Starting phenix.real_space_refine on Tue Mar 12 04:19:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x33_22016/03_2024/6x33_22016_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x33_22016/03_2024/6x33_22016.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x33_22016/03_2024/6x33_22016.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x33_22016/03_2024/6x33_22016.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x33_22016/03_2024/6x33_22016_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x33_22016/03_2024/6x33_22016_neut.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs 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: 5 Type Number sf(0) Gaussians Zn 4 6.06 5 S 620 5.16 5 C 71756 2.51 5 N 19892 2.21 5 O 20100 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 5": "OE1" <-> "OE2" Residue "B ARG 76": "NH1" <-> "NH2" Residue "B ARG 125": "NH1" <-> "NH2" Residue "B ARG 178": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B GLU 396": "OE1" <-> "OE2" Residue "B GLU 462": "OE1" <-> "OE2" Residue "B ARG 469": "NH1" <-> "NH2" Residue "B ARG 474": "NH1" <-> "NH2" Residue "B GLU 524": "OE1" <-> "OE2" Residue "B ARG 553": "NH1" <-> "NH2" Residue "B ARG 683": "NH1" <-> "NH2" Residue "B ARG 1000": "NH1" <-> "NH2" Residue "B GLU 1093": "OE1" <-> "OE2" Residue "B ARG 1110": "NH1" <-> "NH2" Residue "B GLU 1251": "OE1" <-> "OE2" Residue "B ARG 1271": "NH1" <-> "NH2" Residue "B ARG 1290": "NH1" <-> "NH2" Residue "B ARG 1594": "NH1" <-> "NH2" Residue "B ARG 1607": "NH1" <-> "NH2" Residue "B ARG 1618": "NH1" <-> "NH2" Residue "B GLU 1632": "OE1" <-> "OE2" Residue "B GLU 1643": "OE1" <-> "OE2" Residue "B ARG 1656": "NH1" <-> "NH2" Residue "B ARG 1725": "NH1" <-> "NH2" Residue "B ARG 1743": "NH1" <-> "NH2" Residue "B ARG 1798": "NH1" <-> "NH2" Residue "B ARG 1828": "NH1" <-> "NH2" Residue "B ARG 2000": "NH1" <-> "NH2" Residue "B ARG 2141": "NH1" <-> "NH2" Residue "B GLU 2175": "OE1" <-> "OE2" Residue "B GLU 2206": "OE1" <-> "OE2" Residue "B GLU 2210": "OE1" <-> "OE2" Residue "B ARG 2242": "NH1" <-> "NH2" Residue "B ARG 2356": "NH1" <-> "NH2" Residue "B ARG 2613": "NH1" <-> "NH2" Residue "B ARG 3625": "NH1" <-> "NH2" Residue "B ARG 3633": "NH1" <-> "NH2" Residue "B ARG 3644": "NH1" <-> "NH2" Residue "B GLU 3708": "OE1" <-> "OE2" Residue "B GLU 3784": "OE1" <-> "OE2" Residue "B ARG 3881": "NH1" <-> "NH2" Residue "B ARG 3899": "NH1" <-> "NH2" Residue "B ARG 3944": "NH1" <-> "NH2" Residue "B ARG 3979": "NH1" <-> "NH2" Residue "B ARG 4037": "NH1" <-> "NH2" Residue "B ARG 4132": "NH1" <-> "NH2" Residue "B ARG 4170": "NH1" <-> "NH2" Residue "B ARG 4187": "NH1" <-> "NH2" Residue "B ARG 4671": "NH1" <-> "NH2" Residue "B ARG 4734": "NH1" <-> "NH2" Residue "B ARG 4822": "NH1" <-> "NH2" Residue "B ARG 4858": "NH1" <-> "NH2" Residue "B ARG 4911": "NH1" <-> "NH2" Residue "B GLU 4940": "OE1" <-> "OE2" Residue "B ARG 4949": "NH1" <-> "NH2" Residue "B ARG 5027": "NH1" <-> "NH2" Residue "C ARG 75": "NH1" <-> "NH2" Residue "D GLU 5": "OE1" <-> "OE2" Residue "E ARG 76": "NH1" <-> "NH2" Residue "E ARG 125": "NH1" <-> "NH2" Residue "E ARG 178": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E GLU 396": "OE1" <-> "OE2" Residue "E GLU 462": "OE1" <-> "OE2" Residue "E ARG 469": "NH1" <-> "NH2" Residue "E ARG 474": "NH1" <-> "NH2" Residue "E GLU 524": "OE1" <-> "OE2" Residue "E ARG 553": "NH1" <-> "NH2" Residue "E ARG 683": "NH1" <-> "NH2" Residue "E ARG 1000": "NH1" <-> "NH2" Residue "E GLU 1093": "OE1" <-> "OE2" Residue "E ARG 1110": "NH1" <-> "NH2" Residue "E GLU 1251": "OE1" <-> "OE2" Residue "E ARG 1271": "NH1" <-> "NH2" Residue "E ARG 1290": "NH1" <-> "NH2" Residue "E ARG 1594": "NH1" <-> "NH2" Residue "E ARG 1607": "NH1" <-> "NH2" Residue "E ARG 1618": "NH1" <-> "NH2" Residue "E GLU 1632": "OE1" <-> "OE2" Residue "E GLU 1643": "OE1" <-> "OE2" Residue "E ARG 1656": "NH1" <-> "NH2" Residue "E ARG 1725": "NH1" <-> "NH2" Residue "E ARG 1743": "NH1" <-> "NH2" Residue "E ARG 1798": "NH1" <-> "NH2" Residue "E ARG 1828": "NH1" <-> "NH2" Residue "E