 0.5277 (ptt) REVERT: G 961 MET cc_start: 0.1089 (mmp) cc_final: 0.0886 (mmp) REVERT: G 1100 MET cc_start: 0.6804 (mtm) cc_final: 0.6306 (mpp) REVERT: G 1139 PHE cc_start: 0.8711 (t80) cc_final: 0.8446 (t80) REVERT: G 1152 MET cc_start: 0.7867 (mmm) cc_final: 0.7619 (mmm) REVERT: G 1255 TYR cc_start: 0.8243 (m-10) cc_final: 0.7998 (m-10) REVERT: G 1271 ARG cc_start: 0.8081 (ttp-110) cc_final: 0.7339 (tpt170) REVERT: G 1608 MET cc_start: 0.9086 (ttm) cc_final: 0.8791 (mtp) REVERT: G 1636 MET cc_start: 0.8644 (ppp) cc_final: 0.8196 (ppp) REVERT: G 1713 ASP cc_start: 0.8141 (t70) cc_final: 0.7920 (t70) REVERT: G 1730 MET cc_start: 0.8095 (mmt) cc_final: 0.7625 (mmt) REVERT: G 1840 PRO cc_start: 0.8333 (OUTLIER) cc_final: 0.8053 (Cg_endo) REVERT: G 1939 MET cc_start: 0.8947 (ttm) cc_final: 0.8707 (ttm) REVERT: G 2140 ARG cc_start: 0.8789 (mtm-85) cc_final: 0.8296 (mtp-110) REVERT: G 2198 MET cc_start: 0.8675 (mmp) cc_final: 0.7934 (mmp) REVERT: G 2228 MET cc_start: 0.8591 (ttp) cc_final: 0.8142 (tmm) REVERT: G 3703 LEU cc_start: 0.9513 (mt) cc_final: 0.9183 (mt) REVERT: G 3729 MET cc_start: 0.9258 (mtm) cc_final: 0.8717 (mtm) REVERT: G 3805 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8934 (pp) REVERT: G 3815 LYS cc_start: 0.9096 (mttt) cc_final: 0.8809 (mtpp) REVERT: G 4577 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8867 (tt) REVERT: G 4631 PHE cc_start: 0.7477 (t80) cc_final: 0.7163 (t80) REVERT: G 4638 TYR cc_start: 0.6790 (OUTLIER) cc_final: 0.6457 (m-80) REVERT: G 4717 ASP cc_start: 0.9217 (OUTLIER) cc_final: 0.8974 (m-30) REVERT: G 4767 TRP cc_start: 0.4502 (p-90) cc_final: 0.4289 (p-90) REVERT: G 4796 MET cc_start: 0.9051 (tpp) cc_final: 0.8647 (tpp) REVERT: G 4874 MET cc_start: 0.7265 (mmm) cc_final: 0.6996 (mmm) REVERT: G 4954 MET cc_start: 0.8852 (mmm) cc_final: 0.8585 (mmm) REVERT: G 5013 MET cc_start: 0.8422 (mtt) cc_final: 0.8168 (mtt) outliers start: 407 outliers final: 265 residues processed: 1395 average time/residue: 0.9531 time to fit residues: 2403.6470 Evaluate side-chains 1282 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 994 time to evaluate : 9.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 43 ASN Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 43 ASN Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 43 ASN Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 262 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 445 LEU Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 674 PHE Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 1115 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1707 LEU Chi-restraints excluded: chain B residue 1711 TYR Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1840 PRO Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2211 MET Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3930 ILE Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4127 GLU Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4218 ILE Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4645 CYS Chi-restraints excluded: chain B residue 4717 ASP Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4873 ASP Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4969 ASP Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 4980 LEU Chi-restraints excluded: chain B residue 4999 ASP Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 397 GLU Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 445 LEU Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 674 PHE Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1707 LEU Chi-restraints excluded: chain E residue 1711 TYR Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1842 LEU Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3930 ILE Chi-restraints excluded: chain E residue 3957 VAL Chi-restraints excluded: chain E residue 4014 LYS Chi-restraints excluded: chain E residue 4028 LEU Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4053 SER Chi-restraints excluded: chain E residue 4064 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4127 GLU Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4218 ILE Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4717 ASP Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4832 HIS Chi-restraints excluded: chain E residue 4880 MET Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 4980 LEU Chi-restraints excluded: chain E residue 4999 ASP Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 194 SER Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 262 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 397 GLU Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 443 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 631 LEU Chi-restraints excluded: chain I residue 635 THR Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 1115 LEU Chi-restraints excluded: chain I residue 1228 ILE Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1707 LEU Chi-restraints excluded: chain I residue 1711 TYR Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1840 PRO Chi-restraints excluded: chain I residue 1842 LEU Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2211 MET Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3930 ILE Chi-restraints excluded: chain I residue 3957 VAL Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4064 MET Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4127 GLU Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4218 ILE Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4717 ASP Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4873 ASP Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 4980 LEU Chi-restraints excluded: chain I residue 4999 ASP Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 397 GLU Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 443 LEU Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 635 THR Chi-restraints excluded: chain G residue 674 PHE Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1707 LEU Chi-restraints excluded: chain G residue 1711 TYR Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1840 PRO Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2211 MET Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3930 ILE Chi-restraints excluded: chain G residue 3957 VAL Chi-restraints excluded: chain G residue 4028 LEU Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4127 GLU Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4218 ILE Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4577 LEU Chi-restraints excluded: chain G residue 4638 TYR Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4717 ASP Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4816 ILE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4873 ASP Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4969 ASP Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 4980 LEU Chi-restraints excluded: chain G residue 4999 ASP Chi-restraints excluded: chain G residue 5002 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 0.6980 chunk 17 optimal weight: 0.6980 chunk 24 optimal weight: 6.9990 chunk 36 optimal weight: 20.0000 chunk 38 optimal weight: 3.9990 chunk 19 optimal weight: 6.9990 chunk 34 optimal weight: 7.9990 chunk 10 optimal weight: 9.9990 chunk 32 optimal weight: 7.9990 chunk 21 optimal weight: 30.0000 chunk 0 optimal weight: 20.0000 overall best weight: 3.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 923 GLN ** B1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2441 HIS ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B4142 ASN ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 879 HIS E 921 ASN ** E1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3896 ASN E3978 GLN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4553 ASN ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1084 GLN ** I1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I4142 ASN ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 181 HIS ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1084 GLN ** G1254 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1938 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7743 moved from start: 0.3936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 123012 Z= 0.265 Angle : 0.684 10.440 167720 Z= 0.344 Chirality : 0.040 0.247 19600 Planarity : 0.005 0.087 22092 Dihedral : 5.771 51.112 18083 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.17 % Allowed : 11.47 % Favored : 88.36 % Rotamer: Outliers : 4.03 % Allowed : 12.66 % Favored : 83.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.18 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.55 (0.07), residues: 13356 helix: -0.60 (0.07), residues: 5704 sheet: -1.44 (0.16), residues: 1164 loop : -2.82 (0.07), residues: 6488 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP I 686 HIS 0.008 0.001 HIS B 597 PHE 0.028 0.002 PHE I4631 TYR 0.032 0.002 TYR G1712 ARG 0.007 0.000 ARG G4189 *********************** 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 1510 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1094 time to evaluate : 9.705 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 26 TYR cc_start: 0.8162 (p90) cc_final: 0.7875 (p90) REVERT: F 66 MET cc_start: 0.8608 (ttt) cc_final: 0.8030 (ttm) REVERT: F 100 ASP cc_start: 0.8422 (t0) cc_final: 0.8069 (t70) REVERT: A 66 MET cc_start: 0.8581 (ttt) cc_final: 0.8006 (ttm) REVERT: A 100 ASP cc_start: 0.8431 (t0) cc_final: 0.8067 (t70) REVERT: H 100 ASP cc_start: 0.8466 (t0) cc_final: 0.8109 (t70) REVERT: J 29 MET cc_start: 0.8287 (tpp) cc_final: 0.8039 (tpt) REVERT: J 32 ASN cc_start: 0.9072 (t0) cc_final: 0.8748 (t0) REVERT: J 65 GLN cc_start: 0.7872 (mt0) cc_final: 0.7492 (mp10) REVERT: J 66 MET cc_start: 0.8592 (ttt) cc_final: 0.7839 (ttm) REVERT: J 100 ASP cc_start: 0.8578 (t0) cc_final: 0.8284 (t0) REVERT: B 19 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7472 (mt-10) REVERT: B 177 GLU cc_start: 0.8004 (mp0) cc_final: 0.7689 (mp0) REVERT: B 445 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9301 (mm) REVERT: B 473 ASN cc_start: 0.8978 (t0) cc_final: 0.8653 (t0) REVERT: B 664 PHE cc_start: 0.6293 (m-10) cc_final: 0.5838 (m-10) REVERT: B 924 MET cc_start: 0.6094 (mmp) cc_final: 0.5442 (ptt) REVERT: B 1100 MET cc_start: 0.7130 (mtm) cc_final: 0.6582 (mpp) REVERT: B 1139 PHE cc_start: 0.8713 (t80) cc_final: 0.7919 (t80) REVERT: B 1152 MET cc_start: 0.7937 (mmm) cc_final: 0.7580 (mmm) REVERT: B 1255 TYR cc_start: 0.8273 (m-10) cc_final: 0.7887 (m-10) REVERT: B 1608 MET cc_start: 0.9106 (ttm) cc_final: 0.8670 (mtm) REVERT: B 1652 GLU cc_start: 0.8390 (tt0) cc_final: 0.8081 (tp30) REVERT: B 1730 MET cc_start: 0.8064 (mmt) cc_final: 0.7619 (mmt) REVERT: B 1837 GLN cc_start: 0.8440 (tt0) cc_final: 0.7944 (tp40) REVERT: B 1860 LYS cc_start: 0.9494 (ttmt) cc_final: 0.9279 (mtmt) REVERT: B 1939 MET cc_start: 0.8965 (ttm) cc_final: 0.8652 (ttm) REVERT: B 2140 ARG cc_start: 0.8791 (mtm-85) cc_final: 0.8321 (mtp-110) REVERT: B 2208 MET cc_start: 0.8663 (ptm) cc_final: 0.8370 (ptp) REVERT: B 2228 MET cc_start: 0.8608 (ttp) cc_final: 0.8221 (tmm) REVERT: B 2423 MET cc_start: 0.8207 (ppp) cc_final: 0.7799 (tmm) REVERT: B 3703 LEU cc_start: 0.9521 (mt) cc_final: 0.9277 (mt) REVERT: B 3729 MET cc_start: 0.9232 (mtm) cc_final: 0.8811 (mtm) REVERT: B 3805 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8983 (pp) REVERT: B 3852 LYS cc_start: 0.8517 (tppt) cc_final: 0.8305 (tppt) REVERT: B 4018 ASP cc_start: 0.8634 (m-30) cc_final: 0.8062 (t0) REVERT: B 4196 GLU cc_start: 0.8537 (tm-30) cc_final: 0.8183 (tm-30) REVERT: B 4631 PHE cc_start: 0.7505 (t80) cc_final: 0.7216 (t80) REVERT: B 4731 ILE cc_start: 0.9454 (pt) cc_final: 0.9231 (mp) REVERT: B 4796 MET cc_start: 0.9082 (tpp) cc_final: 0.8718 (tpp) REVERT: B 4874 MET cc_start: 0.7380 (mmm) cc_final: 0.7099 (mmm) REVERT: B 5013 MET cc_start: 0.8326 (mtt) cc_final: 0.8025 (mtt) REVERT: E 445 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9214 (mm) REVERT: E 473 ASN cc_start: 0.8974 (t0) cc_final: 0.8637 (t0) REVERT: E 664 PHE cc_start: 0.6443 (m-10) cc_final: 0.6008 (m-10) REVERT: E 924 MET cc_start: 0.5814 (mmp) cc_final: 0.5193 (ptt) REVERT: E 1100 MET cc_start: 0.7125 (mtm) cc_final: 0.6590 (mpp) REVERT: E 1152 MET cc_start: 0.7968 (mmm) cc_final: 0.7562 (mmm) REVERT: E 1255 TYR cc_start: 0.8342 (m-10) cc_final: 0.7947 (m-10) REVERT: E 1648 MET cc_start: 0.8698 (ttp) cc_final: 0.7594 (ttp) REVERT: E 1652 GLU cc_start: 0.8152 (tt0) cc_final: 0.7868 (tt0) REVERT: E 1730 MET cc_start: 0.8007 (mmt) cc_final: 0.7515 (mmt) REVERT: E 1837 GLN cc_start: 0.8410 (tt0) cc_final: 0.7953 (tp40) REVERT: E 1840 PRO cc_start: 0.8526 (OUTLIER) cc_final: 0.8247 (Cg_endo) REVERT: E 1860 LYS cc_start: 0.9491 (ttmt) cc_final: 0.9282 (mtmt) REVERT: E 1939 MET cc_start: 0.9029 (ttm) cc_final: 0.8725 (ttm) REVERT: E 2140 ARG cc_start: 0.8805 (mtm-85) cc_final: 0.8338 (mtp-110) REVERT: E 2178 MET cc_start: 0.8343 (tpp) cc_final: 0.8099 (tpp) REVERT: E 2228 MET cc_start: 0.8619 (ttp) cc_final: 0.8253 (tmm) REVERT: E 2423 MET cc_start: 0.8126 (ppp) cc_final: 0.7800 (tmm) REVERT: E 3703 LEU cc_start: 0.9509 (mt) cc_final: 0.9277 (mt) REVERT: E 3729 MET cc_start: 0.9228 (mtm) cc_final: 0.8767 (mtm) REVERT: E 3805 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.8991 (pp) REVERT: E 4014 LYS cc_start: 0.9095 (OUTLIER) cc_final: 0.8507 (mtmm) REVERT: E 4018 ASP cc_start: 0.8612 (m-30) cc_final: 0.8127 (t0) REVERT: E 4196 GLU cc_start: 0.8497 (tm-30) cc_final: 0.8159 (tm-30) REVERT: E 4558 ASN cc_start: 0.8761 (OUTLIER) cc_final: 0.8427 (p0) REVERT: E 4638 TYR cc_start: 0.6911 (OUTLIER) cc_final: 0.5891 (m-80) REVERT: E 4731 ILE cc_start: 0.9448 (pt) cc_final: 0.9229 (mp) REVERT: E 4796 MET cc_start: 0.9066 (tpp) cc_final: 0.8671 (tpp) REVERT: E 4868 ASP cc_start: 0.7592 (t70) cc_final: 0.7348 (m-30) REVERT: E 4880 MET cc_start: 0.8228 (OUTLIER) cc_final: 0.7982 (mtp) REVERT: E 5013 MET cc_start: 0.8337 (mtt) cc_final: 0.8043 (mtt) REVERT: I 19 GLU cc_start: 0.8320 (mt-10) cc_final: 0.7461 (mt-10) REVERT: I 179 TYR cc_start: 0.7561 (m-80) cc_final: 0.7198 (m-10) REVERT: I 473 ASN cc_start: 0.8967 (t0) cc_final: 0.8635 (t0) REVERT: I 631 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8261 (mm) REVERT: I 664 PHE cc_start: 0.6369 (m-10) cc_final: 0.5844 (m-10) REVERT: I 924 MET cc_start: 0.5868 (mmp) cc_final: 0.5236 (ptt) REVERT: I 1100 MET cc_start: 0.7217 (mtm) cc_final: 0.6674 (mpp) REVERT: I 1139 PHE cc_start: 0.8692 (t80) cc_final: 0.7809 (t80) REVERT: I 1152 MET cc_start: 0.8029 (mmm) cc_final: 0.7701 (mmm) REVERT: I 1170 MET cc_start: 0.8220 (mmm) cc_final: 0.7971 (mmm) REVERT: I 1255 TYR cc_start: 0.8255 (m-10) cc_final: 0.7734 (m-10) REVERT: I 1608 MET cc_start: 0.9108 (ttm) cc_final: 0.8560 (mtm) REVERT: I 1636 MET cc_start: 0.8668 (ppp) cc_final: 0.7611 (ppp) REVERT: I 1730 MET cc_start: 0.8062 (mmt) cc_final: 0.7587 (mmt) REVERT: I 1840 PRO cc_start: 0.8514 (OUTLIER) cc_final: 0.8248 (Cg_endo) REVERT: I 1860 LYS cc_start: 0.9483 (ttmt) cc_final: 0.9262 (mtmt) REVERT: I 1939 MET cc_start: 0.8970 (ttm) cc_final: 0.8704 (ttm) REVERT: I 2140 ARG cc_start: 0.8802 (mtm-85) cc_final: 0.8274 (mtm-85) REVERT: I 2198 MET cc_start: 0.8788 (tpp) cc_final: 0.8238 (tpp) REVERT: I 2208 MET cc_start: 0.8686 (ptm) cc_final: 0.8423 (ptp) REVERT: I 2228 MET cc_start: 0.8449 (ttp) cc_final: 0.7850 (tmm) REVERT: I 2423 MET cc_start: 0.8200 (ppp) cc_final: 0.7781 (tmm) REVERT: I 3703 LEU cc_start: 0.9479 (mt) cc_final: 0.9253 (mt) REVERT: I 3729 MET cc_start: 0.9246 (mtm) cc_final: 0.8801 (mtm) REVERT: I 3805 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.9002 (pp) REVERT: I 3852 LYS cc_start: 0.8505 (tppt) cc_final: 0.8302 (tppt) REVERT: I 4018 ASP cc_start: 0.8547 (m-30) cc_final: 0.8078 (t0) REVERT: I 4196 GLU cc_start: 0.8536 (tm-30) cc_final: 0.8187 (tm-30) REVERT: I 4717 ASP cc_start: 0.9216 (OUTLIER) cc_final: 0.8986 (m-30) REVERT: I 4796 MET cc_start: 0.9079 (tpp) cc_final: 0.8712 (tpp) REVERT: I 5013 MET cc_start: 0.8355 (mtt) cc_final: 0.8052 (mtt) REVERT: G 19 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7454 (mt-10) REVERT: G 473 ASN cc_start: 0.8973 (t0) cc_final: 0.8635 (t0) REVERT: G 664 PHE cc_start: 0.6382 (m-10) cc_final: 0.5971 (m-10) REVERT: G 924 MET cc_start: 0.5765 (mmp) cc_final: 0.5218 (ptt) REVERT: G 1100 MET cc_start: 0.7116 (mtm) cc_final: 0.6433 (mpp) REVERT: G 1152 MET cc_start: 0.7947 (mmm) cc_final: 0.7553 (mmm) REVERT: G 1255 TYR cc_start: 0.8277 (m-10) cc_final: 0.7854 (m-10) REVERT: G 1636 MET cc_start: 0.8673 (ppp) cc_final: 0.8135 (ppp) REVERT: G 1652 GLU cc_start: 0.8097 (tt0) cc_final: 0.7856 (tt0) REVERT: G 1730 MET cc_start: 0.8017 (mmt) cc_final: 0.7538 (mmt) REVERT: G 1939 MET cc_start: 0.9008 (ttm) cc_final: 0.8744 (ttm) REVERT: G 2140 ARG cc_start: 0.8813 (mtm-85) cc_final: 0.8320 (mtp-110) REVERT: G 2208 MET cc_start: 0.8376 (ppp) cc_final: 0.7775 (tmm) REVERT: G 2228 MET cc_start: 0.8593 (ttp) cc_final: 0.8193 (tmm) REVERT: G 2423 MET cc_start: 0.8080 (ppp) cc_final: 0.7761 (tmm) REVERT: G 3703 LEU cc_start: 0.9486 (mt) cc_final: 0.9275 (mt) REVERT: G 3729 MET cc_start: 0.9231 (mtm) cc_final: 0.8759 (mtm) REVERT: G 3805 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8997 (pp) REVERT: G 3815 LYS cc_start: 0.9090 (mttt) cc_final: 0.8728 (mtpp) REVERT: G 4018 ASP cc_start: 0.8545 (m-30) cc_final: 0.8061 (t0) REVERT: G 4196 GLU cc_start: 0.8524 (tm-30) cc_final: 0.8172 (tm-30) REVERT: G 4577 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8876 (tt) REVERT: G 4631 PHE cc_start: 0.7388 (t80) cc_final: 0.7014 (t80) REVERT: G 4796 MET cc_start: 0.9083 (tpp) cc_final: 0.8716 (tpp) REVERT: G 5013 MET cc_start: 0.8331 (mtt) cc_final: 0.8037 (mtt) outliers start: 416 outliers final: 296 residues processed: 1411 average time/residue: 0.9313 time to fit residues: 2378.7117 Evaluate side-chains 1332 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 311 poor density : 1021 time to evaluate : 9.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 43 ASN Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 43 ASN Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 43 ASN Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 397 GLU Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 445 LEU Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 674 PHE Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1707 LEU Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2211 MET Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2377 LEU Chi-restraints excluded: chain B residue 3654 LEU Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4645 CYS Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4813 LEU Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4914 VAL Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4969 ASP Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 4980 LEU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 397 GLU Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 445 LEU Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 674 PHE Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 737 LEU Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1636 MET Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1707 LEU Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1840 PRO Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3957 VAL Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4014 LYS Chi-restraints excluded: chain E residue 4028 LEU Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4064 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4218 ILE Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4638 TYR Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4832 HIS Chi-restraints excluded: chain E residue 4880 MET Chi-restraints excluded: chain E residue 4914 VAL Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 4980 LEU Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 397 GLU Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 631 LEU Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 674 PHE Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1228 ILE Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1707 LEU Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1840 PRO Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2211 MET Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2377 LEU Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3957 VAL Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4064 MET Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4218 ILE Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4717 ASP Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 4980 LEU Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 397 GLU Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 674 PHE Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1707 LEU Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2211 MET Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2377 LEU Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3957 VAL Chi-restraints excluded: chain G residue 4028 LEU Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4567 LEU Chi-restraints excluded: chain G residue 4577 LEU Chi-restraints excluded: chain G residue 4638 TYR Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4969 ASP Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 4980 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 10.0000 chunk 15 optimal weight: 9.9990 chunk 32 optimal weight: 20.0000 chunk 26 optimal weight: 2.9990 chunk 0 optimal weight: 20.0000 chunk 19 optimal weight: 8.9990 chunk 34 optimal weight: 5.9990 chunk 9 optimal weight: 6.9990 chunk 13 optimal weight: 9.9990 chunk 7 optimal weight: 5.9990 chunk 22 optimal weight: 9.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 HIS ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1084 GLN ** B1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1760 HIS B1928 GLN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2291 GLN ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2441 HIS ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 181 HIS ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 879 HIS E 921 ASN E1084 GLN ** E1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1760 HIS E1928 GLN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2441 HIS ** E2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3896 ASN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 181 HIS ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 495 ASN ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I1760 HIS ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I2441 HIS ** I2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1719 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1760 HIS G1928 GLN G1938 GLN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G2441 HIS ** G2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3946 GLN ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7790 moved from start: 0.4353 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.089 123012 Z= 0.382 Angle : 0.768 12.610 167720 Z= 0.384 Chirality : 0.043 0.439 19600 Planarity : 0.005 0.086 22092 Dihedral : 5.979 50.978 18080 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 13.71 Ramachandran Plot: Outliers : 0.21 % Allowed : 12.64 % Favored : 87.15 % Rotamer: Outliers : 4.73 % Allowed : 13.31 % Favored : 81.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.17 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.07), residues: 13356 helix: -0.50 (0.07), residues: 5728 sheet: -1.38 (0.16), residues: 1196 loop : -2.90 (0.07), residues: 6432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP I 686 HIS 0.009 0.002 HIS G3704 PHE 0.025 0.002 PHE G1838 TYR 0.031 0.002 TYR G1712 ARG 0.005 0.001 ARG E 281 *********************** 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 1536 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 488 poor density : 1048 time to evaluate : 9.476 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 66 MET cc_start: 0.8663 (ttt) cc_final: 0.8392 (ttt) REVERT: F 100 ASP cc_start: 0.8458 (t0) cc_final: 0.8097 (t70) REVERT: A 66 MET cc_start: 0.8677 (ttt) cc_final: 0.8381 (ttt) REVERT: A 100 ASP cc_start: 0.8457 (t0) cc_final: 0.8132 (t70) REVERT: H 100 ASP cc_start: 0.8502 (t0) cc_final: 0.8126 (t70) REVERT: J 32 ASN cc_start: 0.9174 (t0) cc_final: 0.8880 (t0) REVERT: J 34 LYS cc_start: 0.8337 (tptt) cc_final: 0.7940 (tptt) REVERT: J 65 GLN cc_start: 0.7887 (mt0) cc_final: 0.7443 (mp10) REVERT: J 66 MET cc_start: 0.8743 (ttt) cc_final: 0.8258 (ttm) REVERT: J 100 ASP cc_start: 0.8583 (t0) cc_final: 0.8287 (t0) REVERT: B 19 GLU cc_start: 0.8469 (mt-10) cc_final: 0.7544 (mt-10) REVERT: B 70 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7195 (tp30) REVERT: B 177 GLU cc_start: 0.8058 (mp0) cc_final: 0.7834 (mp0) REVERT: B 334 MET cc_start: 0.8077 (mmt) cc_final: 0.7821 (mmt) REVERT: B 445 LEU cc_start: 0.9537 (OUTLIER) cc_final: 0.9313 (mm) REVERT: B 473 ASN cc_start: 0.8960 (t0) cc_final: 0.8655 (t0) REVERT: B 631 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8315 (mm) REVERT: B 924 MET cc_start: 0.6089 (mmp) cc_final: 0.5305 (ptt) REVERT: B 1100 MET cc_start: 0.7234 (mtm) cc_final: 0.6578 (mpp) REVERT: B 1139 PHE cc_start: 0.8685 (t80) cc_final: 0.8431 (t80) REVERT: B 1152 MET cc_start: 0.7809 (mmm) cc_final: 0.7554 (mmm) REVERT: B 1608 MET cc_start: 0.9116 (ttm) cc_final: 0.8664 (mtm) REVERT: B 1652 GLU cc_start: 0.8460 (tt0) cc_final: 0.8150 (tt0) REVERT: B 1837 GLN cc_start: 0.8634 (tt0) cc_final: 0.8040 (tp40) REVERT: B 1840 PRO cc_start: 0.8435 (OUTLIER) cc_final: 0.8158 (Cg_endo) REVERT: B 1860 LYS cc_start: 0.9482 (ttmt) cc_final: 0.9252 (mtmt) REVERT: B 1939 MET cc_start: 0.9029 (ttm) cc_final: 0.8731 (ttm) REVERT: B 2140 ARG cc_start: 0.8833 (mtm-85) cc_final: 0.8276 (mtm-85) REVERT: B 2178 MET cc_start: 0.8436 (tpp) cc_final: 0.8216 (tpp) REVERT: B 2198 MET cc_start: 0.9069 (mmp) cc_final: 0.8512 (mmp) REVERT: B 2203 MET cc_start: 0.9509 (mtm) cc_final: 0.8221 (mtm) REVERT: B 2228 MET cc_start: 0.8699 (ttp) cc_final: 0.8296 (tmm) REVERT: B 2423 MET cc_start: 0.8220 (ppp) cc_final: 0.7802 (tmm) REVERT: B 3703 LEU cc_start: 0.9558 (mt) cc_final: 0.9230 (tt) REVERT: B 3805 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.9006 (pp) REVERT: B 3852 LYS cc_start: 0.8580 (tppt) cc_final: 0.8359 (tppt) REVERT: B 3903 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9412 (mp) REVERT: B 4018 ASP cc_start: 0.8715 (m-30) cc_final: 0.8203 (t0) REVERT: B 4196 GLU cc_start: 0.8524 (tm-30) cc_final: 0.8187 (tm-30) REVERT: B 4639 MET cc_start: 0.7202 (tmm) cc_final: 0.6948 (tmm) REVERT: B 4796 MET cc_start: 0.9150 (tpp) cc_final: 0.8726 (tpp) REVERT: B 4818 MET cc_start: 0.8162 (ppp) cc_final: 0.7829 (ppp) REVERT: B 4868 ASP cc_start: 0.7672 (t70) cc_final: 0.7392 (m-30) REVERT: B 4874 MET cc_start: 0.7594 (mmm) cc_final: 0.7266 (mmm) REVERT: E 70 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7240 (tp30) REVERT: E 334 MET cc_start: 0.7975 (mmt) cc_final: 0.7753 (mmt) REVERT: E 445 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9253 (mm) REVERT: E 473 ASN cc_start: 0.8952 (t0) cc_final: 0.8649 (t0) REVERT: E 631 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8241 (mm) REVERT: E 924 MET cc_start: 0.5536 (mmp) cc_final: 0.5096 (ptt) REVERT: E 1100 MET cc_start: 0.7235 (mtm) cc_final: 0.6468 (mpp) REVERT: E 1152 MET cc_start: 0.7836 (mmm) cc_final: 0.7568 (mmm) REVERT: E 1608 MET cc_start: 0.9099 (ttm) cc_final: 0.8654 (mtm) REVERT: E 1652 GLU cc_start: 0.8278 (tt0) cc_final: 0.8039 (tt0) REVERT: E 1837 GLN cc_start: 0.8614 (tt0) cc_final: 0.8056 (tp40) REVERT: E 1840 PRO cc_start: 0.8604 (OUTLIER) cc_final: 0.8261 (Cg_endo) REVERT: E 1860 LYS cc_start: 0.9472 (ttmt) cc_final: 0.9260 (mtmt) REVERT: E 1939 MET cc_start: 0.9031 (ttm) cc_final: 0.8740 (ttm) REVERT: E 2140 ARG cc_start: 0.8841 (mtm-85) cc_final: 0.8292 (mtm-85) REVERT: E 2178 MET cc_start: 0.8430 (tpp) cc_final: 0.8091 (tpp) REVERT: E 2198 MET cc_start: 0.8960 (mmp) cc_final: 0.8604 (mmt) REVERT: E 2228 MET cc_start: 0.8511 (ttp) cc_final: 0.8109 (tmm) REVERT: E 2423 MET cc_start: 0.8221 (ppp) cc_final: 0.7822 (tmm) REVERT: E 3703 LEU cc_start: 0.9561 (mt) cc_final: 0.9233 (tt) REVERT: E 3729 MET cc_start: 0.9248 (mtm) cc_final: 0.8905 (mtm) REVERT: E 3759 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8780 (mt-10) REVERT: E 3805 LEU cc_start: 0.9286 (OUTLIER) cc_final: 0.9004 (pp) REVERT: E 3903 LEU cc_start: 0.9648 (OUTLIER) cc_final: 0.9409 (mp) REVERT: E 4014 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8441 (mtmm) REVERT: E 4018 ASP cc_start: 0.8633 (m-30) cc_final: 0.8184 (t0) REVERT: E 4196 GLU cc_start: 0.8570 (tm-30) cc_final: 0.8218 (tm-30) REVERT: E 4558 ASN cc_start: 0.8793 (OUTLIER) cc_final: 0.8466 (p0) REVERT: E 4638 TYR cc_start: 0.7085 (OUTLIER) cc_final: 0.6074 (m-80) REVERT: E 4796 MET cc_start: 0.9158 (tpp) cc_final: 0.8708 (tpp) REVERT: E 4868 ASP cc_start: 0.7701 (t70) cc_final: 0.7444 (m-30) REVERT: E 4880 MET cc_start: 0.8250 (OUTLIER) cc_final: 0.7990 (mtp) REVERT: I 19 GLU cc_start: 0.8487 (mt-10) cc_final: 0.7547 (mt-10) REVERT: I 70 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7232 (tp30) REVERT: I 473 ASN cc_start: 0.8941 (t0) cc_final: 0.8563 (t0) REVERT: I 924 MET cc_start: 0.5858 (mmp) cc_final: 0.5203 (ptt) REVERT: I 1100 MET cc_start: 0.7271 (mtm) cc_final: 0.6526 (mpp) REVERT: I 1139 PHE cc_start: 0.8682 (t80) cc_final: 0.8469 (t80) REVERT: I 1152 MET cc_start: 0.7839 (mmm) cc_final: 0.7595 (mmm) REVERT: I 1608 MET cc_start: 0.9134 (ttm) cc_final: 0.8663 (mtm) REVERT: I 1636 MET cc_start: 0.8528 (ppp) cc_final: 0.8030 (ppp) REVERT: I 1730 MET cc_start: 0.8152 (mmt) cc_final: 0.7760 (mmt) REVERT: I 1840 PRO cc_start: 0.8645 (OUTLIER) cc_final: 0.8258 (Cg_endo) REVERT: I 1860 LYS cc_start: 0.9493 (ttmt) cc_final: 0.9266 (mtmt) REVERT: I 1939 MET cc_start: 0.9041 (ttm) cc_final: 0.8742 (ttm) REVERT: I 2140 ARG cc_start: 0.8857 (mtm-85) cc_final: 0.8321 (mtm-85) REVERT: I 2228 MET cc_start: 0.8482 (ttp) cc_final: 0.8124 (tmm) REVERT: I 2423 MET cc_start: 0.8200 (ppp) cc_final: 0.7777 (tmm) REVERT: I 3703 LEU cc_start: 0.9556 (mt) cc_final: 0.9310 (mt) REVERT: I 3729 MET cc_start: 0.9262 (mtm) cc_final: 0.8881 (mtm) REVERT: I 3755 GLU cc_start: 0.8436 (mm-30) cc_final: 0.8219 (mm-30) REVERT: I 3759 GLU cc_start: 0.9027 (mt-10) cc_final: 0.8806 (mt-10) REVERT: I 3805 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9042 (pp) REVERT: I 3852 LYS cc_start: 0.8573 (tppt) cc_final: 0.8339 (tppt) REVERT: I 3903 LEU cc_start: 0.9641 (OUTLIER) cc_final: 0.9408 (mp) REVERT: I 4018 ASP cc_start: 0.8694 (m-30) cc_final: 0.8198 (t0) REVERT: I 4196 GLU cc_start: 0.8530 (tm-30) cc_final: 0.8189 (tm-30) REVERT: I 4796 MET cc_start: 0.9128 (tpp) cc_final: 0.8710 (tpp) REVERT: G 19 GLU cc_start: 0.8449 (mt-10) cc_final: 0.7513 (mt-10) REVERT: G 70 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7240 (tp30) REVERT: G 334 MET cc_start: 0.8082 (mmt) cc_final: 0.7820 (mmt) REVERT: G 473 ASN cc_start: 0.8946 (t0) cc_final: 0.8642 (t0) REVERT: G 631 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.8249 (mm) REVERT: G 924 MET cc_start: 0.5822 (mmp) cc_final: 0.5339 (ptt) REVERT: G 1100 MET cc_start: 0.7379 (mtm) cc_final: 0.6586 (mpp) REVERT: G 1152 MET cc_start: 0.7809 (mmm) cc_final: 0.7546 (mmm) REVERT: G 1608 MET cc_start: 0.9142 (ttm) cc_final: 0.8623 (mtm) REVERT: G 1636 MET cc_start: 0.8649 (ppp) cc_final: 0.7944 (ppp) REVERT: G 1652 GLU cc_start: 0.8215 (tt0) cc_final: 0.7948 (tt0) REVERT: G 1730 MET cc_start: 0.8241 (mmt) cc_final: 0.7884 (mmt) REVERT: G 1939 MET cc_start: 0.9041 (ttm) cc_final: 0.8736 (ttm) REVERT: G 2140 ARG cc_start: 0.8846 (mtm-85) cc_final: 0.8284 (mtm-85) REVERT: G 2178 MET cc_start: 0.8244 (tpp) cc_final: 0.7988 (tpp) REVERT: G 2198 MET cc_start: 0.9054 (mmp) cc_final: 0.8424 (mmp) REVERT: G 2203 MET cc_start: 0.9467 (mtm) cc_final: 0.8153 (mtm) REVERT: G 2228 MET cc_start: 0.8521 (ttp) cc_final: 0.8115 (tmm) REVERT: G 2423 MET cc_start: 0.8182 (ppp) cc_final: 0.7785 (tmm) REVERT: G 3703 LEU cc_start: 0.9558 (mt) cc_final: 0.9229 (tt) REVERT: G 3729 MET cc_start: 0.9257 (mtm) cc_final: 0.8884 (mtm) REVERT: G 3759 GLU cc_start: 0.9042 (mt-10) cc_final: 0.8801 (mt-10) REVERT: G 3805 LEU cc_start: 0.9295 (OUTLIER) cc_final: 0.9020 (pp) REVERT: G 3903 LEU cc_start: 0.9643 (OUTLIER) cc_final: 0.9386 (mp) REVERT: G 4018 ASP cc_start: 0.8724 (m-30) cc_final: 0.8184 (t0) REVERT: G 4196 GLU cc_start: 0.8534 (tm-30) cc_final: 0.8199 (tm-30) REVERT: G 4577 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8890 (tt) REVERT: G 4631 PHE cc_start: 0.7540 (t80) cc_final: 0.7299 (t80) REVERT: G 4796 MET cc_start: 0.9134 (tpp) cc_final: 0.8715 (tpp) outliers start: 488 outliers final: 367 residues processed: 1438 average time/residue: 0.9189 time to fit residues: 2388.1746 Evaluate side-chains 1391 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 388 poor density : 1003 time to evaluate : 9.293 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 32 ASN Chi-restraints excluded: chain F residue 43 ASN Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 18 LYS Chi-restraints excluded: chain A residue 43 ASN Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 32 ASN Chi-restraints excluded: chain H residue 43 ASN Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 43 ASN Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 199 LEU Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 445 LEU Chi-restraints excluded: chain B residue 464 LYS Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 668 VAL Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1251 GLU Chi-restraints excluded: chain B residue 1636 MET Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1840 PRO Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 1870 VAL Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2117 VAL Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2211 MET Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2252 ASP Chi-restraints excluded: chain B residue 2256 TYR Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2377 LEU Chi-restraints excluded: chain B residue 3654 LEU Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3832 ILE Chi-restraints excluded: chain B residue 3903 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3930 ILE Chi-restraints excluded: chain B residue 3938 SER Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 3966 THR Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4045 VAL Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4218 ILE Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4577 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4645 CYS Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4914 VAL Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4969 ASP Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 4980 LEU Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 199 LEU Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 445 LEU Chi-restraints excluded: chain E residue 464 LYS Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 563 