ARG 2000": "NH1" <-> "NH2" Residue "E ARG 2141": "NH1" <-> "NH2" Residue "E GLU 2175": "OE1" <-> "OE2" Residue "E GLU 2206": "OE1" <-> "OE2" Residue "E GLU 2210": "OE1" <-> "OE2" Residue "E ARG 2242": "NH1" <-> "NH2" Residue "E ARG 2356": "NH1" <-> "NH2" Residue "E ARG 2613": "NH1" <-> "NH2" Residue "E ARG 3625": "NH1" <-> "NH2" Residue "E ARG 3633": "NH1" <-> "NH2" Residue "E ARG 3644": "NH1" <-> "NH2" Residue "E GLU 3708": "OE1" <-> "OE2" Residue "E GLU 3784": "OE1" <-> "OE2" Residue "E ARG 3881": "NH1" <-> "NH2" Residue "E ARG 3899": "NH1" <-> "NH2" Residue "E ARG 3944": "NH1" <-> "NH2" Residue "E ARG 3979": "NH1" <-> "NH2" Residue "E ARG 4037": "NH1" <-> "NH2" Residue "E ARG 4132": "NH1" <-> "NH2" Residue "E ARG 4170": "NH1" <-> "NH2" Residue "E ARG 4187": "NH1" <-> "NH2" Residue "E ARG 4671": "NH1" <-> "NH2" Residue "E ARG 4734": "NH1" <-> "NH2" Residue "E ARG 4822": "NH1" <-> "NH2" Residue "E ARG 4858": "NH1" <-> "NH2" Residue "E ARG 4911": "NH1" <-> "NH2" Residue "E GLU 4940": "OE1" <-> "OE2" Residue "E ARG 4949": "NH1" <-> "NH2" Residue "E ARG 5027": "NH1" <-> "NH2" Residue "F ARG 75": "NH1" <-> "NH2" Residue "G GLU 5": "OE1" <-> "OE2" Residue "H ARG 76": "NH1" <-> "NH2" Residue "H ARG 125": "NH1" <-> "NH2" Residue "H ARG 178": "NH1" <-> "NH2" Residue "H ARG 266": "NH1" <-> "NH2" Residue "H GLU 396": "OE1" <-> "OE2" Residue "H GLU 462": "OE1" <-> "OE2" Residue "H ARG 469": "NH1" <-> "NH2" Residue "H ARG 474": "NH1" <-> "NH2" Residue "H GLU 524": "OE1" <-> "OE2" Residue "H ARG 553": "NH1" <-> "NH2" Residue "H ARG 683": "NH1" <-> "NH2" Residue "H ARG 1000": "NH1" <-> "NH2" Residue "H GLU 1093": "OE1" <-> "OE2" Residue "H ARG 1110": "NH1" <-> "NH2" Residue "H GLU 1251": "OE1" <-> "OE2" Residue "H ARG 1271": "NH1" <-> "NH2" Residue "H ARG 1290": "NH1" <-> "NH2" Residue "H ARG 1594": "NH1" <-> "NH2" Residue "H ARG 1607": "NH1" <-> "NH2" Residue "H ARG 1618": "NH1" <-> "NH2" Residue "H GLU 1632": "OE1" <-> "OE2" Residue "H GLU 1643": "OE1" <-> "OE2" Residue "H ARG 1656": "NH1" <-> "NH2" Residue "H ARG 1725": "NH1" <-> "NH2" Residue "H ARG 1743": "NH1" <-> "NH2" Residue "H ARG 1798": "NH1" <-> "NH2" Residue "H ARG 1828": "NH1" <-> "NH2" Residue "H ARG 2000": "NH1" <-> "NH2" Residue "H ARG 2141": "NH1" <-> "NH2" Residue "H GLU 2175": "OE1" <-> "OE2" Residue "H GLU 2206": "OE1" <-> "OE2" Residue "H GLU 2210": "OE1" <-> "OE2" Residue "H ARG 2242": "NH1" <-> "NH2" Residue "H ARG 2356": "NH1" <-> "NH2" Residue "H ARG 2613": "NH1" <-> "NH2" Residue "H ARG 3625": "NH1" <-> "NH2" Residue "H ARG 3633": "NH1" <-> "NH2" Residue "H ARG 3644": "NH1" <-> "NH2" Residue "H GLU 3708": "OE1" <-> "OE2" Residue "H GLU 3784": "OE1" <-> "OE2" Residue "H ARG 3881": "NH1" <-> "NH2" Residue "H ARG 3899": "NH1" <-> "NH2" Residue "H ARG 3944": "NH1" <-> "NH2" Residue "H ARG 3979": "NH1" <-> "NH2" Residue "H ARG 4037": "NH1" <-> "NH2" Residue "H ARG 4132": "NH1" <-> "NH2" Residue "H ARG 4170": "NH1" <-> "NH2" Residue "H ARG 4187": "NH1" <-> "NH2" Residue "H ARG 4671": "NH1" <-> "NH2" Residue "H ARG 4734": "NH1" <-> "NH2" Residue "H ARG 4822": "NH1" <-> "NH2" Residue "H ARG 4858": "NH1" <-> "NH2" Residue "H ARG 4911": "NH1" <-> "NH2" Residue "H GLU 4940": "OE1" <-> "OE2" Residue "H ARG 4949": "NH1" <-> "NH2" Residue "H ARG 5027": "NH1" <-> "NH2" Residue "I ARG 75": "NH1" <-> "NH2" Residue "J GLU 5": "OE1" <-> "OE2" Residue "K ARG 76": "NH1" <-> "NH2" Residue "K ARG 125": "NH1" <-> "NH2" Residue "K ARG 178": "NH1" <-> "NH2" Residue "K ARG 266": "NH1" <-> "NH2" Residue "K GLU 396": "OE1" <-> "OE2" Residue "K GLU 462": "OE1" <-> "OE2" Residue "K ARG 469": "NH1" <-> "NH2" Residue "K ARG 474": "NH1" <-> "NH2" Residue "K GLU 524": "OE1" <-> "OE2" Residue "K ARG 553": "NH1" <-> "NH2" Residue "K ARG 683": "NH1" <-> "NH2" Residue "K ARG 1000": "NH1" <-> "NH2" Residue "K GLU 1093": "OE1" <-> "OE2" Residue "K ARG 1110": "NH1" <-> "NH2" Residue "K GLU 1251": "OE1" <-> "OE2" Residue "K ARG 1271": "NH1" <-> "NH2" Residue "K ARG 1290": "NH1" <-> "NH2" Residue "K ARG 1594": "NH1" <-> "NH2" Residue "K ARG 1607": "NH1" <-> "NH2" Residue "K ARG 1618": "NH1" <-> "NH2" Residue "K GLU 1632": "OE1" <-> "OE2" Residue "K GLU 1643": "OE1" <-> "OE2" Residue "K ARG 1656": "NH1" <-> "NH2" Residue "K ARG 1725": "NH1" <-> "NH2" Residue "K ARG 1743": "NH1" <-> "NH2" Residue "K ARG 1798": "NH1" <-> "NH2" Residue "K ARG 1828": "NH1" <-> "NH2" Residue "K ARG 2000": "NH1" <-> "NH2" Residue "K ARG 2141": "NH1" <-> "NH2" Residue "K GLU 2175": "OE1" <-> "OE2" Residue "K GLU 2206": "OE1" <-> "OE2" Residue "K GLU 2210": "OE1" <-> "OE2" Residue "K ARG 2242": "NH1" <-> "NH2" Residue "K ARG 2356": "NH1" <-> "NH2" Residue "K ARG 2613": "NH1" <-> "NH2" Residue "K ARG 3625": "NH1" <-> "NH2" Residue "K ARG 3633": "NH1" <-> "NH2" Residue "K ARG 3644": "NH1" <-> "NH2" Residue "K GLU 3708": "OE1" <-> "OE2" Residue "K GLU 3784": "OE1" <-> "OE2" Residue "K ARG 3881": "NH1" <-> "NH2" Residue "K ARG 3899": "NH1" <-> "NH2" Residue "K ARG 3944": "NH1" <-> "NH2" Residue "K ARG 3979": "NH1" <-> "NH2" Residue "K ARG 4037": "NH1" <-> "NH2" Residue "K ARG 4132": "NH1" <-> "NH2" Residue "K ARG 4170": "NH1" <-> "NH2" Residue "K ARG 4187": "NH1" <-> "NH2" Residue "K ARG 4671": "NH1" <-> "NH2" Residue "K ARG 4734": "NH1" <-> "NH2" Residue "K ARG 4822": "NH1" <-> "NH2" Residue "K ARG 4858": "NH1" <-> "NH2" Residue "K ARG 4911": "NH1" <-> "NH2" Residue "K GLU 4940": "OE1" <-> "OE2" Residue "K ARG 4949": "NH1" <-> "NH2" Residue "K ARG 5027": "NH1" <-> "NH2" Residue "L ARG 75": "NH1" <-> "NH2" Time to flip residues: 1.47s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 112372 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 727 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 97 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 44 Chain: "B" Number of atoms: 26597 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 Conformer: "B" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 bond proxies already assigned to first conformer: 27069 Chain: "C" Number of atoms: 768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 768 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 88} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 387 Unresolved non-hydrogen dihedrals: 244 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 1, 'GLU:plan': 20, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 188 Chain: "D" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 727 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 97 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 44 Chain: "E" Number of atoms: 26597 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 Conformer: "B" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 bond proxies already assigned to first conformer: 27069 Chain: "F" Number of atoms: 768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 768 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 88} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 387 Unresolved non-hydrogen dihedrals: 244 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 1, 'GLU:plan': 20, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 188 Chain: "G" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 727 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 97 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 44 Chain: "H" Number of atoms: 26597 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 Conformer: "B" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 bond proxies already assigned to first conformer: 27069 Chain: "I" Number of atoms: 768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 768 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 88} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 387 Unresolved non-hydrogen dihedrals: 244 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 1, 'GLU:plan': 20, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 188 Chain: "J" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 727 Classifications: {'peptide': 106} Incomplete info: {'truncation_to_alanine': 21} Link IDs: {'PTRANS': 