VAL Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 668 VAL Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 737 LEU Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 1168 VAL Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1251 GLU Chi-restraints excluded: chain E residue 1636 MET Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1707 LEU Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1840 PRO Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1870 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2117 VAL Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2256 TYR Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3903 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3930 ILE Chi-restraints excluded: chain E residue 3938 SER Chi-restraints excluded: chain E residue 3957 VAL Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4014 LYS Chi-restraints excluded: chain E residue 4028 LEU Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4045 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4053 SER Chi-restraints excluded: chain E residue 4064 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4218 ILE Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4638 TYR Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4880 MET Chi-restraints excluded: chain E residue 4914 VAL Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 4980 LEU Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 331 VAL Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 563 VAL Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 674 PHE Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1228 ILE Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1707 LEU Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1840 PRO Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 1870 VAL Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2117 VAL Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2211 MET Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2256 TYR Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2377 LEU Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 3903 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3938 SER Chi-restraints excluded: chain I residue 3957 VAL Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4045 VAL Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4064 MET Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4218 ILE Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 4980 LEU Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 262 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 464 LYS Chi-restraints excluded: chain G residue 491 ILE Chi-restraints excluded: chain G residue 520 ASN Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 563 VAL Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 635 THR Chi-restraints excluded: chain G residue 668 VAL Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 840 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 1120 LEU Chi-restraints excluded: chain G residue 1123 VAL Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1251 GLU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1711 TYR Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1870 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2117 VAL Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2211 MET Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2252 ASP Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2377 LEU Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3903 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3957 VAL Chi-restraints excluded: chain G residue 3966 THR Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4045 VAL Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4064 MET Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4218 ILE Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4577 LEU Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4969 ASP Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 4980 LEU Chi-restraints excluded: chain G residue 5002 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 0.0370 chunk 38 optimal weight: 0.0030 chunk 32 optimal weight: 20.0000 chunk 17 optimal weight: 9.9990 chunk 3 optimal weight: 0.0770 chunk 12 optimal weight: 9.9990 chunk 20 optimal weight: 20.0000 chunk 37 optimal weight: 8.9990 chunk 4 optimal weight: 5.9990 chunk 22 optimal weight: 9.9990 chunk 28 optimal weight: 10.0000 overall best weight: 3.0230 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1693 GLN B1938 GLN ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 923 GLN E1693 GLN E1938 GLN ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2291 GLN E2349 ASN ** E2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3896 ASN E3946 GLN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 597 HIS ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1938 GLN ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2291 GLN ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 395 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1665 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G1693 GLN ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.4458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 123012 Z= 0.218 Angle : 0.665 12.773 167720 Z= 0.330 Chirality : 0.040 0.372 19600 Planarity : 0.005 0.082 22092 Dihedral : 5.653 50.682 18080 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.18 % Allowed : 11.23 % Favored : 88.59 % Rotamer: Outliers : 4.08 % Allowed : 14.38 % Favored : 81.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.07), residues: 13356 helix: -0.12 (0.07), residues: 5700 sheet: -1.13 (0.17), residues: 1100 loop : -2.76 (0.07), residues: 6556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I2886 HIS 0.006 0.001 HIS I3704 PHE 0.032 0.001 PHE G4922 TYR 0.032 0.001 TYR I1712 ARG 0.004 0.000 ARG E1680 *********************** 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 1522 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 1101 time to evaluate : 9.396 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 26 TYR cc_start: 0.8137 (p90) cc_final: 0.7865 (p90) REVERT: F 66 MET cc_start: 0.8570 (ttt) cc_final: 0.8055 (ttm) REVERT: F 100 ASP cc_start: 0.8503 (t0) cc_final: 0.8142 (t70) REVERT: A 26 TYR cc_start: 0.8097 (p90) cc_final: 0.7807 (p90) REVERT: A 66 MET cc_start: 0.8581 (ttt) cc_final: 0.8057 (ttm) REVERT: A 100 ASP cc_start: 0.8520 (t0) cc_final: 0.8145 (t70) REVERT: H 26 TYR cc_start: 0.8088 (p90) cc_final: 0.7746 (p90) REVERT: H 54 GLU cc_start: 0.8404 (mt-10) cc_final: 0.8002 (mp0) REVERT: H 66 MET cc_start: 0.8587 (ttt) cc_final: 0.7933 (ttm) REVERT: H 100 ASP cc_start: 0.8544 (t0) cc_final: 0.8170 (t70) REVERT: J 29 MET cc_start: 0.7923 (tpt) cc_final: 0.7529 (tpt) REVERT: J 32 ASN cc_start: 0.9014 (t0) cc_final: 0.8621 (t0) REVERT: J 65 GLN cc_start: 0.7891 (mt0) cc_final: 0.7516 (mp10) REVERT: J 66 MET cc_start: 0.8738 (ttt) cc_final: 0.8318 (ttm) REVERT: J 100 ASP cc_start: 0.8567 (t0) cc_final: 0.8143 (t70) REVERT: B 19 GLU cc_start: 0.8405 (mt-10) cc_final: 0.7516 (mt-10) REVERT: B 70 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7151 (tp30) REVERT: B 177 GLU cc_start: 0.7956 (mp0) cc_final: 0.7648 (mp0) REVERT: B 473 ASN cc_start: 0.8934 (t0) cc_final: 0.8682 (t0) REVERT: B 631 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8313 (mm) REVERT: B 664 PHE cc_start: 0.6259 (m-10) cc_final: 0.5698 (m-10) REVERT: B 924 MET cc_start: 0.5830 (mmp) cc_final: 0.5229 (ptt) REVERT: B 1100 MET cc_start: 0.7273 (mtm) cc_final: 0.6556 (mpp) REVERT: B 1152 MET cc_start: 0.7820 (mmm) cc_final: 0.7539 (mmm) REVERT: B 1652 GLU cc_start: 0.8493 (tt0) cc_final: 0.7913 (tm-30) REVERT: B 1730 MET cc_start: 0.8453 (mmt) cc_final: 0.8049 (mmt) REVERT: B 1837 GLN cc_start: 0.8434 (tt0) cc_final: 0.7851 (tp40) REVERT: B 1860 LYS cc_start: 0.9472 (ttmt) cc_final: 0.9268 (mtmt) REVERT: B 1939 MET cc_start: 0.8999 (ttm) cc_final: 0.8698 (ttm) REVERT: B 2140 ARG cc_start: 0.8805 (mtm-85) cc_final: 0.8276 (mtm-85) REVERT: B 2178 MET cc_start: 0.8397 (tpp) cc_final: 0.7990 (tpp) REVERT: B 2198 MET cc_start: 0.9046 (mmp) cc_final: 0.8403 (mmp) REVERT: B 2203 MET cc_start: 0.9469 (mtm) cc_final: 0.8151 (mtm) REVERT: B 2423 MET cc_start: 0.8172 (ppp) cc_final: 0.7758 (tmm) REVERT: B 3703 LEU cc_start: 0.9453 (mt) cc_final: 0.9226 (mt) REVERT: B 3729 MET cc_start: 0.9217 (mtm) cc_final: 0.8911 (mtm) REVERT: B 3758 MET cc_start: 0.8182 (tmm) cc_final: 0.7796 (tmm) REVERT: B 3805 LEU cc_start: 0.9248 (OUTLIER) cc_final: 0.8846 (pp) REVERT: B 3930 ILE cc_start: 0.9345 (OUTLIER) cc_final: 0.9048 (tp) REVERT: B 4018 ASP cc_start: 0.8638 (m-30) cc_final: 0.8105 (t0) REVERT: B 4196 GLU cc_start: 0.8481 (tm-30) cc_final: 0.8132 (tm-30) REVERT: B 4796 MET cc_start: 0.9096 (tpp) cc_final: 0.8728 (tpp) REVERT: B 4868 ASP cc_start: 0.7682 (t70) cc_final: 0.7424 (m-30) REVERT: B 4874 MET cc_start: 0.7546 (mmm) cc_final: 0.7235 (mmm) REVERT: B 4949 GLN cc_start: 0.8898 (tp-100) cc_final: 0.8630 (tp-100) REVERT: E 19 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7577 (mt-10) REVERT: E 70 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7199 (tp30) REVERT: E 445 LEU cc_start: 0.9493 (OUTLIER) cc_final: 0.9290 (mm) REVERT: E 473 ASN cc_start: 0.8928 (t0) cc_final: 0.8678 (t0) REVERT: E 631 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8301 (mm) REVERT: E 664 PHE cc_start: 0.6239 (m-10) cc_final: 0.5673 (m-80) REVERT: E 924 MET cc_start: 0.5554 (mmp) cc_final: 0.5170 (ptt) REVERT: E 1100 MET cc_start: 0.7364 (mtm) cc_final: 0.6638 (mpp) REVERT: E 1152 MET cc_start: 0.7848 (mmm) cc_final: 0.7545 (mmm) REVERT: E 1652 GLU cc_start: 0.8385 (tt0) cc_final: 0.7768 (tm-30) REVERT: E 1668 ARG cc_start: 0.8550 (OUTLIER) cc_final: 0.8300 (ttp-110) REVERT: E 1730 MET cc_start: 0.8451 (mmt) cc_final: 0.8068 (mmt) REVERT: E 1837 GLN cc_start: 0.8412 (tt0) cc_final: 0.7903 (tp40) REVERT: E 1840 PRO cc_start: 0.8368 (OUTLIER) cc_final: 0.8145 (Cg_endo) REVERT: E 1860 LYS cc_start: 0.9462 (ttmt) cc_final: 0.9249 (mtmt) REVERT: E 1939 MET cc_start: 0.9006 (ttm) cc_final: 0.8720 (ttm) REVERT: E 2140 ARG cc_start: 0.8807 (mtm-85) cc_final: 0.8339 (mtp-110) REVERT: E 2178 MET cc_start: 0.8433 (tpp) cc_final: 0.8108 (tpp) REVERT: E 2198 MET cc_start: 0.9018 (mmp) cc_final: 0.8493 (mmt) REVERT: E 2228 MET cc_start: 0.8592 (ttp) cc_final: 0.8223 (tmm) REVERT: E 2423 MET cc_start: 0.8175 (ppp) cc_final: 0.7774 (tmm) REVERT: E 3703 LEU cc_start: 0.9453 (mt) cc_final: 0.9234 (mt) REVERT: E 3729 MET cc_start: 0.9243 (mtm) cc_final: 0.8882 (mtm) REVERT: E 3805 LEU cc_start: 0.9251 (OUTLIER) cc_final: 0.8848 (pp) REVERT: E 3930 ILE cc_start: 0.9339 (OUTLIER) cc_final: 0.9082 (tp) REVERT: E 4018 ASP cc_start: 0.8670 (m-30) cc_final: 0.8126 (t0) REVERT: E 4196 GLU cc_start: 0.8510 (tm-30) cc_final: 0.8152 (tm-30) REVERT: E 4558 ASN cc_start: 0.8749 (OUTLIER) cc_final: 0.8405 (p0) REVERT: E 4796 MET cc_start: 0.9104 (tpp) cc_final: 0.8715 (tpp) REVERT: E 4868 ASP cc_start: 0.7811 (t70) cc_final: 0.7437 (m-30) REVERT: E 4949 GLN cc_start: 0.8917 (tp-100) cc_final: 0.8656 (tp-100) REVERT: I 19 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7428 (mt-10) REVERT: I 32 GLN cc_start: 0.7202 (OUTLIER) cc_final: 0.6977 (tp-100) REVERT: I 70 GLU cc_start: 0.7696 (mm-30) cc_final: 0.7195 (tp30) REVERT: I 179 TYR cc_start: 0.7535 (m-80) cc_final: 0.7298 (m-80) REVERT: I 196 MET cc_start: 0.7791 (mmm) cc_final: 0.7423 (mmp) REVERT: I 473 ASN cc_start: 0.8899 (t0) cc_final: 0.8647 (t0) REVERT: I 924 MET cc_start: 0.6062 (mmp) cc_final: 0.5419 (ptt) REVERT: I 1100 MET cc_start: 0.7389 (mtm) cc_final: 0.6624 (mpp) REVERT: I 1152 MET cc_start: 0.7803 (mmm) cc_final: 0.7496 (mmm) REVERT: I 1636 MET cc_start: 0.8525 (ppp) cc_final: 0.7950 (ppp) REVERT: I 1730 MET cc_start: 0.8100 (mmt) cc_final: 0.7719 (mmt) REVERT: I 1840 PRO cc_start: 0.8356 (OUTLIER) cc_final: 0.8136 (Cg_endo) REVERT: I 1860 LYS cc_start: 0.9465 (ttmt) cc_final: 0.9260 (mtmt) REVERT: I 1939 MET cc_start: 0.9019 (ttm) cc_final: 0.8718 (ttm) REVERT: I 2140 ARG cc_start: 0.8817 (mtm-85) cc_final: 0.8312 (mtm-85) REVERT: I 2178 MET cc_start: 0.8363 (tmm) cc_final: 0.8157 (tmm) REVERT: I 2228 MET cc_start: 0.8532 (ttp) cc_final: 0.8219 (ppp) REVERT: I 2423 MET cc_start: 0.8167 (ppp) cc_final: 0.7746 (tmm) REVERT: I 3703 LEU cc_start: 0.9448 (mt) cc_final: 0.9220 (mt) REVERT: I 3729 MET cc_start: 0.9237 (mtm) cc_final: 0.8787 (mtm) REVERT: I 3805 LEU cc_start: 0.9261 (OUTLIER) cc_final: 0.8874 (pp) REVERT: I 4018 ASP cc_start: 0.8673 (m-30) cc_final: 0.8119 (t0) REVERT: I 4196 GLU cc_start: 0.8477 (tm-30) cc_final: 0.8127 (tm-30) REVERT: I 4796 MET cc_start: 0.9081 (tpp) cc_final: 0.8700 (tpp) REVERT: I 4949 GLN cc_start: 0.8895 (tp-100) cc_final: 0.8633 (tp-100) REVERT: G 19 GLU cc_start: 0.8440 (mt-10) cc_final: 0.7519 (mt-10) REVERT: G 70 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7195 (tp30) REVERT: G 473 ASN cc_start: 0.8922 (t0) cc_final: 0.8668 (t0) REVERT: G 631 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.8287 (mm) REVERT: G 664 PHE cc_start: 0.6371 (m-10) cc_final: 0.5867 (m-10) REVERT: G 924 MET cc_start: 0.5586 (mmp) cc_final: 0.5168 (ptt) REVERT: G 1100 MET cc_start: 0.7458 (mtm) cc_final: 0.6697 (mpp) REVERT: G 1152 MET cc_start: 0.7817 (mmm) cc_final: 0.7560 (mmm) REVERT: G 1181 GLU cc_start: 0.6697 (pp20) cc_final: 0.6463 (pp20) REVERT: G 1636 MET cc_start: 0.8673 (ppp) cc_final: 0.8163 (ppp) REVERT: G 1939 MET cc_start: 0.9022 (ttm) cc_final: 0.8730 (ttm) REVERT: G 2140 ARG cc_start: 0.8833 (mtm-85) cc_final: 0.8360 (mtp-110) REVERT: G 2178 MET cc_start: 0.8172 (tpp) cc_final: 0.7885 (tpp) REVERT: G 2198 MET cc_start: 0.9047 (mmp) cc_final: 0.8398 (mmp) REVERT: G 2203 MET cc_start: 0.9407 (mtm) cc_final: 0.8088 (mtm) REVERT: G 2423 MET cc_start: 0.8088 (ppp) cc_final: 0.7683 (tmm) REVERT: G 3703 LEU cc_start: 0.9452 (mt) cc_final: 0.9230 (mt) REVERT: G 3729 MET cc_start: 0.9248 (mtm) cc_final: 0.8866 (mtm) REVERT: G 3759 GLU cc_start: 0.8996 (mt-10) cc_final: 0.8719 (mt-10) REVERT: G 3805 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8846 (pp) REVERT: G 3955 MET cc_start: 0.9008 (OUTLIER) cc_final: 0.8805 (mmm) REVERT: G 4018 ASP cc_start: 0.8615 (m-30) cc_final: 0.8052 (t0) REVERT: G 4044 MET cc_start: 0.9447 (mmm) cc_final: 0.9245 (tpp) REVERT: G 4196 GLU cc_start: 0.8541 (tm-30) cc_final: 0.8166 (tm-30) REVERT: G 4796 MET cc_start: 0.9085 (tpp) cc_final: 0.8704 (tpp) REVERT: G 4949 GLN cc_start: 0.8903 (tp-100) cc_final: 0.8649 (tp-100) outliers start: 421 outliers final: 321 residues processed: 1422 average time/residue: 0.9784 time to fit residues: 2528.2592 Evaluate side-chains 1380 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 337 poor density : 1043 time to evaluate : 9.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain J residue 96 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 464 LYS Chi-restraints excluded: chain B residue 520 ASN Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 668 VAL Chi-restraints excluded: chain B residue 674 PHE Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 948 ASP Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1257 VAL Chi-restraints excluded: chain B residue 1595 LEU Chi-restraints excluded: chain B residue 1636 MET Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2117 VAL Chi-restraints excluded: chain B residue 2165 LEU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2252 ASP Chi-restraints excluded: chain B residue 2256 TYR Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 3654 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3832 ILE Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3930 ILE Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4028 LEU Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4914 VAL Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4969 ASP Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 443 LEU Chi-restraints excluded: chain E residue 445 LEU Chi-restraints excluded: chain E residue 464 LYS Chi-restraints excluded: chain E residue 520 ASN Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 668 VAL Chi-restraints excluded: chain E residue 674 PHE Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 948 ASP Chi-restraints excluded: chain E residue 1168 VAL Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1257 VAL Chi-restraints excluded: chain E residue 1595 LEU Chi-restraints excluded: chain E residue 1636 MET Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1840 PRO Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2117 VAL Chi-restraints excluded: chain E residue 2165 LEU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2256 TYR Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3654 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3930 ILE Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4691 GLN Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4832 HIS Chi-restraints excluded: chain E residue 4914 VAL Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 331 VAL Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 674 PHE Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 948 ASP Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1228 ILE Chi-restraints excluded: chain I residue 1257 VAL Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1840 PRO Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2117 VAL Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2256 TYR Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3930 ILE Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4577 LEU Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4691 GLN Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 464 LYS Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 668 VAL Chi-restraints excluded: chain G residue 674 PHE Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 840 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 948 ASP Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1257 VAL Chi-restraints excluded: chain G residue 1595 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2117 VAL Chi-restraints excluded: chain G residue 2165 LEU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2256 TYR Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 3654 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3930 ILE Chi-restraints excluded: chain G residue 3955 MET Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4184 MET Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4638 TYR Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4691 GLN Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4969 ASP Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 5002 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 21 optimal weight: 30.0000 chunk 32 optimal weight: 20.0000 chunk 38 optimal weight: 0.0870 chunk 24 optimal weight: 5.9990 chunk 23 optimal weight: 2.9990 chunk 17 optimal weight: 4.9990 chunk 15 optimal weight: 20.0000 chunk 11 optimal weight: 30.0000 chunk 7 optimal weight: 4.9990 chunk 26 optimal weight: 5.9990 chunk 19 optimal weight: 1.9990 overall best weight: 3.0166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 465 GLN ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2193 GLN ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 465 GLN ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 866 HIS ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2193 GLN E3896 ASN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 465 GLN ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3946 GLN ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 465 GLN ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G2193 GLN ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7744 moved from start: 0.4603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 123012 Z= 0.220 Angle : 0.665 13.134 167720 Z= 0.327 Chirality : 0.040 0.532 19600 Planarity : 0.004 0.079 22092 Dihedral : 5.486 50.382 18080 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 11.70 Ramachandran Plot: Outliers : 0.16 % Allowed : 11.40 % Favored : 88.45 % Rotamer: Outliers : 4.08 % Allowed : 15.26 % Favored : 80.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.09 % 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: 0.11 (0.07), residues: 5704 sheet: -1.09 (0.17), residues: 1072 loop : -2.71 (0.07), residues: 6580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B2886 HIS 0.006 0.001 HIS B 597 PHE 0.037 0.001 PHE I4922 TYR 0.030 0.001 TYR G1712 ARG 0.004 0.000 ARG E1680 *********************** 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 1509 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 421 poor density : 1088 time to evaluate : 9.648 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: F 26 TYR cc_start: 0.8102 (p90) cc_final: 0.7815 (p90) REVERT: F 66 MET cc_start: 0.8604 (ttt) cc_final: 0.8107 (ttm) REVERT: F 73 LYS cc_start: 0.8895 (tmtt) cc_final: 0.8419 (tmtt) REVERT: F 100 ASP cc_start: 0.8536 (t0) cc_final: 0.8134 (t70) REVERT: A 26 TYR cc_start: 0.8168 (p90) cc_final: 0.7860 (p90) REVERT: A 66 MET cc_start: 0.8604 (ttt) cc_final: 0.8094 (ttm) REVERT: A 73 LYS cc_start: 0.8874 (tmtt) cc_final: 0.8384 (tmtt) REVERT: A 100 ASP cc_start: 0.8572 (t0) cc_final: 0.8151 (t70) REVERT: H 26 TYR cc_start: 0.8085 (p90) cc_final: 0.7739 (p90) REVERT: H 100 ASP cc_start: 0.8562 (t0) cc_final: 0.8156 (t70) REVERT: J 29 MET cc_start: 0.7943 (tpt) cc_final: 0.7594 (tpt) REVERT: J 32 ASN cc_start: 0.8946 (t0) cc_final: 0.8507 (t0) REVERT: J 65 GLN cc_start: 0.7867 (mt0) cc_final: 0.7429 (mp10) REVERT: J 66 MET cc_start: 0.8710 (ttt) cc_final: 0.8337 (ttm) REVERT: J 100 ASP cc_start: 0.8583 (t0) cc_final: 0.8115 (t70) REVERT: B 19 GLU cc_start: 0.8395 (mt-10) cc_final: 0.7473 (mt-10) REVERT: B 70 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7184 (tp30) REVERT: B 473 ASN cc_start: 0.8940 (t0) cc_final: 0.8629 (t0) REVERT: B 631 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8359 (mm) REVERT: B 664 PHE cc_start: 0.6179 (m-10) cc_final: 0.5764 (m-10) REVERT: B 1100 MET cc_start: 0.7288 (mtm) cc_final: 0.6552 (mpp) REVERT: B 1181 GLU cc_start: 0.6672 (pp20) cc_final: 0.6457 (pp20) REVERT: B 1608 MET cc_start: 0.9060 (ttm) cc_final: 0.8585 (mtm) REVERT: B 1652 GLU cc_start: 0.8510 (tt0) cc_final: 0.7897 (tm-30) REVERT: B 1730 MET cc_start: 0.8366 (mmt) cc_final: 0.8067 (mmt) REVERT: B 1837 GLN cc_start: 0.8443 (tt0) cc_final: 0.7832 (tp40) REVERT: B 1939 MET cc_start: 0.8981 (ttm) cc_final: 0.8694 (ttm) REVERT: B 2140 ARG cc_start: 0.8819 (mtm-85) cc_final: 0.8328 (mtm-85) REVERT: B 2198 MET cc_start: 0.9062 (mmp) cc_final: 0.8414 (mmp) REVERT: B 2203 MET cc_start: 0.9436 (mtm) cc_final: 0.8161 (mtm) REVERT: B 2228 MET cc_start: 0.8574 (tmm) cc_final: 0.8219 (tmm) REVERT: B 2423 MET cc_start: 0.8154 (ppp) cc_final: 0.7750 (tmm) REVERT: B 3703 LEU cc_start: 0.9453 (mt) cc_final: 0.9221 (mt) REVERT: B 3729 MET cc_start: 0.9217 (mtm) cc_final: 0.8950 (mtm) REVERT: B 3758 MET cc_start: 0.8061 (tmm) cc_final: 0.7778 (tmm) REVERT: B 3805 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8963 (pp) REVERT: B 3903 LEU cc_start: 0.9657 (OUTLIER) cc_final: 0.9398 (mp) REVERT: B 4018 ASP cc_start: 0.8728 (m-30) cc_final: 0.8126 (t0) REVERT: B 4196 GLU cc_start: 0.8463 (tm-30) cc_final: 0.8118 (tm-30) REVERT: B 4777 ILE cc_start: 0.9576 (mt) cc_final: 0.9345 (tp) REVERT: B 4796 MET cc_start: 0.9093 (tpp) cc_final: 0.8720 (tpp) REVERT: B 4868 ASP cc_start: 0.7799 (t70) cc_final: 0.7427 (m-30) REVERT: B 4874 MET cc_start: 0.7562 (mmm) cc_final: 0.7253 (mmm) REVERT: B 4949 GLN cc_start: 0.8899 (tp-100) cc_final: 0.8658 (tp-100) REVERT: B 5016 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8141 (tp30) REVERT: E 70 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7190 (tp30) REVERT: E 334 MET cc_start: 0.7686 (mmt) cc_final: 0.7483 (mmt) REVERT: E 473 ASN cc_start: 0.8937 (t0) cc_final: 0.8626 (t0) REVERT: E 631 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.8305 (mm) REVERT: E 924 MET cc_start: 0.5440 (mmp) cc_final: 0.5092 (ptt) REVERT: E 1100 MET cc_start: 0.7385 (mtm) cc_final: 0.6648 (mpp) REVERT: E 1181 GLU cc_start: 0.6688 (pp20) cc_final: 0.6480 (pp20) REVERT: E 1608 MET cc_start: 0.9035 (ttm) cc_final: 0.8552 (mtm) REVERT: E 1652 GLU cc_start: 0.8378 (tt0) cc_final: 0.7810 (tm-30) REVERT: E 1668 ARG cc_start: 0.8526 (OUTLIER) cc_final: 0.8309 (ttp-110) REVERT: E 1730 MET cc_start: 0.8387 (mmt) cc_final: 0.8077 (mmt) REVERT: E 1837 GLN cc_start: 0.8417 (tt0) cc_final: 0.7942 (tp40) REVERT: E 1860 LYS cc_start: 0.9447 (ttmt) cc_final: 0.9230 (mtmt) REVERT: E 1939 MET cc_start: 0.9002 (ttm) cc_final: 0.8706 (ttm) REVERT: E 2140 ARG cc_start: 0.8812 (mtm-85) cc_final: 0.8324 (mtm-85) REVERT: E 2178 MET cc_start: 0.8424 (tpp) cc_final: 0.8103 (tpp) REVERT: E 2198 MET cc_start: 0.8985 (mmp) cc_final: 0.8596 (mmt) REVERT: E 2203 MET cc_start: 0.9317 (mtm) cc_final: 0.9095 (mtm) REVERT: E 2228 MET cc_start: 0.8579 (ttp) cc_final: 0.8216 (tmm) REVERT: E 2423 MET cc_start: 0.8156 (ppp) cc_final: 0.7757 (tmm) REVERT: E 3703 LEU cc_start: 0.9454 (mt) cc_final: 0.9228 (mt) REVERT: E 3729 MET cc_start: 0.9241 (mtm) cc_final: 0.8868 (mtm) REVERT: E 3805 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8970 (pp) REVERT: E 3903 LEU cc_start: 0.9655 (OUTLIER) cc_final: 0.9401 (mp) REVERT: E 4018 ASP cc_start: 0.8605 (m-30) cc_final: 0.8149 (t0) REVERT: E 4196 GLU cc_start: 0.8479 (tm-30) cc_final: 0.8121 (tm-30) REVERT: E 4558 ASN cc_start: 0.8698 (OUTLIER) cc_final: 0.8270 (p0) REVERT: E 4639 MET cc_start: 0.7318 (tmm) cc_final: 0.7112 (tmm) REVERT: E 4796 MET cc_start: 0.9065 (tpp) cc_final: 0.8654 (tpp) REVERT: E 4868 ASP cc_start: 0.7718 (t70) cc_final: 0.7354 (m-30) REVERT: E 4944 ARG cc_start: 0.8626 (OUTLIER) cc_final: 0.8378 (ttp-170) REVERT: E 4949 GLN cc_start: 0.8903 (tp-100) cc_final: 0.8661 (tp-100) REVERT: E 5016 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8141 (tp30) REVERT: I 19 GLU cc_start: 0.8400 (mt-10) cc_final: 0.7477 (mt-10) REVERT: I 32 GLN cc_start: 0.7158 (OUTLIER) cc_final: 0.6923 (tp-100) REVERT: I 70 GLU cc_start: 0.7680 (mm-30) cc_final: 0.7184 (tp30) REVERT: I 196 MET cc_start: 0.7981 (mmm) cc_final: 0.7660 (mmp) REVERT: I 334 MET cc_start: 0.7872 (mmt) cc_final: 0.7487 (mmt) REVERT: I 473 ASN cc_start: 0.8898 (t0) cc_final: 0.8540 (t0) REVERT: I 631 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.8189 (mm) REVERT: I 664 PHE cc_start: 0.6131 (m-10) cc_final: 0.5759 (m-10) REVERT: I 1100 MET cc_start: 0.7406 (mtm) cc_final: 0.6621 (mpp) REVERT: I 1636 MET cc_start: 0.8495 (ppp) cc_final: 0.8017 (ppp) REVERT: I 1860 LYS cc_start: 0.9452 (ttmt) cc_final: 0.9241 (mtmt) REVERT: I 1939 MET cc_start: 0.9007 (ttm) cc_final: 0.8702 (ttm) REVERT: I 2140 ARG cc_start: 0.8809 (mtm-85) cc_final: 0.8320 (mtm-85) REVERT: I 2423 MET cc_start: 0.8125 (ppp) cc_final: 0.7705 (tmm) REVERT: I 3703 LEU cc_start: 0.9448 (mt) cc_final: 0.9157 (tt) REVERT: I 3729 MET cc_start: 0.9228 (mtm) cc_final: 0.8946 (mtm) REVERT: I 3755 GLU cc_start: 0.8337 (mm-30) cc_final: 0.8119 (mm-30) REVERT: I 3758 MET cc_start: 0.7564 (tmm) cc_final: 0.7363 (tmm) REVERT: I 3805 LEU cc_start: 0.9247 (OUTLIER) cc_final: 0.8975 (pp) REVERT: I 3903 LEU cc_start: 0.9652 (OUTLIER) cc_final: 0.9390 (mp) REVERT: I 4018 ASP cc_start: 0.8556 (m-30) cc_final: 0.8069 (t0) REVERT: I 4196 GLU cc_start: 0.8460 (tm-30) cc_final: 0.8109 (tm-30) REVERT: I 4777 ILE cc_start: 0.9575 (mt) cc_final: 0.9340 (tp) REVERT: I 4796 MET cc_start: 0.9057 (tpp) cc_final: 0.8689 (tpp) REVERT: I 4949 GLN cc_start: 0.8896 (tp-100) cc_final: 0.8667 (tp-100) REVERT: I 5016 GLU cc_start: 0.8447 (mm-30) cc_final: 0.8130 (tp30) REVERT: G 19 GLU cc_start: 0.8419 (mt-10) cc_final: 0.7483 (mt-10) REVERT: G 70 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7192 (tp30) REVERT: G 473 ASN cc_start: 0.8927 (t0) cc_final: 0.8616 (t0) REVERT: G 631 LEU cc_start: 0.8559 (OUTLIER) cc_final: 0.8297 (mm) REVERT: G 924 MET cc_start: 0.5516 (mmp) cc_final: 0.5113 (ptt) REVERT: G 1100 MET cc_start: 0.7453 (mtm) cc_final: 0.6682 (mpp) REVERT: G 1152 MET cc_start: 0.7786 (mmm) cc_final: 0.7580 (mmm) REVERT: G 1608 MET cc_start: 0.9021 (ttm) cc_final: 0.8545 (mtm) REVERT: G 1636 MET cc_start: 0.8564 (ppp) cc_final: 0.7970 (ppp) REVERT: G 1939 MET cc_start: 0.9021 (ttm) cc_final: 0.8711 (ttm) REVERT: G 2140 ARG cc_start: 0.8815 (mtm-85) cc_final: 0.8305 (mtm-85) REVERT: G 2198 MET cc_start: 0.9072 (mmp) cc_final: 0.8406 (mmp) REVERT: G 2203 MET cc_start: 0.9397 (OUTLIER) cc_final: 0.8084 (mtm) REVERT: G 2228 MET cc_start: 0.8624 (tmm) cc_final: 0.8165 (tmm) REVERT: G 2423 MET cc_start: 0.8110 (ppp) cc_final: 0.7711 (tmm) REVERT: G 3703 LEU cc_start: 0.9445 (mt) cc_final: 0.9218 (mt) REVERT: G 3729 MET cc_start: 0.9219 (mtm) cc_final: 0.8818 (mtm) REVERT: G 3759 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8716 (mt-10) REVERT: G 3805 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8962 (pp) REVERT: G 3903 LEU cc_start: 0.9650 (OUTLIER) cc_final: 0.9383 (mp) REVERT: G 3955 MET cc_start: 0.8998 (OUTLIER) cc_final: 0.8784 (mmm) REVERT: G 4018 ASP cc_start: 0.8597 (m-30) cc_final: 0.8061 (t0) REVERT: G 4196 GLU cc_start: 0.8543 (tm-30) cc_final: 0.8163 (tm-30) REVERT: G 4777 ILE cc_start: 0.9563 (mt) cc_final: 0.9356 (tp) REVERT: G 4796 MET cc_start: 0.9055 (tpp) cc_final: 0.8675 (tpp) REVERT: G 4868 ASP cc_start: 0.7697 (t70) cc_final: 0.7357 (m-30) REVERT: G 4944 ARG cc_start: 0.8641 (OUTLIER) cc_final: 0.8400 (ttp-170) REVERT: G 4949 GLN cc_start: 0.8887 (tp-100) cc_final: 0.8663 (tp-100) REVERT: G 5016 GLU cc_start: 0.8440 (mm-30) cc_final: 0.8142 (tp30) outliers start: 421 outliers final: 341 residues processed: 1418 average time/residue: 0.9247 time to fit residues: 2376.7772 Evaluate side-chains 1406 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1046 time to evaluate : 9.397 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 32 ASN Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 464 LYS Chi-restraints excluded: chain B residue 520 ASN Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 605 SER Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 668 VAL Chi-restraints excluded: chain B residue 674 PHE Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 840 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 948 ASP Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1251 GLU Chi-restraints excluded: chain B residue 1257 VAL Chi-restraints excluded: chain B residue 1595 LEU Chi-restraints excluded: chain B residue 1636 MET Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2117 VAL Chi-restraints excluded: chain B residue 2165 LEU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2211 MET Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2256 TYR Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2377 LEU Chi-restraints excluded: chain B residue 3654 LEU Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3903 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3938 SER Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4028 LEU Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4064 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4645 CYS Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4969 ASP Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 65 CYS Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 464 LYS Chi-restraints excluded: chain E residue 520 ASN Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 599 VAL Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 668 VAL Chi-restraints excluded: chain E residue 674 PHE Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 737 LEU Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 948 ASP Chi-restraints excluded: chain E residue 1168 VAL Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1257 VAL Chi-restraints excluded: chain E residue 1595 LEU Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1835 GLU Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2117 VAL Chi-restraints excluded: chain E residue 2165 LEU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2254 LEU Chi-restraints excluded: chain E residue 2256 TYR Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3654 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3903 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3938 SER Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4235 VAL Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4691 GLN Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4832 HIS Chi-restraints excluded: chain E residue 4944 ARG Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 65 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 331 VAL Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 418 LEU Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 631 LEU Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 840 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 948 ASP Chi-restraints excluded: chain I residue 1168 VAL Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1257 VAL Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1870 VAL Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2117 VAL Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2256 TYR Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2377 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 3903 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4577 LEU Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4691 GLN Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 635 THR Chi-restraints excluded: chain G residue 668 VAL Chi-restraints excluded: chain G residue 674 PHE Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 840 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 948 ASP Chi-restraints excluded: chain G residue 1123 VAL Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1257 VAL Chi-restraints excluded: chain G residue 1595 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2117 VAL Chi-restraints excluded: chain G residue 2165 LEU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2203 MET Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2256 TYR Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2377 LEU Chi-restraints excluded: chain G residue 3654 LEU Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3903 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3955 MET Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4235 VAL Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4691 GLN Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4944 ARG Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 5002 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 9.9990 chunk 30 optimal weight: 30.0000 chunk 35 optimal weight: 7.9990 chunk 36 optimal weight: 2.9990 chunk 33 optimal weight: 10.0000 chunk 21 optimal weight: 30.0000 chunk 15 optimal weight: 8.9990 chunk 28 optimal weight: 5.9990 chunk 11 optimal weight: 30.0000 chunk 32 optimal weight: 9.9990 chunk 23 optimal weight: 9.