7, 'TRANS': 98} Unresolved non-hydrogen bonds: 82 Unresolved non-hydrogen angles: 97 Unresolved non-hydrogen dihedrals: 67 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 44 Chain: "K" Number of atoms: 26597 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 Conformer: "B" Number of residues, atoms: 3816, 26582 Classifications: {'peptide': 3816} Incomplete info: {'truncation_to_alanine': 1161} Link IDs: {'PTRANS': 153, 'TRANS': 3662} Chain breaks: 56 Unresolved chain link angles: 17 Unresolved non-hydrogen bonds: 3710 Unresolved non-hydrogen angles: 4785 Unresolved non-hydrogen dihedrals: 2803 Unresolved non-hydrogen chiralities: 145 Planarities with less than four sites: {'GLN:plan1': 40, 'UNK:plan-1': 358, 'ASP:plan': 95, 'TYR:plan': 13, 'ASN:plan1': 37, 'TRP:plan': 6, 'HIS:plan': 21, 'PHE:plan': 14, 'GLU:plan': 172, 'ARG:plan': 72} Unresolved non-hydrogen planarities: 2296 bond proxies already assigned to first conformer: 27069 Chain: "L" Number of atoms: 768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 135, 768 Classifications: {'peptide': 135} Incomplete info: {'truncation_to_alanine': 88} Link IDs: {'PTRANS': 2, 'TRANS': 132} Chain breaks: 3 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 310 Unresolved non-hydrogen angles: 387 Unresolved non-hydrogen dihedrals: 244 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 4, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 9, 'PHE:plan': 1, 'GLU:plan': 20, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 188 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 27263 SG CYS B5025 177.801 159.614 83.846 1.00116.39 S ATOM 55355 SG CYS E5025 149.946 177.801 83.846 1.00116.39 S ATOM 83447 SG CYS H5025 131.758 149.947 83.846 1.00116.39 S ATOM A08WJ SG CYS K5025 159.613 131.760 83.846 1.00116.39 S Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N ALYS B2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS B2750 " occ=0.50 residue: pdb=" N ALYS E2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS E2750 " occ=0.50 residue: pdb=" N ALYS H2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS H2750 " occ=0.50 residue: pdb=" N ALYS K2750 " occ=0.50 ... (8 atoms not shown) pdb=" CB BLYS K2750 " occ=0.50 Time building chain proxies: 81.23, per 1000 atoms: 0.72 Number of scatterers: 112372 At special positions: 0 Unit cell: (310.65, 310.65, 198.38, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Zn 4 29.99 S 620 16.00 O 20100 8.00 N 19892 7.00 C 71756 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: 30.18 Conformation dependent library (CDL) restraints added in 28.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN B5101 " pdb="ZN ZN B5101 " - pdb=" NE2 HIS B4981 " pdb="ZN ZN B5101 " - pdb=" NE2 HIS B4976 " pdb="ZN ZN B5101 " - pdb=" SG CYS B5025 " pdb=" ZN E5101 " pdb="ZN ZN E5101 " - pdb=" NE2 HIS E4981 " pdb="ZN ZN E5101 " - pdb=" NE2 HIS E4976 " pdb="ZN ZN E5101 " - pdb=" SG CYS E5025 " pdb=" ZN H5101 " pdb="ZN ZN H5101 " - pdb=" NE2 HIS H4981 " pdb="ZN ZN H5101 " - pdb=" NE2 HIS H4976 " pdb="ZN ZN H5101 " - pdb=" SG CYS H5025 " pdb=" ZN K5101 " pdb="ZN ZN K5101 " - pdb=" NE2 HIS K4981 " pdb="ZN ZN K5101 " - pdb=" NE2 HIS K4976 " pdb="ZN ZN K5101 " - pdb=" SG CYS K5025 " 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 30624 Finding SS restraints... Secondary structure from input PDB file: 668 helices and 116 sheets defined 60.2% alpha, 9.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 15.39 Creating SS restraints... Processing helix chain 'A' and resid 39 through 43 Processing helix chain 'A' and resid 56 through 66 Processing helix chain 'B' and resid 74 through 84 Processing helix chain 'B' and resid 394 through 419 removed outlier: 3.654A pdb=" N LEU B 410 " --> pdb=" O SER B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 450 removed outlier: 3.518A pdb=" N SER B 444 " --> pdb=" O GLY B 440 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY B 450 " --> pdb=" O GLN B 446 " (cutoff:3.500A) Processing helix chain 'B' and