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2291 GLN ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3771 HIS ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2291 GLN ** E2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3771 HIS ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 866 HIS ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I2193 GLN I2291 GLN ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3771 HIS ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 624 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G3771 HIS ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7816 moved from start: 0.4983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.101 123012 Z= 0.441 Angle : 0.830 14.129 167720 Z= 0.411 Chirality : 0.045 0.634 19600 Planarity : 0.005 0.085 22092 Dihedral : 6.048 50.199 18080 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 15.29 Ramachandran Plot: Outliers : 0.14 % Allowed : 13.54 % Favored : 86.32 % Rotamer: Outliers : 4.68 % Allowed : 15.35 % Favored : 79.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.12 % 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: -2.37 (0.07), residues: 13356 helix: -0.29 (0.07), residues: 5804 sheet: -1.47 (0.16), residues: 1164 loop : -2.90 (0.07), residues: 6388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP I3661 HIS 0.010 0.002 HIS B 720 PHE 0.038 0.002 PHE E4922 TYR 0.033 0.002 TYR I1712 ARG 0.005 0.001 ARG G1708 *********************** 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 1479 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 483 poor density : 996 time to evaluate : 9.469 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 66 MET cc_start: 0.8691 (ttt) cc_final: 0.8375 (ttt) REVERT: F 100 ASP cc_start: 0.8600 (t0) cc_final: 0.8181 (t70) REVERT: A 66 MET cc_start: 0.8683 (ttt) cc_final: 0.8389 (ttt) REVERT: A 100 ASP cc_start: 0.8583 (t0) cc_final: 0.8187 (t70) REVERT: H 100 ASP cc_start: 0.8632 (t0) cc_final: 0.8231 (t70) REVERT: J 32 ASN cc_start: 0.8929 (t0) cc_final: 0.8531 (t0) REVERT: J 65 GLN cc_start: 0.7861 (mt0) cc_final: 0.7469 (mp10) REVERT: J 100 ASP cc_start: 0.8634 (t0) cc_final: 0.8172 (t70) REVERT: B 19 GLU cc_start: 0.8550 (mt-10) cc_final: 0.7621 (mt-10) REVERT: B 70 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7269 (tp30) REVERT: B 334 MET cc_start: 0.7654 (mmt) cc_final: 0.7407 (mmt) REVERT: B 473 ASN cc_start: 0.8916 (t0) cc_final: 0.8626 (t0) REVERT: B 631 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8225 (mm) REVERT: B 924 MET cc_start: 0.6278 (mmp) cc_final: 0.5631 (ptt) REVERT: B 1100 MET cc_start: 0.7341 (mtm) cc_final: 0.6560 (mpp) REVERT: B 1152 MET cc_start: 0.8015 (mmm) cc_final: 0.7811 (mmm) REVERT: B 1254 HIS cc_start: 0.8619 (OUTLIER) cc_final: 0.7816 (p90) REVERT: B 1608 MET cc_start: 0.9105 (ttm) cc_final: 0.8729 (mtm) REVERT: B 1652 GLU cc_start: 0.8442 (tt0) cc_final: 0.7845 (tm-30) REVERT: B 1730 MET cc_start: 0.8467 (mmt) cc_final: 0.8171 (mmt) REVERT: B 1735 ILE cc_start: 0.8887 (OUTLIER) cc_final: 0.8615 (mp) REVERT: B 1939 MET cc_start: 0.8977 (ttm) cc_final: 0.8696 (ttm) REVERT: B 2140 ARG cc_start: 0.8945 (mtm-85) cc_final: 0.8377 (mtm-85) REVERT: B 2198 MET cc_start: 0.9124 (mmp) cc_final: 0.8435 (mmp) REVERT: B 2203 MET cc_start: 0.9479 (OUTLIER) cc_final: 0.8149 (mtm) REVERT: B 2228 MET cc_start: 0.8476 (tmm) cc_final: 0.8098 (tmm) REVERT: B 2423 MET cc_start: 0.8183 (ppp) cc_final: 0.7788 (tmm) REVERT: B 3703 LEU cc_start: 0.9549 (mt) cc_final: 0.9254 (tt) REVERT: B 3755 GLU cc_start: 0.8337 (mm-30) cc_final: 0.8105 (mm-30) REVERT: B 3759 GLU cc_start: 0.9045 (mt-10) cc_final: 0.8715 (mt-10) REVERT: B 3805 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9020 (pp) REVERT: B 3903 LEU cc_start: 0.9643 (OUTLIER) cc_final: 0.9395 (mp) REVERT: B 4018 ASP cc_start: 0.8766 (m-30) cc_final: 0.8304 (t0) REVERT: B 4053 SER cc_start: 0.9444 (m) cc_final: 0.9238 (p) REVERT: B 4196 GLU cc_start: 0.8563 (tm-30) cc_final: 0.8215 (tm-30) REVERT: B 4787 ASN cc_start: 0.8490 (m-40) cc_final: 0.8270 (t0) REVERT: B 4796 MET cc_start: 0.9167 (tpp) cc_final: 0.8757 (tpp) REVERT: B 4868 ASP cc_start: 0.7643 (t70) cc_final: 0.7366 (m-30) REVERT: B 4874 MET cc_start: 0.7774 (mmm) cc_final: 0.7439 (mmm) REVERT: B 4944 ARG cc_start: 0.8755 (OUTLIER) cc_final: 0.8540 (ttp-170) REVERT: E 473 ASN cc_start: 0.8908 (t0) cc_final: 0.8622 (t0) REVERT: E 631 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8323 (mm) REVERT: E 924 MET cc_start: 0.5600 (mmp) cc_final: 0.5230 (ptt) REVERT: E 1100 MET cc_start: 0.7387 (mtm) cc_final: 0.6582 (mpp) REVERT: E 1254 HIS cc_start: 0.8608 (OUTLIER) cc_final: 0.7868 (p90) REVERT: E 1608 MET cc_start: 0.9067 (ttm) cc_final: 0.8700 (mtm) REVERT: E 1652 GLU cc_start: 0.8371 (tt0) cc_final: 0.7748 (tm-30) REVERT: E 1730 MET cc_start: 0.8504 (mmt) cc_final: 0.8175 (mmt) REVERT: E 1735 ILE cc_start: 0.8947 (OUTLIER) cc_final: 0.8694 (mp) REVERT: E 1837 GLN cc_start: 0.8655 (tt0) cc_final: 0.8044 (tp40) REVERT: E 1939 MET cc_start: 0.9023 (ttm) cc_final: 0.8692 (ttm) REVERT: E 2105 TRP cc_start: 0.8787 (OUTLIER) cc_final: 0.8467 (m-10) REVERT: E 2140 ARG cc_start: 0.8943 (mtm-85) cc_final: 0.8391 (mtm-85) REVERT: E 2178 MET cc_start: 0.8444 (tpp) cc_final: 0.8109 (tpp) REVERT: E 2198 MET cc_start: 0.9051 (mmp) cc_final: 0.8622 (mmt) REVERT: E 2228 MET cc_start: 0.8641 (ttp) cc_final: 0.8384 (tmm) REVERT: E 2423 MET cc_start: 0.8217 (ppp) cc_final: 0.7832 (tmm) REVERT: E 3703 LEU cc_start: 0.9551 (mt) cc_final: 0.9250 (tt) REVERT: E 3729 MET cc_start: 0.9217 (mtm) cc_final: 0.9007 (mtm) REVERT: E 3759 GLU cc_start: 0.9019 (mt-10) cc_final: 0.8791 (mt-10) REVERT: E 3805 LEU cc_start: 0.9302 (OUTLIER) cc_final: 0.9025 (pp) REVERT: E 3903 LEU cc_start: 0.9632 (OUTLIER) cc_final: 0.9387 (mp) REVERT: E 4018 ASP cc_start: 0.8712 (m-30) cc_final: 0.8270 (t0) REVERT: E 4196 GLU cc_start: 0.8584 (tm-30) cc_final: 0.8224 (tm-30) REVERT: E 4558 ASN cc_start: 0.8751 (OUTLIER) cc_final: 0.8333 (p0) REVERT: E 4577 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8963 (tt) REVERT: E 4796 MET cc_start: 0.9167 (tpp) cc_final: 0.8730 (tpp) REVERT: E 4868 ASP cc_start: 0.7582 (t70) cc_final: 0.7327 (m-30) REVERT: E 4901 ILE cc_start: 0.8253 (OUTLIER) cc_final: 0.7783 (tt) REVERT: E 4944 ARG cc_start: 0.8761 (OUTLIER) cc_final: 0.8547 (ttp-170) REVERT: I 19 GLU cc_start: 0.8505 (mt-10) cc_final: 0.7587 (mt-10) REVERT: I 32 GLN cc_start: 0.7196 (OUTLIER) cc_final: 0.6957 (tp-100) REVERT: I 70 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7218 (tp30) REVERT: I 196 MET cc_start: 0.8059 (mmm) cc_final: 0.7768 (mmp) REVERT: I 334 MET cc_start: 0.7820 (mmt) cc_final: 0.7496 (mmt) REVERT: I 473 ASN cc_start: 0.8867 (t0) cc_final: 0.8579 (t0) REVERT: I 631 LEU cc_start: 0.8515 (OUTLIER) cc_final: 0.8254 (mm) REVERT: I 924 MET cc_start: 0.6205 (mmp) cc_final: 0.5563 (ptt) REVERT: I 1100 MET cc_start: 0.7401 (mtm) cc_final: 0.6612 (mpp) REVERT: I 1230 MET cc_start: 0.8750 (mmt) cc_final: 0.8444 (mmt) REVERT: I 1608 MET cc_start: 0.9164 (ttm) cc_final: 0.8740 (mtm) REVERT: I 1636 MET cc_start: 0.8441 (ppp) cc_final: 0.8073 (ppp) REVERT: I 1771 LEU cc_start: 0.9572 (OUTLIER) cc_final: 0.9363 (mm) REVERT: I 1860 LYS cc_start: 0.9472 (ttmt) cc_final: 0.9253 (mtmt) REVERT: I 1939 MET cc_start: 0.9028 (ttm) cc_final: 0.8676 (ttm) REVERT: I 2105 TRP cc_start: 0.8793 (OUTLIER) cc_final: 0.8473 (m-10) REVERT: I 2140 ARG cc_start: 0.8932 (mtm-85) cc_final: 0.8342 (mtm-85) REVERT: I 2178 MET cc_start: 0.8433 (OUTLIER) cc_final: 0.8194 (tmm) REVERT: I 2198 MET cc_start: 0.8941 (mmp) cc_final: 0.8527 (mmt) REVERT: I 2203 MET cc_start: 0.9303 (mtm) cc_final: 0.9099 (mtm) REVERT: I 2423 MET cc_start: 0.8174 (ppp) cc_final: 0.7768 (tmm) REVERT: I 3658 LYS cc_start: 0.9081 (tmtt) cc_final: 0.8842 (mmmt) REVERT: I 3703 LEU cc_start: 0.9546 (mt) cc_final: 0.9255 (tt) REVERT: I 3729 MET cc_start: 0.9230 (mtm) cc_final: 0.9007 (mtm) REVERT: I 3759 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8818 (mt-10) REVERT: I 3805 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.9035 (pp) REVERT: I 3903 LEU cc_start: 0.9641 (OUTLIER) cc_final: 0.9397 (mp) REVERT: I 4018 ASP cc_start: 0.8684 (m-30) cc_final: 0.8227 (t0) REVERT: I 4196 GLU cc_start: 0.8570 (tm-30) cc_final: 0.8218 (tm-30) REVERT: I 4796 MET cc_start: 0.9130 (tpp) cc_final: 0.8705 (tpp) REVERT: I 4868 ASP cc_start: 0.7610 (t70) cc_final: 0.7321 (m-30) REVERT: I 4944 ARG cc_start: 0.8741 (OUTLIER) cc_final: 0.8537 (ttp-170) REVERT: G 70 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7218 (tp30) REVERT: G 334 MET cc_start: 0.7675 (mmt) cc_final: 0.7412 (mmt) REVERT: G 473 ASN cc_start: 0.8904 (t0) cc_final: 0.8617 (t0) REVERT: G 631 LEU cc_start: 0.8578 (OUTLIER) cc_final: 0.8333 (mm) REVERT: G 924 MET cc_start: 0.5506 (mmp) cc_final: 0.5162 (ptt) REVERT: G 1100 MET cc_start: 0.7515 (mtm) cc_final: 0.6691 (mpp) REVERT: G 1254 HIS cc_start: 0.8617 (OUTLIER) cc_final: 0.7945 (p90) REVERT: G 1608 MET cc_start: 0.9144 (ttm) cc_final: 0.8692 (mtm) REVERT: G 1636 MET cc_start: 0.8577 (ppp) cc_final: 0.8053 (ppp) REVERT: G 1939 MET cc_start: 0.9030 (ttm) cc_final: 0.8740 (ttm) REVERT: G 2140 ARG cc_start: 0.8938 (mtm-85) cc_final: 0.8347 (mtm-85) REVERT: G 2198 MET cc_start: 0.9131 (mmp) cc_final: 0.8450 (mmp) REVERT: G 2203 MET cc_start: 0.9446 (OUTLIER) cc_final: 0.8092 (mtm) REVERT: G 2228 MET cc_start: 0.8546 (tmm) cc_final: 0.8152 (tmm) REVERT: G 2423 MET cc_start: 0.8173 (ppp) cc_final: 0.7787 (tmm) REVERT: G 3703 LEU cc_start: 0.9549 (mt) cc_final: 0.9252 (tt) REVERT: G 3729 MET cc_start: 0.9220 (mtm) cc_final: 0.8992 (mtm) REVERT: G 3759 GLU cc_start: 0.9053 (mt-10) cc_final: 0.8717 (mt-10) REVERT: G 3805 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9017 (pp) REVERT: G 3903 LEU cc_start: 0.9635 (OUTLIER) cc_final: 0.9379 (mp) REVERT: G 3955 MET cc_start: 0.9084 (OUTLIER) cc_final: 0.8678 (mmm) REVERT: G 4018 ASP cc_start: 0.8721 (m-30) cc_final: 0.8175 (t0) REVERT: G 4053 SER cc_start: 0.9419 (m) cc_final: 0.9210 (p) REVERT: G 4172 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.8200 (tp30) REVERT: G 4196 GLU cc_start: 0.8582 (tm-30) cc_final: 0.8233 (tm-30) REVERT: G 4796 MET cc_start: 0.9162 (tpp) cc_final: 0.8748 (tpp) REVERT: G 4868 ASP cc_start: 0.7579 (t70) cc_final: 0.7335 (m-30) REVERT: G 4944 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.8546 (ttp-170) outliers start: 483 outliers final: 392 residues processed: 1381 average time/residue: 0.9244 time to fit residues: 2306.4168 Evaluate side-chains 1392 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 967 time to evaluate : 9.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 32 ASN Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 18 LYS Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 32 ASN Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 43 ASN Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 65 CYS Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 443 LEU Chi-restraints excluded: chain B residue 464 LYS Chi-restraints excluded: chain B residue 520 ASN Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 668 VAL Chi-restraints excluded: chain B residue 674 PHE Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 840 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 948 ASP Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1251 GLU Chi-restraints excluded: chain B residue 1254 HIS Chi-restraints excluded: chain B residue 1257 VAL Chi-restraints excluded: chain B residue 1595 LEU Chi-restraints excluded: chain B residue 1636 MET Chi-restraints excluded: chain B residue 1653 LEU Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1735 ILE Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 1870 VAL Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2117 VAL Chi-restraints excluded: chain B residue 2165 LEU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2203 MET Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2234 ARG Chi-restraints excluded: chain B residue 2252 ASP Chi-restraints excluded: chain B residue 2256 TYR Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2377 LEU Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3832 ILE Chi-restraints excluded: chain B residue 3903 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3930 ILE Chi-restraints excluded: chain B residue 3938 SER Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 3987 ASP Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4045 VAL Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4235 VAL Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4914 VAL Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4944 ARG Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 65 CYS Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 464 LYS Chi-restraints excluded: chain E residue 520 ASN Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 563 VAL Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 599 VAL Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 647 ASN Chi-restraints excluded: chain E residue 668 VAL Chi-restraints excluded: chain E residue 674 PHE Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 737 LEU Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 840 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 948 ASP Chi-restraints excluded: chain E residue 1168 VAL Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1254 HIS Chi-restraints excluded: chain E residue 1257 VAL Chi-restraints excluded: chain E residue 1595 LEU Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1735 ILE Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1835 GLU Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1870 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 2105 TRP Chi-restraints excluded: chain E residue 2117 VAL Chi-restraints excluded: chain E residue 2165 LEU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2256 TYR Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3639 THR Chi-restraints excluded: chain E residue 3654 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3897 ASN Chi-restraints excluded: chain E residue 3903 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3930 ILE Chi-restraints excluded: chain E residue 3938 SER Chi-restraints excluded: chain E residue 3987 ASP Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4045 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4218 ILE Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4235 VAL Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4577 LEU Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4691 GLN Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4901 ILE Chi-restraints excluded: chain E residue 4914 VAL Chi-restraints excluded: chain E residue 4944 ARG Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain E residue 5002 GLU Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 65 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 331 VAL Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 418 LEU Chi-restraints excluded: chain I residue 464 LYS Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 563 VAL Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 631 LEU Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 674 PHE Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 772 ASN Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 840 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 948 ASP Chi-restraints excluded: chain I residue 1168 VAL Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1228 ILE Chi-restraints excluded: chain I residue 1257 VAL Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1771 LEU Chi-restraints excluded: chain I residue 1835 GLU Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 1870 VAL Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 2105 TRP Chi-restraints excluded: chain I residue 2117 VAL Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2178 MET Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2252 ASP Chi-restraints excluded: chain I residue 2256 TYR Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2377 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 3903 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3930 ILE Chi-restraints excluded: chain I residue 3938 SER Chi-restraints excluded: chain I residue 3987 ASP Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4045 VAL Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4235 VAL Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4691 GLN Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4814 LEU Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4944 ARG Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 65 CYS Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 262 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 491 ILE Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 563 VAL Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 635 THR Chi-restraints excluded: chain G residue 668 VAL Chi-restraints excluded: chain G residue 674 PHE Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 772 ASN Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 840 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 948 ASP Chi-restraints excluded: chain G residue 1123 VAL Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1254 HIS Chi-restraints excluded: chain G residue 1257 VAL Chi-restraints excluded: chain G residue 1595 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1870 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2117 VAL Chi-restraints excluded: chain G residue 2165 LEU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2203 MET Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2252 ASP Chi-restraints excluded: chain G residue 2256 TYR Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2377 LEU Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3903 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3930 ILE Chi-restraints excluded: chain G residue 3955 MET Chi-restraints excluded: chain G residue 3966 THR Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4045 VAL Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4172 GLU Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4235 VAL Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4691 GLN Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4814 LEU Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4944 ARG Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4977 THR Chi-restraints excluded: chain G residue 5002 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 37 optimal weight: 5.9990 chunk 23 optimal weight: 10.0000 chunk 18 optimal weight: 20.0000 chunk 26 optimal weight: 20.0000 chunk 39 optimal weight: 0.0030 chunk 36 optimal weight: 6.9990 chunk 31 optimal weight: 40.0000 chunk 3 optimal weight: 4.9990 chunk 24 optimal weight: 3.9990 chunk 19 optimal weight: 6.9990 chunk 25 optimal weight: 8.9990 overall best weight: 4.