resid 460 through 478 Processing helix chain 'B' and resid 482 through 495 Processing helix chain 'B' and resid 499 through 508 removed outlier: 3.597A pdb=" N GLU B 505 " --> pdb=" O ALA B 501 " (cutoff:3.500A) Processing helix chain 'B' and resid 508 through 531 removed outlier: 3.692A pdb=" N GLU B 513 " --> pdb=" O GLU B 509 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N SER B 514 " --> pdb=" O GLU B 510 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU B 517 " --> pdb=" O GLU B 513 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN B 520 " --> pdb=" O LYS B 516 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR B 523 " --> pdb=" O VAL B 519 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU B 524 " --> pdb=" O ASN B 520 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER B 528 " --> pdb=" O GLU B 524 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU B 529 " --> pdb=" O ILE B 525 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 540 removed outlier: 3.732A pdb=" N CYS B 537 " --> pdb=" O ASN B 533 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU B 539 " --> pdb=" O ALA B 535 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE B 540 " --> pdb=" O ASN B 536 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 552 removed outlier: 3.862A pdb=" N LEU B 547 " --> pdb=" O ASN B 543 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP B 552 " --> pdb=" O VAL B 548 " (cutoff:3.500A) Processing helix chain 'B' and resid 556 through 571 removed outlier: 3.772A pdb=" N ILE B 560 " --> pdb=" O ALA B 556 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N CYS B 566 " --> pdb=" O GLU B 562 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE B 569 " --> pdb=" O TYR B 565 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU B 570 " --> pdb=" O CYS B 566 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 576 Processing helix chain 'B' and resid 579 through 593 removed outlier: 3.573A pdb=" N ILE B 583 " --> pdb=" O GLN B 579 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS B 584 " --> pdb=" O GLU B 580 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N SER B 585 " --> pdb=" O ASN B 581 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE B 586 " --> pdb=" O HIS B 582 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU B 590 " --> pdb=" O ILE B 586 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP B 591 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing helix chain 'B' and resid 598 through 609 removed outlier: 3.546A pdb=" N VAL B 602 " --> pdb=" O LYS B 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU B 603 " --> pdb=" O VAL B 599 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU B 606 " --> pdb=" O VAL B 602 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N CYS B 607 " --> pdb=" O LEU B 603 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL B 608 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N CYS B 609 " --> pdb=" O SER B 605 " (cutoff:3.500A) Processing helix chain 'B' and resid 614 through 626 removed outlier: 3.820A pdb=" N GLN B 618 " --> pdb=" O VAL B 614 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASP B 619 " --> pdb=" O ARG B 615 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU B 620 " --> pdb=" O SER B 616 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN B 624 " --> pdb=" O LEU B 620 " (cutoff:3.500A) Processing helix chain 'B' and resid 810 through 814 removed outlier: 3.519A pdb=" N GLU B 813 " --> pdb=" O PRO B 810 " (cutoff:3.500A) Processing helix chain 'B' and resid 847 through 852 removed outlier: 3.575A pdb=" N VAL B 852 " --> pdb=" O HIS B 848 " (cutoff:3.500A) Processing helix chain 'B' and resid 867 through 890 removed outlier: 3.547A pdb=" N ARG B 886 " --> pdb=" O TRP B 882 " (cutoff:3.500A) Processing helix chain 'B' and resid 905 through 908 removed outlier: 3.590A pdb=" N VAL B 908 " --> pdb=" O PRO B 905 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 905 through 908' Processing helix chain 'B' and