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3771 HIS ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN ** E2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3771 HIS E3896 ASN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 877 ASN ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I3771 HIS ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 877 ASN ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G3771 HIS ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7782 moved from start: 0.5036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 123012 Z= 0.286 Angle : 0.736 14.456 167720 Z= 0.361 Chirality : 0.042 0.533 19600 Planarity : 0.005 0.079 22092 Dihedral : 5.827 50.257 18080 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 13.46 Ramachandran Plot: Outliers : 0.20 % Allowed : 12.11 % Favored : 87.69 % Rotamer: Outliers : 4.33 % Allowed : 16.28 % Favored : 79.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.13 (0.07), residues: 13356 helix: -0.07 (0.07), residues: 5804 sheet: -1.29 (0.16), residues: 1080 loop : -2.81 (0.07), residues: 6472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP E3661 HIS 0.007 0.001 HIS E3704 PHE 0.044 0.002 PHE I4922 TYR 0.035 0.002 TYR G1712 ARG 0.010 0.000 ARG G2234 *********************** 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 1452 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 447 poor density : 1005 time to evaluate : 9.712 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 66 MET cc_start: 0.8640 (ttt) cc_final: 0.8363 (ttt) REVERT: F 100 ASP cc_start: 0.8585 (t0) cc_final: 0.8173 (t70) REVERT: A 66 MET cc_start: 0.8620 (ttt) cc_final: 0.8369 (ttt) REVERT: A 100 ASP cc_start: 0.8571 (t0) cc_final: 0.8161 (t70) REVERT: H 100 ASP cc_start: 0.8581 (t0) cc_final: 0.8206 (t70) REVERT: J 32 ASN cc_start: 0.8842 (t0) cc_final: 0.8425 (t0) REVERT: J 65 GLN cc_start: 0.7938 (mt0) cc_final: 0.7435 (mp10) REVERT: J 100 ASP cc_start: 0.8620 (t0) cc_final: 0.8184 (t70) REVERT: B 19 GLU cc_start: 0.8454 (mt-10) cc_final: 0.7478 (mt-10) REVERT: B 70 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7178 (tp30) REVERT: B 473 ASN cc_start: 0.8961 (t0) cc_final: 0.8688 (t0) REVERT: B 631 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8288 (mm) REVERT: B 1100 MET cc_start: 0.7360 (mtm) cc_final: 0.6536 (mpp) REVERT: B 1254 HIS cc_start: 0.8560 (OUTLIER) cc_final: 0.7731 (p90) REVERT: B 1608 MET cc_start: 0.9094 (ttm) cc_final: 0.8820 (mtm) REVERT: B 1652 GLU cc_start: 0.8427 (tt0) cc_final: 0.7835 (tm-30) REVERT: B 1735 ILE cc_start: 0.8948 (OUTLIER) cc_final: 0.8730 (mp) REVERT: B 1939 MET cc_start: 0.8994 (ttm) cc_final: 0.8715 (ttm) REVERT: B 2140 ARG cc_start: 0.8921 (mtm-85) cc_final: 0.8380 (mtm-85) REVERT: B 2198 MET cc_start: 0.9082 (mmp) cc_final: 0.8389 (mmp) REVERT: B 2203 MET cc_start: 0.9457 (OUTLIER) cc_final: 0.8132 (mtm) REVERT: B 2215 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8726 (mm) REVERT: B 2228 MET cc_start: 0.8532 (tmm) cc_final: 0.8127 (tmm) REVERT: B 2423 MET cc_start: 0.8125 (ppp) cc_final: 0.7725 (tmm) REVERT: B 3703 LEU cc_start: 0.9514 (mt) cc_final: 0.9215 (tt) REVERT: B 3729 MET cc_start: 0.9177 (mtm) cc_final: 0.8929 (mtm) REVERT: B 3759 GLU cc_start: 0.8994 (mt-10) cc_final: 0.8719 (mt-10) REVERT: B 3805 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9026 (pp) REVERT: B 3903 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9392 (mp) REVERT: B 3930 ILE cc_start: 0.9350 (OUTLIER) cc_final: 0.9045 (tp) REVERT: B 4018 ASP cc_start: 0.8725 (m-30) cc_final: 0.8278 (t0) REVERT: B 4196 GLU cc_start: 0.8511 (tm-30) cc_final: 0.8172 (tm-30) REVERT: B 4796 MET cc_start: 0.9151 (tpp) cc_final: 0.8803 (tpp) REVERT: B 4818 MET cc_start: 0.8108 (ppp) cc_final: 0.7653 (ppp) REVERT: B 4868 ASP cc_start: 0.7615 (t70) cc_final: 0.7394 (m-30) REVERT: B 4874 MET cc_start: 0.7872 (mmm) cc_final: 0.7565 (mmm) REVERT: B 4944 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8515 (ttp-170) REVERT: B 4949 GLN cc_start: 0.8966 (tp-100) cc_final: 0.8750 (tp-100) REVERT: E 70 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7150 (tp30) REVERT: E 334 MET cc_start: 0.7841 (mmt) cc_final: 0.7531 (mmt) REVERT: E 473 ASN cc_start: 0.8957 (t0) cc_final: 0.8622 (t0) REVERT: E 631 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8356 (mm) REVERT: E 664 PHE cc_start: 0.6345 (m-10) cc_final: 0.5751 (m-80) REVERT: E 924 MET cc_start: 0.5699 (mmp) cc_final: 0.5330 (ptt) REVERT: E 1100 MET cc_start: 0.7435 (mtm) cc_final: 0.6568 (mpp) REVERT: E 1254 HIS cc_start: 0.8586 (OUTLIER) cc_final: 0.7768 (p90) REVERT: E 1608 MET cc_start: 0.9082 (ttm) cc_final: 0.8804 (mtm) REVERT: E 1652 GLU cc_start: 0.8340 (tt0) cc_final: 0.7744 (tm-30) REVERT: E 1668 ARG cc_start: 0.8576 (OUTLIER) cc_final: 0.8255 (ttp-110) REVERT: E 1730 MET cc_start: 0.8461 (mmt) cc_final: 0.8240 (mmt) REVERT: E 1735 ILE cc_start: 0.9001 (OUTLIER) cc_final: 0.8758 (mp) REVERT: E 1837 GLN cc_start: 0.8570 (tt0) cc_final: 0.7989 (tp40) REVERT: E 1939 MET cc_start: 0.9012 (ttm) cc_final: 0.8726 (ttm) REVERT: E 2140 ARG cc_start: 0.8932 (mtm-85) cc_final: 0.8394 (mtm-85) REVERT: E 2178 MET cc_start: 0.8382 (tpp) cc_final: 0.8034 (tpp) REVERT: E 2197 LEU cc_start: 0.9337 (tp) cc_final: 0.9126 (mt) REVERT: E 2198 MET cc_start: 0.9011 (mmp) cc_final: 0.8504 (mmt) REVERT: E 2228 MET cc_start: 0.8513 (ttp) cc_final: 0.8298 (tmm) REVERT: E 2423 MET cc_start: 0.8164 (ppp) cc_final: 0.7776 (tmm) REVERT: E 3703 LEU cc_start: 0.9515 (mt) cc_final: 0.9217 (tt) REVERT: E 3729 MET cc_start: 0.9223 (mtm) cc_final: 0.8988 (mtm) REVERT: E 3755 GLU cc_start: 0.8315 (mm-30) cc_final: 0.8042 (mm-30) REVERT: E 3759 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8768 (mt-10) REVERT: E 3805 LEU cc_start: 0.9277 (OUTLIER) cc_final: 0.9021 (pp) REVERT: E 3903 LEU cc_start: 0.9645 (OUTLIER) cc_final: 0.9393 (mp) REVERT: E 3930 ILE cc_start: 0.9381 (OUTLIER) cc_final: 0.9102 (tp) REVERT: E 4018 ASP cc_start: 0.8700 (m-30) cc_final: 0.8268 (t0) REVERT: E 4196 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8180 (tm-30) REVERT: E 4558 ASN cc_start: 0.8700 (OUTLIER) cc_final: 0.8272 (p0) REVERT: E 4577 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8963 (tt) REVERT: E 4796 MET cc_start: 0.9050 (tpp) cc_final: 0.8679 (tpp) REVERT: E 4868 ASP cc_start: 0.7737 (t70) cc_final: 0.7386 (m-30) REVERT: E 4901 ILE cc_start: 0.8285 (OUTLIER) cc_final: 0.7815 (tt) REVERT: E 4944 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.8517 (ttp-170) REVERT: E 4949 GLN cc_start: 0.8989 (tp-100) cc_final: 0.8775 (tp-100) REVERT: E 4999 ASP cc_start: 0.7728 (t70) cc_final: 0.7219 (t0) REVERT: I 19 GLU cc_start: 0.8439 (mt-10) cc_final: 0.7475 (mt-10) REVERT: I 32 GLN cc_start: 0.7161 (OUTLIER) cc_final: 0.6918 (tp-100) REVERT: I 70 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7182 (tp30) REVERT: I 196 MET cc_start: 0.8127 (mmm) cc_final: 0.7877 (mmp) REVERT: I 334 MET cc_start: 0.7729 (mmt) cc_final: 0.7475 (mmt) REVERT: I 473 ASN cc_start: 0.8907 (t0) cc_final: 0.8641 (t0) REVERT: I 631 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8373 (mm) REVERT: I 1100 MET cc_start: 0.7452 (mtm) cc_final: 0.6593 (mpp) REVERT: I 1254 HIS cc_start: 0.8638 (OUTLIER) cc_final: 0.7808 (p90) REVERT: I 1608 MET cc_start: 0.9090 (ttm) cc_final: 0.8773 (mtm) REVERT: I 1636 MET cc_start: 0.8489 (ppp) cc_final: 0.8096 (ppp) REVERT: I 1735 ILE cc_start: 0.9006 (OUTLIER) cc_final: 0.8757 (mp) REVERT: I 1860 LYS cc_start: 0.9448 (ttmt) cc_final: 0.9230 (mtmt) REVERT: I 1939 MET cc_start: 0.9015 (ttm) cc_final: 0.8714 (ttm) REVERT: I 1964 ARG cc_start: 0.8082 (OUTLIER) cc_final: 0.7509 (ptp90) REVERT: I 2140 ARG cc_start: 0.8908 (mtm-85) cc_final: 0.8344 (mtm-85) REVERT: I 2198 MET cc_start: 0.8840 (mmp) cc_final: 0.8374 (mmt) REVERT: I 2203 MET cc_start: 0.9136 (mtm) cc_final: 0.8835 (mtm) REVERT: I 2228 MET cc_start: 0.8560 (tmm) cc_final: 0.8192 (tmm) REVERT: I 2423 MET cc_start: 0.8116 (ppp) cc_final: 0.7706 (tmm) REVERT: I 3703 LEU cc_start: 0.9510 (mt) cc_final: 0.9220 (tt) REVERT: I 3729 MET cc_start: 0.9238 (mtm) cc_final: 0.8985 (mtm) REVERT: I 3755 GLU cc_start: 0.8346 (mm-30) cc_final: 0.7907 (mm-30) REVERT: I 3759 GLU cc_start: 0.9041 (mt-10) cc_final: 0.8508 (mt-10) REVERT: I 3789 GLU cc_start: 0.8213 (tp30) cc_final: 0.7831 (mp0) REVERT: I 3805 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9029 (pp) REVERT: I 3903 LEU cc_start: 0.9642 (OUTLIER) cc_final: 0.9393 (mp) REVERT: I 4018 ASP cc_start: 0.8655 (m-30) cc_final: 0.8222 (t0) REVERT: I 4196 GLU cc_start: 0.8517 (tm-30) cc_final: 0.8169 (tm-30) REVERT: I 4796 MET cc_start: 0.9100 (tpp) cc_final: 0.8719 (tpp) REVERT: I 4868 ASP cc_start: 0.7600 (t70) cc_final: 0.7380 (m-30) REVERT: I 4944 ARG cc_start: 0.8755 (OUTLIER) cc_final: 0.8529 (ttp-170) REVERT: I 4949 GLN cc_start: 0.8968 (tp-100) cc_final: 0.8757 (tp-100) REVERT: G 19 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7394 (mt-10) REVERT: G 70 GLU cc_start: 0.7722 (mm-30) cc_final: 0.7189 (tp30) REVERT: G 473 ASN cc_start: 0.8948 (t0) cc_final: 0.8683 (t0) REVERT: G 631 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8394 (mm) REVERT: G 924 MET cc_start: 0.5527 (mmp) cc_final: 0.5179 (ptt) REVERT: G 1100 MET cc_start: 0.7540 (mtm) cc_final: 0.6664 (mpp) REVERT: G 1608 MET cc_start: 0.9075 (ttm) cc_final: 0.8751 (mtm) REVERT: G 1636 MET cc_start: 0.8614 (ppp) cc_final: 0.8101 (ppp) REVERT: G 1939 MET cc_start: 0.9020 (ttm) cc_final: 0.8725 (ttm) REVERT: G 2140 ARG cc_start: 0.8921 (mtm-85) cc_final: 0.8339 (mtm-85) REVERT: G 2198 MET cc_start: 0.9085 (mmp) cc_final: 0.8413 (mmp) REVERT: G 2203 MET cc_start: 0.9447 (OUTLIER) cc_final: 0.8159 (mtm) REVERT: G 2228 MET cc_start: 0.8524 (tmm) cc_final: 0.8055 (tmm) REVERT: G 2423 MET cc_start: 0.8121 (ppp) cc_final: 0.7729 (tmm) REVERT: G 3703 LEU cc_start: 0.9514 (mt) cc_final: 0.9217 (tt) REVERT: G 3729 MET cc_start: 0.9227 (mtm) cc_final: 0.8969 (mtm) REVERT: G 3759 GLU cc_start: 0.9022 (mt-10) cc_final: 0.8698 (mt-10) REVERT: G 3789 GLU cc_start: 0.8196 (tp30) cc_final: 0.7813 (mp0) REVERT: G 3805 LEU cc_start: 0.9281 (OUTLIER) cc_final: 0.9020 (pp) REVERT: G 3903 LEU cc_start: 0.9636 (OUTLIER) cc_final: 0.9370 (mp) REVERT: G 3955 MET cc_start: 0.9097 (OUTLIER) cc_final: 0.8862 (mmm) REVERT: G 4018 ASP cc_start: 0.8689 (m-30) cc_final: 0.8198 (t0) REVERT: G 4196 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8171 (tm-30) REVERT: G 4796 MET cc_start: 0.9125 (tpp) cc_final: 0.8758 (tpp) REVERT: G 4868 ASP cc_start: 0.7738 (t70) cc_final: 0.7398 (m-30) REVERT: G 4944 ARG cc_start: 0.8761 (OUTLIER) cc_final: 0.8537 (ttp-170) REVERT: G 4949 GLN cc_start: 0.8956 (tp-100) cc_final: 0.8748 (tp-100) REVERT: G 4999 ASP cc_start: 0.7746 (t70) cc_final: 0.7022 (t0) outliers start: 447 outliers final: 376 residues processed: 1361 average time/residue: 0.9259 time to fit residues: 2285.0823 Evaluate side-chains 1396 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 410 poor density : 986 time to evaluate : 9.344 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 32 ASN Chi-restraints excluded: chain F residue 56 ILE Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 18 LYS Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 32 ASN Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain J residue 85 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 65 CYS Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 520 ASN Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 647 ASN Chi-restraints excluded: chain B residue 668 VAL Chi-restraints excluded: chain B residue 674 PHE Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 840 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 948 ASP Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1251 GLU Chi-restraints excluded: chain B residue 1254 HIS Chi-restraints excluded: chain B residue 1257 VAL Chi-restraints excluded: chain B residue 1595 LEU Chi-restraints excluded: chain B residue 1636 MET Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1735 ILE Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 1870 VAL Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2117 VAL Chi-restraints excluded: chain B residue 2165 LEU Chi-restraints excluded: chain B residue 2168 VAL Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2203 MET Chi-restraints excluded: chain B residue 2215 LEU Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2256 TYR Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2377 LEU Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3832 ILE Chi-restraints excluded: chain B residue 3903 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3930 ILE Chi-restraints excluded: chain B residue 3938 SER Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4045 VAL Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4081 VAL Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4577 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4645 CYS Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4914 VAL Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4944 ARG Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 65 CYS Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 520 ASN Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 563 VAL Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 599 VAL Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 668 VAL Chi-restraints excluded: chain E residue 674 PHE Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 840 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 948 ASP Chi-restraints excluded: chain E residue 1168 VAL Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1251 GLU Chi-restraints excluded: chain E residue 1254 HIS Chi-restraints excluded: chain E residue 1257 VAL Chi-restraints excluded: chain E residue 1595 LEU Chi-restraints excluded: chain E residue 1668 ARG Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1735 ILE Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1870 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 1995 THR Chi-restraints excluded: chain E residue 2117 VAL Chi-restraints excluded: chain E residue 2165 LEU Chi-restraints excluded: chain E residue 2168 VAL Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2256 TYR Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3639 THR Chi-restraints excluded: chain E residue 3654 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3903 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3930 ILE Chi-restraints excluded: chain E residue 3938 SER Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4045 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4053 SER Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4235 VAL Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4577 LEU Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4691 GLN Chi-restraints excluded: chain E residue 4787 ASN Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4832 HIS Chi-restraints excluded: chain E residue 4901 ILE Chi-restraints excluded: chain E residue 4914 VAL Chi-restraints excluded: chain E residue 4944 ARG Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 65 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 418 LEU Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 631 LEU Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 674 PHE Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 772 ASN Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 840 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 948 ASP Chi-restraints excluded: chain I residue 1168 VAL Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1228 ILE Chi-restraints excluded: chain I residue 1254 HIS Chi-restraints excluded: chain I residue 1257 VAL Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1735 ILE Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 1870 VAL Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 1964 ARG Chi-restraints excluded: chain I residue 2117 VAL Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2256 TYR Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2377 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 3903 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3930 ILE Chi-restraints excluded: chain I residue 3938 SER Chi-restraints excluded: chain I residue 3966 THR Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4045 VAL Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4081 VAL Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4218 ILE Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4691 GLN Chi-restraints excluded: chain I residue 4787 ASN Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4944 ARG Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 65 CYS Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 262 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 520 ASN Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 563 VAL Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 635 THR Chi-restraints excluded: chain G residue 668 VAL Chi-restraints excluded: chain G residue 674 PHE Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 772 ASN Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 840 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 948 ASP Chi-restraints excluded: chain G residue 1123 VAL Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1257 VAL Chi-restraints excluded: chain G residue 1595 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1870 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2117 VAL Chi-restraints excluded: chain G residue 2165 LEU Chi-restraints excluded: chain G residue 2168 VAL Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2203 MET Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2256 TYR Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2377 LEU Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3903 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3930 ILE Chi-restraints excluded: chain G residue 3955 MET Chi-restraints excluded: chain G residue 3957 VAL Chi-restraints excluded: chain G residue 3966 THR Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4045 VAL Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4081 VAL Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4235 VAL Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4691 GLN Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4944 ARG Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4977 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 9.9990 chunk 9 optimal weight: 4.9990 chunk 29 optimal weight: 9.9990 chunk 4 optimal weight: 0.9980 chunk 8 optimal weight: 4.9990 chunk 31 optimal weight: 40.0000 chunk 13 optimal weight: 8.9990 chunk 32 optimal weight: 5.9990 chunk 5 optimal weight: 20.0000 chunk 27 optimal weight: 2.9990 chunk 1 optimal weight: 40.0000 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 720 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 597 HIS ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2349 ASN ** E3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3781 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3896 ASN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4812 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I4156 HIS ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2349 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G3643 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G4156 HIS ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7774 moved from start: 0.5134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 123012 Z= 0.271 Angle : 0.723 13.848 167720 Z= 0.353 Chirality : 0.042 0.534 19600 Planarity : 0.005 0.081 22092 Dihedral : 5.691 50.081 18080 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 13.17 Ramachandran Plot: Outliers : 0.13 % Allowed : 12.51 % Favored : 87.36 % Rotamer: Outliers : 4.01 % Allowed : 16.66 % Favored : 79.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 3.05 % Twisted General : 0.11 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.07), residues: 13356 helix: 0.08 (0.07), residues: 5796 sheet: -1.40 (0.16), residues: 1128 loop : -2.75 (0.07), residues: 6432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP I2886 HIS 0.006 0.001 HIS B 681 PHE 0.043 0.002 PHE I4922 TYR 0.032 0.002 TYR G1712 ARG 0.006 0.000 ARG G2234 ********************** 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 1415 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 1001 time to evaluate : 9.526 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: F 26 TYR cc_start: 0.8151 (p90) cc_final: 0.7824 (p90) REVERT: F 29 MET cc_start: 0.7096 (tpt) cc_final: 0.6881 (tpt) REVERT: F 66 MET cc_start: 0.8595 (ttt) cc_final: 0.8323 (ttt) REVERT: F 100 ASP cc_start: 0.8608 (t0) cc_final: 0.8190 (t70) REVERT: A 32 ASN cc_start: 0.8554 (t0) cc_final: 0.8053 (t0) REVERT: A 66 MET cc_start: 0.8581 (ttt) cc_final: 0.8341 (ttt) REVERT: A 100 ASP cc_start: 0.8575 (t0) cc_final: 0.8165 (t70) REVERT: H 29 MET cc_start: 0.7140 (tpt) cc_final: 0.6872 (tpt) REVERT: H 34 LYS cc_start: 0.8169 (tptp) cc_final: 0.7746 (tptm) REVERT: H 100 ASP cc_start: 0.8624 (t0) cc_final: 0.8219 (t70) REVERT: J 32 ASN cc_start: 0.8782 (t0) cc_final: 0.8401 (t0) REVERT: J 65 GLN cc_start: 0.7788 (mt0) cc_final: 0.7374 (mp10) REVERT: J 100 ASP cc_start: 0.8622 (t0) cc_final: 0.8197 (t70) REVERT: B 19 GLU cc_start: 0.8455 (mt-10) cc_final: 0.7485 (mt-10) REVERT: B 70 GLU cc_start: 0.7664 (mm-30) cc_final: 0.7168 (tp30) REVERT: B 473 ASN cc_start: 0.8955 (t0) cc_final: 0.8677 (t0) REVERT: B 631 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8336 (mm) REVERT: B 675 LEU cc_start: 0.8466 (mm) cc_final: 0.8029 (tp) REVERT: B 924 MET cc_start: 0.5593 (mmp) cc_final: 0.5355 (ptt) REVERT: B 1100 MET cc_start: 0.7374 (mtm) cc_final: 0.6543 (mpp) REVERT: B 1608 MET cc_start: 0.9074 (ttm) cc_final: 0.8805 (mtm) REVERT: B 1652 GLU cc_start: 0.8395 (tt0) cc_final: 0.7804 (tm-30) REVERT: B 1735 ILE cc_start: 0.9055 (OUTLIER) cc_final: 0.8804 (mp) REVERT: B 1939 MET cc_start: 0.8977 (ttm) cc_final: 0.8703 (ttm) REVERT: B 2140 ARG cc_start: 0.8916 (mtm-85) cc_final: 0.8424 (mtp-110) REVERT: B 2198 MET cc_start: 0.8971 (mmp) cc_final: 0.8605 (mmt) REVERT: B 2211 MET cc_start: 0.9139 (ttm) cc_final: 0.8912 (mmm) REVERT: B 2228 MET cc_start: 0.8518 (tmm) cc_final: 0.8102 (tmm) REVERT: B 2423 MET cc_start: 0.8114 (ppp) cc_final: 0.7713 (tmm) REVERT: B 3703 LEU cc_start: 0.9485 (mt) cc_final: 0.9198 (tt) REVERT: B 3755 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8126 (mm-30) REVERT: B 3805 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.9032 (pp) REVERT: B 3903 LEU cc_start: 0.9647 (OUTLIER) cc_final: 0.9400 (mp) REVERT: B 4018 ASP cc_start: 0.8806 (m-30) cc_final: 0.8285 (t0) REVERT: B 4101 LYS cc_start: 0.8497 (mmmt) cc_final: 0.8055 (mmmm) REVERT: B 4196 GLU cc_start: 0.8502 (tm-30) cc_final: 0.8160 (tm-30) REVERT: B 4796 MET cc_start: 0.9133 (tpp) cc_final: 0.8772 (tpp) REVERT: B 4818 MET cc_start: 0.8161 (ppp) cc_final: 0.7656 (ppp) REVERT: B 4868 ASP cc_start: 0.7606 (t70) cc_final: 0.7392 (m-30) REVERT: B 4874 MET cc_start: 0.7840 (mmm) cc_final: 0.7555 (mmm) REVERT: B 4944 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.8498 (ttp-170) REVERT: E 70 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7134 (tp30) REVERT: E 334 MET cc_start: 0.7762 (mmt) cc_final: 0.7526 (mmt) REVERT: E 473 ASN cc_start: 0.8909 (t0) cc_final: 0.8636 (t0) REVERT: E 631 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8388 (mm) REVERT: E 664 PHE cc_start: 0.6292 (m-10) cc_final: 0.5727 (m-80) REVERT: E 924 MET cc_start: 0.5686 (mmp) cc_final: 0.5330 (ptt) REVERT: E 1100 MET cc_start: 0.7434 (mtm) cc_final: 0.6577 (mpp) REVERT: E 1608 MET cc_start: 0.9067 (ttm) cc_final: 0.8789 (mtm) REVERT: E 1652 GLU cc_start: 0.8402 (tt0) cc_final: 0.7827 (tm-30) REVERT: E 1735 ILE cc_start: 0.8994 (OUTLIER) cc_final: 0.8766 (mp) REVERT: E 1939 MET cc_start: 0.9000 (ttm) cc_final: 0.8713 (ttm) REVERT: E 2140 ARG cc_start: 0.8932 (mtm-85) cc_final: 0.8449 (mtp-110) REVERT: E 2178 MET cc_start: 0.8405 (tpp) cc_final: 0.8061 (tpp) REVERT: E 2197 LEU cc_start: 0.9363 (tp) cc_final: 0.9133 (mt) REVERT: E 2198 MET cc_start: 0.8981 (mmp) cc_final: 0.8499 (mmt) REVERT: E 2228 MET cc_start: 0.8543 (ttp) cc_final: 0.8173 (tmm) REVERT: E 2423 MET cc_start: 0.8151 (ppp) cc_final: 0.7761 (tmm) REVERT: E 3703 LEU cc_start: 0.9489 (mt) cc_final: 0.9203 (tt) REVERT: E 3729 MET cc_start: 0.9237 (mtm) cc_final: 0.8941 (mtm) REVERT: E 3759 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8783 (mt-10) REVERT: E 3805 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.9029 (pp) REVERT: E 3903 LEU cc_start: 0.9643 (OUTLIER) cc_final: 0.9389 (mp) REVERT: E 4018 ASP cc_start: 0.8668 (m-30) cc_final: 0.8236 (t0) REVERT: E 4101 LYS cc_start: 0.8526 (mmmt) cc_final: 0.8066 (mmmm) REVERT: E 4196 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8180 (tm-30) REVERT: E 4558 ASN cc_start: 0.8695 (OUTLIER) cc_final: 0.8250 (p0) REVERT: E 4571 PHE cc_start: 0.8854 (OUTLIER) cc_final: 0.8387 (t80) REVERT: E 4577 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8961 (tt) REVERT: E 4796 MET cc_start: 0.9020 (tpp) cc_final: 0.8670 (tpp) REVERT: E 4868 ASP cc_start: 0.7675 (t70) cc_final: 0.7344 (m-30) REVERT: E 4944 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.8550 (ttp-170) REVERT: I 19 GLU cc_start: 0.8436 (mt-10) cc_final: 0.7480 (mt-10) REVERT: I 32 GLN cc_start: 0.7123 (OUTLIER) cc_final: 0.6877 (tp-100) REVERT: I 70 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7175 (tp30) REVERT: I 196 MET cc_start: 0.8111 (mmm) cc_final: 0.7893 (mmp) REVERT: I 473 ASN cc_start: 0.8921 (t0) cc_final: 0.8655 (t0) REVERT: I 631 LEU cc_start: 0.8657 (OUTLIER) cc_final: 0.8445 (mm) REVERT: I 1100 MET cc_start: 0.7443 (mtm) cc_final: 0.6581 (mpp) REVERT: I 1254 HIS cc_start: 0.8636 (OUTLIER) cc_final: 0.7811 (p90) REVERT: I 1608 MET cc_start: 0.9071 (ttm) cc_final: 0.8770 (mtm) REVERT: I 1636 MET cc_start: 0.8469 (ppp) cc_final: 0.8047 (ppp) REVERT: I 1735 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8797 (mp) REVERT: I 1771 LEU cc_start: 0.9538 (OUTLIER) cc_final: 0.9317 (mm) REVERT: I 1860 LYS cc_start: 0.9433 (ttmt) cc_final: 0.9225 (mtmt) REVERT: I 1939 MET cc_start: 0.9003 (ttm) cc_final: 0.8703 (ttm) REVERT: I 1964 ARG cc_start: 0.7986 (OUTLIER) cc_final: 0.7426 (ptp90) REVERT: I 2140 ARG cc_start: 0.8906 (mtm-85) cc_final: 0.8401 (mtp-110) REVERT: I 2198 MET cc_start: 0.8864 (mmp) cc_final: 0.8263 (mmt) REVERT: I 2208 MET cc_start: 0.9216 (pmm) cc_final: 0.8969 (pmm) REVERT: I 2211 MET cc_start: 0.9077 (tpp) cc_final: 0.8414 (mpp) REVERT: I 2228 MET cc_start: 0.8635 (tmm) cc_final: 0.8074 (tmm) REVERT: I 2250 MET cc_start: 0.9502 (mmm) cc_final: 0.9297 (tpp) REVERT: I 2423 MET cc_start: 0.8097 (ppp) cc_final: 0.7694 (tmm) REVERT: I 3658 LYS cc_start: 0.9066 (tmtt) cc_final: 0.8843 (mmmt) REVERT: I 3703 LEU cc_start: 0.9481 (mt) cc_final: 0.9206 (tt) REVERT: I 3729 MET cc_start: 0.9218 (mtm) cc_final: 0.8917 (mtm) REVERT: I 3789 GLU cc_start: 0.8187 (tp30) cc_final: 0.7836 (mp0) REVERT: I 3805 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9038 (pp) REVERT: I 3903 LEU cc_start: 0.9645 (OUTLIER) cc_final: 0.9391 (mp) REVERT: I 4018 ASP cc_start: 0.8637 (m-30) cc_final: 0.8187 (t0) REVERT: I 4101 LYS cc_start: 0.8582 (mmmt) cc_final: 0.8059 (mmmm) REVERT: I 4196 GLU cc_start: 0.8501 (tm-30) cc_final: 0.8155 (tm-30) REVERT: I 4796 MET cc_start: 0.9094 (tpp) cc_final: 0.8718 (tpp) REVERT: I 4868 ASP cc_start: 0.7728 (t70) cc_final: 0.7402 (m-30) REVERT: I 4944 ARG cc_start: 0.8796 (OUTLIER) cc_final: 0.8567 (ttp-170) REVERT: G 19 GLU cc_start: 0.8181 (mt-10) cc_final: 0.7373 (mt-10) REVERT: G 70 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7175 (tp30) REVERT: G 473 ASN cc_start: 0.8966 (t0) cc_final: 0.8694 (t0) REVERT: G 631 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8448 (mm) REVERT: G 924 MET cc_start: 0.5463 (mmp) cc_final: 0.5146 (ptt) REVERT: G 1100 MET cc_start: 0.7557 (mtm) cc_final: 0.6671 (mpp) REVERT: G 1254 HIS cc_start: 0.8672 (OUTLIER) cc_final: 0.7849 (p90) REVERT: G 1636 MET cc_start: 0.8630 (ppp) cc_final: 0.8088 (ppp) REVERT: G 1939 MET cc_start: 0.9014 (ttm) cc_final: 0.8724 (ttm) REVERT: G 2140 ARG cc_start: 0.8916 (mtm-85) cc_final: 0.8399 (mtp-110) REVERT: G 2178 MET cc_start: 0.8452 (tpp) cc_final: 0.8202 (tpp) REVERT: G 2198 MET cc_start: 0.8975 (mmp) cc_final: 0.8614 (mmt) REVERT: G 2211 MET cc_start: 0.9128 (tpp) cc_final: 0.8574 (mpp) REVERT: G 2228 MET cc_start: 0.8479 (tmm) cc_final: 0.8057 (tmm) REVERT: G 2423 MET cc_start: 0.8106 (ppp) cc_final: 0.7718 (tmm) REVERT: G 3658 LYS cc_start: 0.9087 (tmtt) cc_final: 0.8865 (mmmt) REVERT: G 3703 LEU cc_start: 0.9489 (mt) cc_final: 0.9204 (tt) REVERT: G 3729 MET cc_start: 0.9224 (mtm) cc_final: 0.8961 (mtm) REVERT: G 3759 GLU cc_start: 0.9011 (mt-10) cc_final: 0.8694 (mt-10) REVERT: G 3789 GLU cc_start: 0.8163 (tp30) cc_final: 0.7814 (mp0) REVERT: G 3805 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.9046 (pp) REVERT: G 3903 LEU cc_start: 0.9634 (OUTLIER) cc_final: 0.9368 (mp) REVERT: G 3955 MET cc_start: 0.9067 (OUTLIER) cc_final: 0.8806 (mmm) REVERT: G 4018 ASP cc_start: 0.8693 (m-30) cc_final: 0.8206 (t0) REVERT: G 4101 LYS cc_start: 0.8525 (mmmt) cc_final: 0.8066 (mmmm) REVERT: G 4196 GLU cc_start: 0.8509 (tm-30) cc_final: 0.8162 (tm-30) REVERT: G 4796 MET cc_start: 0.9098 (tpp) cc_final: 0.8721 (tpp) REVERT: G 4868 ASP cc_start: 0.7679 (t70) cc_final: 0.7355 (m-30) REVERT: G 4944 ARG cc_start: 0.8754 (OUTLIER) cc_final: 0.8520 (ttp-170) outliers start: 414 outliers final: 364 residues processed: 1330 average time/residue: 0.9156 time to fit residues: 2211.4837 Evaluate side-chains 1377 residues out of total 11708 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 392 poor density : 985 time to evaluate : 9.416 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 32 ASN Chi-restraints excluded: chain F residue 77 THR Chi-restraints excluded: chain F residue 85 THR Chi-restraints excluded: chain F residue 96 THR Chi-restraints excluded: chain A residue 56 ILE Chi-restraints excluded: chain A residue 77 THR Chi-restraints excluded: chain A residue 96 THR Chi-restraints excluded: chain H residue 32 ASN Chi-restraints excluded: chain H residue 56 ILE Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 96 THR Chi-restraints excluded: chain J residue 18 LYS Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 77 THR Chi-restraints excluded: chain B residue 29 LEU Chi-restraints excluded: chain B residue 65 CYS Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 223 PHE Chi-restraints excluded: chain B residue 244 LEU Chi-restraints excluded: chain B residue 282 ILE Chi-restraints excluded: chain B residue 285 VAL Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 331 VAL Chi-restraints excluded: chain B residue 351 VAL Chi-restraints excluded: chain B residue 398 SER Chi-restraints excluded: chain B residue 520 ASN Chi-restraints excluded: chain B residue 548 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain B residue 563 VAL Chi-restraints excluded: chain B residue 569 ILE Chi-restraints excluded: chain B residue 589 LEU Chi-restraints excluded: chain B residue 599 VAL Chi-restraints excluded: chain B residue 608 VAL Chi-restraints excluded: chain B residue 631 LEU Chi-restraints excluded: chain B residue 635 THR Chi-restraints excluded: chain B residue 647 ASN Chi-restraints excluded: chain B residue 668 VAL Chi-restraints excluded: chain B residue 710 ASP Chi-restraints excluded: chain B residue 746 CYS Chi-restraints excluded: chain B residue 749 ASP Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 767 VAL Chi-restraints excluded: chain B residue 780 VAL Chi-restraints excluded: chain B residue 840 VAL Chi-restraints excluded: chain B residue 904 HIS Chi-restraints excluded: chain B residue 948 ASP Chi-restraints excluded: chain B residue 1204 LEU Chi-restraints excluded: chain B residue 1228 ILE Chi-restraints excluded: chain B residue 1251 GLU Chi-restraints excluded: chain B residue 1257 VAL Chi-restraints excluded: chain B residue 1595 LEU Chi-restraints excluded: chain B residue 1636 MET Chi-restraints excluded: chain B residue 1668 ARG Chi-restraints excluded: chain B residue 1676 LEU Chi-restraints excluded: chain B residue 1702 HIS Chi-restraints excluded: chain B residue 1703 LEU Chi-restraints excluded: chain B residue 1735 ILE Chi-restraints excluded: chain B residue 1736 VAL Chi-restraints excluded: chain B residue 1835 GLU Chi-restraints excluded: chain B residue 1850 VAL Chi-restraints excluded: chain B residue 1870 VAL Chi-restraints excluded: chain B residue 1929 MET Chi-restraints excluded: chain B residue 1944 GLU Chi-restraints excluded: chain B residue 2117 VAL Chi-restraints excluded: chain B residue 2165 LEU Chi-restraints excluded: chain B residue 2188 ASN Chi-restraints excluded: chain B residue 2229 VAL Chi-restraints excluded: chain B residue 2252 ASP Chi-restraints excluded: chain B residue 2256 TYR Chi-restraints excluded: chain B residue 2339 VAL Chi-restraints excluded: chain B residue 2342 ASN Chi-restraints excluded: chain B residue 2376 LEU Chi-restraints excluded: chain B residue 2377 LEU Chi-restraints excluded: chain B residue 3639 THR Chi-restraints excluded: chain B residue 3770 LEU Chi-restraints excluded: chain B residue 3781 GLN Chi-restraints excluded: chain B residue 3787 LYS Chi-restraints excluded: chain B residue 3805 LEU Chi-restraints excluded: chain B residue 3832 ILE Chi-restraints excluded: chain B residue 3903 LEU Chi-restraints excluded: chain B residue 3907 THR Chi-restraints excluded: chain B residue 3915 ILE Chi-restraints excluded: chain B residue 3938 SER Chi-restraints excluded: chain B residue 3941 ASP Chi-restraints excluded: chain B residue 3957 VAL Chi-restraints excluded: chain B residue 4036 VAL Chi-restraints excluded: chain B residue 4039 MET Chi-restraints excluded: chain B residue 4045 VAL Chi-restraints excluded: chain B residue 4047 MET Chi-restraints excluded: chain B residue 4145 VAL Chi-restraints excluded: chain B residue 4184 MET Chi-restraints excluded: chain B residue 4233 LEU Chi-restraints excluded: chain B residue 4571 PHE Chi-restraints excluded: chain B residue 4577 LEU Chi-restraints excluded: chain B residue 4644 TRP Chi-restraints excluded: chain B residue 4645 CYS Chi-restraints excluded: chain B residue 4691 GLN Chi-restraints excluded: chain B residue 4800 LEU Chi-restraints excluded: chain B residue 4807 PHE Chi-restraints excluded: chain B residue 4827 LEU Chi-restraints excluded: chain B residue 4832 HIS Chi-restraints excluded: chain B residue 4914 VAL Chi-restraints excluded: chain B residue 4929 LEU Chi-restraints excluded: chain B residue 4944 ARG Chi-restraints excluded: chain B residue 4951 LYS Chi-restraints excluded: chain B residue 4977 THR Chi-restraints excluded: chain B residue 5002 GLU Chi-restraints excluded: chain E residue 29 LEU Chi-restraints excluded: chain E residue 65 CYS Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 135 VAL Chi-restraints excluded: chain E residue 223 PHE Chi-restraints excluded: chain E residue 244 LEU Chi-restraints excluded: chain E residue 262 LEU Chi-restraints excluded: chain E residue 282 ILE Chi-restraints excluded: chain E residue 285 VAL Chi-restraints excluded: chain E residue 330 ASP Chi-restraints excluded: chain E residue 331 VAL Chi-restraints excluded: chain E residue 351 VAL Chi-restraints excluded: chain E residue 398 SER Chi-restraints excluded: chain E residue 464 LYS Chi-restraints excluded: chain E residue 520 ASN Chi-restraints excluded: chain E residue 548 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain E residue 563 VAL Chi-restraints excluded: chain E residue 569 ILE Chi-restraints excluded: chain E residue 589 LEU Chi-restraints excluded: chain E residue 599 VAL Chi-restraints excluded: chain E residue 605 SER Chi-restraints excluded: chain E residue 608 VAL Chi-restraints excluded: chain E residue 631 LEU Chi-restraints excluded: chain E residue 635 THR Chi-restraints excluded: chain E residue 668 VAL Chi-restraints excluded: chain E residue 710 ASP Chi-restraints excluded: chain E residue 737 LEU Chi-restraints excluded: chain E residue 749 ASP Chi-restraints excluded: chain E residue 756 SER Chi-restraints excluded: chain E residue 767 VAL Chi-restraints excluded: chain E residue 780 VAL Chi-restraints excluded: chain E residue 840 VAL Chi-restraints excluded: chain E residue 904 HIS Chi-restraints excluded: chain E residue 948 ASP Chi-restraints excluded: chain E residue 1168 VAL Chi-restraints excluded: chain E residue 1204 LEU Chi-restraints excluded: chain E residue 1228 ILE Chi-restraints excluded: chain E residue 1251 GLU Chi-restraints excluded: chain E residue 1257 VAL Chi-restraints excluded: chain E residue 1595 LEU Chi-restraints excluded: chain E residue 1636 MET Chi-restraints excluded: chain E residue 1676 LEU Chi-restraints excluded: chain E residue 1702 HIS Chi-restraints excluded: chain E residue 1703 LEU Chi-restraints excluded: chain E residue 1735 ILE Chi-restraints excluded: chain E residue 1736 VAL Chi-restraints excluded: chain E residue 1835 GLU Chi-restraints excluded: chain E residue 1850 VAL Chi-restraints excluded: chain E residue 1870 VAL Chi-restraints excluded: chain E residue 1929 MET Chi-restraints excluded: chain E residue 1944 GLU Chi-restraints excluded: chain E residue 1995 THR Chi-restraints excluded: chain E residue 2117 VAL Chi-restraints excluded: chain E residue 2165 LEU Chi-restraints excluded: chain E residue 2188 ASN Chi-restraints excluded: chain E residue 2211 MET Chi-restraints excluded: chain E residue 2229 VAL Chi-restraints excluded: chain E residue 2252 ASP Chi-restraints excluded: chain E residue 2256 TYR Chi-restraints excluded: chain E residue 2339 VAL Chi-restraints excluded: chain E residue 2342 ASN Chi-restraints excluded: chain E residue 2376 LEU Chi-restraints excluded: chain E residue 2377 LEU Chi-restraints excluded: chain E residue 3639 THR Chi-restraints excluded: chain E residue 3654 LEU Chi-restraints excluded: chain E residue 3770 LEU Chi-restraints excluded: chain E residue 3781 GLN Chi-restraints excluded: chain E residue 3787 LYS Chi-restraints excluded: chain E residue 3805 LEU Chi-restraints excluded: chain E residue 3832 ILE Chi-restraints excluded: chain E residue 3903 LEU Chi-restraints excluded: chain E residue 3907 THR Chi-restraints excluded: chain E residue 3915 ILE Chi-restraints excluded: chain E residue 3938 SER Chi-restraints excluded: chain E residue 4036 VAL Chi-restraints excluded: chain E residue 4045 VAL Chi-restraints excluded: chain E residue 4047 MET Chi-restraints excluded: chain E residue 4081 VAL Chi-restraints excluded: chain E residue 4145 VAL Chi-restraints excluded: chain E residue 4184 MET Chi-restraints excluded: chain E residue 4233 LEU Chi-restraints excluded: chain E residue 4235 VAL Chi-restraints excluded: chain E residue 4558 ASN Chi-restraints excluded: chain E residue 4571 PHE Chi-restraints excluded: chain E residue 4577 LEU Chi-restraints excluded: chain E residue 4644 TRP Chi-restraints excluded: chain E residue 4645 CYS Chi-restraints excluded: chain E residue 4691 GLN Chi-restraints excluded: chain E residue 4787 ASN Chi-restraints excluded: chain E residue 4800 LEU Chi-restraints excluded: chain E residue 4807 PHE Chi-restraints excluded: chain E residue 4814 LEU Chi-restraints excluded: chain E residue 4827 LEU Chi-restraints excluded: chain E residue 4832 HIS Chi-restraints excluded: chain E residue 4914 VAL Chi-restraints excluded: chain E residue 4944 ARG Chi-restraints excluded: chain E residue 4951 LYS Chi-restraints excluded: chain E residue 4977 THR Chi-restraints excluded: chain I residue 32 GLN Chi-restraints excluded: chain I residue 65 CYS Chi-restraints excluded: chain I residue 131 LEU Chi-restraints excluded: chain I residue 135 VAL Chi-restraints excluded: chain I residue 223 PHE Chi-restraints excluded: chain I residue 244 LEU Chi-restraints excluded: chain I residue 282 ILE Chi-restraints excluded: chain I residue 285 VAL Chi-restraints excluded: chain I residue 330 ASP Chi-restraints excluded: chain I residue 351 VAL Chi-restraints excluded: chain I residue 398 SER Chi-restraints excluded: chain I residue 418 LEU Chi-restraints excluded: chain I residue 554 LEU Chi-restraints excluded: chain I residue 569 ILE Chi-restraints excluded: chain I residue 589 LEU Chi-restraints excluded: chain I residue 605 SER Chi-restraints excluded: chain I residue 608 VAL Chi-restraints excluded: chain I residue 631 LEU Chi-restraints excluded: chain I residue 647 ASN Chi-restraints excluded: chain I residue 668 VAL Chi-restraints excluded: chain I residue 674 PHE Chi-restraints excluded: chain I residue 710 ASP Chi-restraints excluded: chain I residue 737 LEU Chi-restraints excluded: chain I residue 746 CYS Chi-restraints excluded: chain I residue 749 ASP Chi-restraints excluded: chain I residue 756 SER Chi-restraints excluded: chain I residue 767 VAL Chi-restraints excluded: chain I residue 772 ASN Chi-restraints excluded: chain I residue 780 VAL Chi-restraints excluded: chain I residue 840 VAL Chi-restraints excluded: chain I residue 904 HIS Chi-restraints excluded: chain I residue 948 ASP Chi-restraints excluded: chain I residue 1168 VAL Chi-restraints excluded: chain I residue 1204 LEU Chi-restraints excluded: chain I residue 1254 HIS Chi-restraints excluded: chain I residue 1257 VAL Chi-restraints excluded: chain I residue 1668 ARG Chi-restraints excluded: chain I residue 1676 LEU Chi-restraints excluded: chain I residue 1702 HIS Chi-restraints excluded: chain I residue 1703 LEU Chi-restraints excluded: chain I residue 1735 ILE Chi-restraints excluded: chain I residue 1736 VAL Chi-restraints excluded: chain I residue 1771 LEU Chi-restraints excluded: chain I residue 1850 VAL Chi-restraints excluded: chain I residue 1870 VAL Chi-restraints excluded: chain I residue 1929 MET Chi-restraints excluded: chain I residue 1944 GLU Chi-restraints excluded: chain I residue 1964 ARG Chi-restraints excluded: chain I residue 2117 VAL Chi-restraints excluded: chain I residue 2168 VAL Chi-restraints excluded: chain I residue 2188 ASN Chi-restraints excluded: chain I residue 2229 VAL Chi-restraints excluded: chain I residue 2256 TYR Chi-restraints excluded: chain I residue 2339 VAL Chi-restraints excluded: chain I residue 2342 ASN Chi-restraints excluded: chain I residue 2376 LEU Chi-restraints excluded: chain I residue 2377 LEU Chi-restraints excluded: chain I residue 3639 THR Chi-restraints excluded: chain I residue 3770 LEU Chi-restraints excluded: chain I residue 3781 GLN Chi-restraints excluded: chain I residue 3787 LYS Chi-restraints excluded: chain I residue 3805 LEU Chi-restraints excluded: chain I residue 3832 ILE Chi-restraints excluded: chain I residue 3903 LEU Chi-restraints excluded: chain I residue 3907 THR Chi-restraints excluded: chain I residue 3915 ILE Chi-restraints excluded: chain I residue 3938 SER Chi-restraints excluded: chain I residue 4036 VAL Chi-restraints excluded: chain I residue 4039 MET Chi-restraints excluded: chain I residue 4045 VAL Chi-restraints excluded: chain I residue 4047 MET Chi-restraints excluded: chain I residue 4053 SER Chi-restraints excluded: chain I residue 4145 VAL Chi-restraints excluded: chain I residue 4184 MET Chi-restraints excluded: chain I residue 4233 LEU Chi-restraints excluded: chain I residue 4571 PHE Chi-restraints excluded: chain I residue 4638 TYR Chi-restraints excluded: chain I residue 4644 TRP Chi-restraints excluded: chain I residue 4645 CYS Chi-restraints excluded: chain I residue 4691 GLN Chi-restraints excluded: chain I residue 4787 ASN Chi-restraints excluded: chain I residue 4800 LEU Chi-restraints excluded: chain I residue 4807 PHE Chi-restraints excluded: chain I residue 4827 LEU Chi-restraints excluded: chain I residue 4832 HIS Chi-restraints excluded: chain I residue 4914 VAL Chi-restraints excluded: chain I residue 4929 LEU Chi-restraints excluded: chain I residue 4944 ARG Chi-restraints excluded: chain I residue 4951 LYS Chi-restraints excluded: chain I residue 4977 THR Chi-restraints excluded: chain I residue 5002 GLU Chi-restraints excluded: chain G residue 65 CYS Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 131 LEU Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 223 PHE Chi-restraints excluded: chain G residue 244 LEU Chi-restraints excluded: chain G residue 262 LEU Chi-restraints excluded: chain G residue 282 ILE Chi-restraints excluded: chain G residue 285 VAL Chi-restraints excluded: chain G residue 330 ASP Chi-restraints excluded: chain G residue 331 VAL Chi-restraints excluded: chain G residue 351 VAL Chi-restraints excluded: chain G residue 398 SER Chi-restraints excluded: chain G residue 520 ASN Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain G residue 563 VAL Chi-restraints excluded: chain G residue 569 ILE Chi-restraints excluded: chain G residue 589 LEU Chi-restraints excluded: chain G residue 599 VAL Chi-restraints excluded: chain G residue 605 SER Chi-restraints excluded: chain G residue 608 VAL Chi-restraints excluded: chain G residue 631 LEU Chi-restraints excluded: chain G residue 635 THR Chi-restraints excluded: chain G residue 647 ASN Chi-restraints excluded: chain G residue 668 VAL Chi-restraints excluded: chain G residue 710 ASP Chi-restraints excluded: chain G residue 737 LEU Chi-restraints excluded: chain G residue 746 CYS Chi-restraints excluded: chain G residue 749 ASP Chi-restraints excluded: chain G residue 756 SER Chi-restraints excluded: chain G residue 767 VAL Chi-restraints excluded: chain G residue 772 ASN Chi-restraints excluded: chain G residue 780 VAL Chi-restraints excluded: chain G residue 840 VAL Chi-restraints excluded: chain G residue 904 HIS Chi-restraints excluded: chain G residue 948 ASP Chi-restraints excluded: chain G residue 1123 VAL Chi-restraints excluded: chain G residue 1204 LEU Chi-restraints excluded: chain G residue 1228 ILE Chi-restraints excluded: chain G residue 1254 HIS Chi-restraints excluded: chain G residue 1257 VAL Chi-restraints excluded: chain G residue 1595 LEU Chi-restraints excluded: chain G residue 1676 LEU Chi-restraints excluded: chain G residue 1702 HIS Chi-restraints excluded: chain G residue 1703 LEU Chi-restraints excluded: chain G residue 1736 VAL Chi-restraints excluded: chain G residue 1835 GLU Chi-restraints excluded: chain G residue 1839 VAL Chi-restraints excluded: chain G residue 1850 VAL Chi-restraints excluded: chain G residue 1870 VAL Chi-restraints excluded: chain G residue 1929 MET Chi-restraints excluded: chain G residue 1944 GLU Chi-restraints excluded: chain G residue 2117 VAL Chi-restraints excluded: chain G residue 2165 LEU Chi-restraints excluded: chain G residue 2188 ASN Chi-restraints excluded: chain G residue 2229 VAL Chi-restraints excluded: chain G residue 2256 TYR Chi-restraints excluded: chain G residue 2339 VAL Chi-restraints excluded: chain G residue 2342 ASN Chi-restraints excluded: chain G residue 2376 LEU Chi-restraints excluded: chain G residue 2377 LEU Chi-restraints excluded: chain G residue 3639 THR Chi-restraints excluded: chain G residue 3770 LEU Chi-restraints excluded: chain G residue 3781 GLN Chi-restraints excluded: chain G residue 3787 LYS Chi-restraints excluded: chain G residue 3805 LEU Chi-restraints excluded: chain G residue 3832 ILE Chi-restraints excluded: chain G residue 3903 LEU Chi-restraints excluded: chain G residue 3907 THR Chi-restraints excluded: chain G residue 3915 ILE Chi-restraints excluded: chain G residue 3930 ILE Chi-restraints excluded: chain G residue 3955 MET Chi-restraints excluded: chain G residue 4036 VAL Chi-restraints excluded: chain G residue 4039 MET Chi-restraints excluded: chain G residue 4045 VAL Chi-restraints excluded: chain G residue 4047 MET Chi-restraints excluded: chain G residue 4145 VAL Chi-restraints excluded: chain G residue 4233 LEU Chi-restraints excluded: chain G residue 4235 VAL Chi-restraints excluded: chain G residue 4571 PHE Chi-restraints excluded: chain G residue 4644 TRP Chi-restraints excluded: chain G residue 4645 CYS Chi-restraints excluded: chain G residue 4691 GLN Chi-restraints excluded: chain G residue 4800 LEU Chi-restraints excluded: chain G residue 4807 PHE Chi-restraints excluded: chain G residue 4827 LEU Chi-restraints excluded: chain G residue 4832 HIS Chi-restraints excluded: chain G residue 4914 VAL Chi-restraints excluded: chain G residue 4944 ARG Chi-restraints excluded: chain G residue 4951 LYS Chi-restraints excluded: chain G residue 4977 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 10.0000 chunk 36 optimal weight: 9.9990 chunk 21 optimal weight: 40.0000 chunk 27 optimal weight: 1.9990 chunk 1 optimal weight: 40.0000 chunk 25 optimal weight: 6.9990 chunk 24 optimal weight: 1.9990 chunk 23 optimal weight: 6.9990 chunk 15 optimal weight: 5.9990 chunk 14 optimal weight: 0.0270 chunk 39 optimal weight: 0.9980 overall best weight: 2.2044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** F 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 HIS ** H 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 87 HIS ** B 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 877 ASN ** B 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3896 ASN ** E4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 520 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 921 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1693 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 597 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 879 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2127 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G2161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G4553 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.095056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3341 r_free = 0.3341 target = 0.077682 restraints weight = 523167.074| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3304 r_free = 0.3304 target = 0.076517 restraints weight = 378952.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.077055 restraints weight = 356349.834| |-----------------------------------------------------------------------------| r_work (final): 0.3305 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7820 moved from start: 0.5167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 123012 Z= 0.189 Angle : 0.685 17.665 167720 Z= 0.332 Chirality : 0.040 0.490 19600 Planarity : 0.004 0.096 22092 Dihedral : 5.410 49.665 18080 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 11.87 Ramachandran Plot: Outliers : 0.14 % Allowed : 10.86 % Favored : 88.99 % Rotamer: Outliers : 3.15 % Allowed : 17.69 % Favored : 79.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.61 % Cis-general : 0.00 % Twisted Proline : 2.44 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.07), residues: 13356 helix: 0.33 (0.07), residues: 5776 sheet: -1.30 (0.16), residues: 1112 loop : -2.62 (0.07), residues: 6468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP B2886 HIS 0.005 0.001 HIS E4156 PHE 0.043 0.001 PHE I4922 TYR 0.032 0.001 TYR E1712 ARG 0.013 0.000 ARG E 728 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34175.67 seconds wall clock time: 565 minutes 26.90 seconds (33926.90 seconds total)