resid 914 through 936 removed outlier: 3.586A pdb=" N TYR B 920 " --> pdb=" O PRO B 916 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR B 928 " --> pdb=" O MET B 924 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU B 929 " --> pdb=" O SER B 925 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA B 934 " --> pdb=" O LYS B 930 " (cutoff:3.500A) Processing helix chain 'B' and resid 944 through 949 removed outlier: 3.912A pdb=" N ASP B 948 " --> pdb=" O GLU B 944 " (cutoff:3.500A) Processing helix chain 'B' and resid 978 through 1004 removed outlier: 3.744A pdb=" N ARG B 987 " --> pdb=" O THR B 983 " (cutoff:3.500A) Processing helix chain 'B' and resid 1018 through 1022 removed outlier: 3.600A pdb=" N LEU B1021 " --> pdb=" O ASN B1018 " (cutoff:3.500A) Processing helix chain 'B' and resid 1028 through 1049 Processing helix chain 'B' and resid 1217 through 1222 removed outlier: 3.836A pdb=" N GLU B1221 " --> pdb=" O CYS B1217 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLY B1222 " --> pdb=" O GLY B1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1217 through 1222' Processing helix chain 'B' and resid 1444 through 1446 No H-bonds generated for 'chain 'B' and resid 1444 through 1446' Processing helix chain 'B' and resid 1465 through 1469 removed outlier: 3.548A pdb=" N VAL B1469 " --> pdb=" O LEU B1466 " (cutoff:3.500A) Processing helix chain 'B' and resid 1497 through 1501 removed outlier: 3.508A pdb=" N PHE B1500 " --> pdb=" O GLY B1497 " (cutoff:3.500A) Processing helix chain 'B' and resid 1650 through 1655 Processing helix chain 'B' and resid 1656 through 1674 removed outlier: 3.691A pdb=" N PHE B1662 " --> pdb=" O ASP B1658 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG B1668 " --> pdb=" O SER B1664 " (cutoff:3.500A) Processing helix chain 'B' and resid 1678 through 1689 removed outlier: 3.640A pdb=" N HIS B1683 " --> pdb=" O ASN B1679 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA B1684 " --> pdb=" O ARG B1680 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU B1685 " --> pdb=" O VAL B1681 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS B1686 " --> pdb=" O ALA B1682 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER B1687 " --> pdb=" O HIS B1683 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N HIS B1688 " --> pdb=" O ALA B1684 " (cutoff:3.500A) Processing helix chain 'B' and resid 1690 through 1700 removed outlier: 3.606A pdb=" N HIS B1696 " --> pdb=" O ALA B1692 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA B1697 " --> pdb=" O GLN B1693 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU B1698 " --> pdb=" O LEU B1694 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU B1699 " --> pdb=" O LEU B1695 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP B1700 " --> pdb=" O HIS B1696 " (cutoff:3.500A) Processing helix chain 'B' and resid 1704 through 1717 removed outlier: 3.811A pdb=" N ILE B1716 " --> pdb=" O TYR B1712 " (cutoff:3.500A) Processing helix chain 'B' and resid 1721 through 1730 removed outlier: 3.526A pdb=" N ARG B1725 " --> pdb=" O GLU B1721 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER B1726 " --> pdb=" O SER B1722 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER B1729 " --> pdb=" O ARG B1725 " (cutoff:3.500A) Processing helix chain 'B' and resid 1739 through 1745 removed outlier: 3.614A pdb=" N ALA B1744 " --> pdb=" O PRO B1740 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE B1745 " --> pdb=" O GLU B1741 " (cutoff:3.500A) Processing helix chain 'B' and resid 1804 through 1826 removed outlier: 3.550A pdb=" N ASP B1810 " --> pdb=" O GLU B1806 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU B1818 " --> pdb=" O ARG B1814 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLN B1825 " --> pdb=" O ARG B1821 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS B1826 " --> pdb=" O ASP B1822 " (cutoff:3.500A) Processing helix chain 'B' and resid 1835 through 1852 removed outlier: 3.751A pdb=" N PHE B1839 " --> pdb=" O VAL B1835 " (cutoff:3.500A) Proline residue: B1841 - end of helix removed outlier: 3.829A pdb=" N LEU B1845 " --> pdb=" O PRO B1841 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL B1851 " --> pdb=" O SER B1847 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N MET B1852 " --> pdb=" O THR B1848 " (cutoff:3.500A) Processing helix chain 'B' and resid 1856 through 1868 removed outlier: 3.551A pdb=" N VAL B1860 " --> pdb=" O GLY B1856 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS B1861 " --> pdb=" O ASP B1857 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN B1862 " --> pdb=" O GLU B1858 " (cutoff:3.500A) Processing helix chain 'B' and resid 1933 through 1984 removed outlier: 3.578A pdb=" N LYS B1937 " --> pdb=" O PRO B1933 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN B1939 " --> pdb=" O SER B1935 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN B1942 " --> pdb=" O LEU B1938 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR B1946 " --> pdb=" O ASN B1942 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE B1947 " --> pdb=" O LEU B1943 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU B1952 " --> pdb=" O CYS B1948 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA B1972 " --> pdb=" O ASP B1968 " (cutoff:3.500A) Processing helix chain 'B' and resid 1988 through 1997 removed outlier: 3.575A pdb=" N THR B1992 " --> pdb=" O THR B1988 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG B1995 " --> pdb=" O GLU B1991 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG B1997 " --> pdb=" O ALA B1993 " (cutoff:3.500A) Processing helix chain 'B' and resid 2002 through 2011 Processing helix chain 'B' and resid 2025 through 2044 removed outlier: 3.657A pdb=" N ARG B2029 " --> pdb=" O PRO B2025 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLN B2030 " --> pdb=" O ASP B2026 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ASP B2031 " --> pdb=" O GLU B2027 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU B2032 " --> pdb=" O ILE B2028 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU B2040 " --> pdb=" O HIS B2036 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR B2041 " --> pdb=" O GLN B2037 " (cutoff:3.500A) Processing helix chain 'B' and resid 2094 through 2110 removed outlier: 3.858A pdb=" N VAL B2104 " --> pdb=" O SER B2100 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA B2107 " --> pdb=" O VAL B2103 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP B2110 " --> pdb=" O TRP B2106 " (cutoff:3.500A) Processing helix chain 'B' and resid 2114 through 2130 removed outlier: 3.720A pdb=" N ARG B2119 " --> pdb=" O PRO B2115 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA B2120 " --> pdb=" O GLU B2116 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER B2123 " --> pdb=" O ARG B2119 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU B2124 " --> pdb=" O ALA B2120 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU B2125 " --> pdb=" O MET B2121 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG B2127 " --> pdb=" O SER B2123 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN B2128 " --> pdb=" O LEU B2124 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP B2130 " --> pdb=" O HIS B2126 " (cutoff:3.500A) Processing helix chain 'B' and resid 2130 through 2139 removed outlier: 3.998A pdb=" N LEU B2135 " --> pdb=" O GLY B2131 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA B2138 " --> pdb=" O GLU B2134 " (cutoff:3.500A) Processing helix chain 'B' and resid 2149 through 2166 removed outlier: 3.553A pdb=" N GLN B2162 " --> pdb=" O GLU B2158 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER B2165 " --> pdb=" O GLY B2161 " (cutoff:3.500A) Processing helix chain 'B' and resid 2172 through 2187 removed outlier: 4.145A pdb=" N ASN B2177 " --> pdb=" O PRO B2173 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU B2178 " --> pdb=" O GLN B2174 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N MET B2179 " --> pdb=" O GLU B2175 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE B2180 " --> pdb=" O GLU B2176 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN B2181 " --> pdb=" O ASN B2177 " (cutoff:3.500A) Processing helix chain 'B' and resid 2190 through 2194 Processing helix chain 'B' and resid 2195 through 2203 removed outlier: 4.013A pdb=" N MET B2199 " --> pdb=" O HIS B2195 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ARG B2200 " --> pdb=" O PRO B2196 " (cutoff:3.500A) Processing helix chain 'B' and resid 2203 through 2211 removed outlier: 3.601A pdb=" N THR B2207 " --> pdb=" O GLY B2203 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET B2209 " --> pdb=" O HIS B2205 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL B2211 " --> pdb=" O THR B2207 " (cutoff:3.500A) Processing helix chain 'B' and resid 2211 through 2216 removed outlier: 3.591A pdb=" N VAL B2215 " --> pdb=" O VAL B2211 " (cutoff:3.500A) Processing helix chain 'B' and resid 2226 through 2242 removed outlier: 4.006A pdb=" N VAL B2230 " --> pdb=" O PHE B2226 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR B2231 " --> pdb=" O PRO B2227 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER B2232 " --> pdb=" O LYS B2228 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR B2239 " --> pdb=" O ARG B2235 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N CYS B2241 " --> pdb=" O LEU B2237 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG B2242 " --> pdb=" O CYS B2238 " (cutoff:3.500A) Processing helix chain 'B' and resid 2244 through 2253 removed outlier: 3.509A pdb=" N GLN B2248 " --> pdb=" O SER B2244 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER B2250 " --> pdb=" O GLN B2246 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET B2251 " --> pdb=" O ASN B2247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP B2253 " --> pdb=" O ARG B2249 " (cutoff:3.500A) Processing helix chain 'B' and resid 2254 through 2261 Processing helix chain 'B' and resid 2274 through 2280 Processing helix chain 'B' and resid 2285 through 2290 Processing helix chain 'B' and resid 2292 through 2309 removed outlier: 3.994A pdb=" N LEU B2296 " --> pdb=" O GLN B2292 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL B2299 " --> pdb=" O ASP B2295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER B2301 " --> pdb=" O GLU B2297 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR B2302 " --> pdb=" O LYS B2298 " (cutoff:3.500A) Processing helix chain 'B' and resid 2313 through 2318 removed outlier: 3.566A pdb=" N LYS B2317 " --> pdb=" O MET B2313 " (cutoff:3.500A) Processing helix chain 'B' and resid 2327 through 2341 removed outlier: 4.087A pdb=" N ARG B2331 " --> pdb=" O CYS B2327 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N TYR B2332 " --> pdb=" O GLY B2328 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE B2335 " --> pdb=" O ARG B2331 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU B2336 " --> pdb=" O TYR B2332 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE B2338 " --> pdb=" O ASP B2334 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA B2339 " --> pdb=" O PHE B2335 " (cutoff:3.500A) Processing helix chain 'B' and resid 2349 through 2359 removed outlier: 4.082A pdb=" N VAL B2353 " --> pdb=" O GLU B2349 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL B2354 " --> pdb=" O ASN B2350 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL B2355 " --> pdb=" O ALA B2351 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG B2356 " --> pdb=" O ASN B2352 " (cutoff:3.500A) Processing helix chain 'B' and resid 2361 through 2365 Processing helix chain 'B' and resid 2376 through 2385 removed outlier: 3.801A pdb=" N ILE B2381 " --> pdb=" O LEU B2377 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU B2382 " --> pdb=" O LEU B2378 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU B2383 " --> pdb=" O ALA B2379 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA B2384 " --> pdb=" O THR B2380 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE B2385 " --> pdb=" O ILE B2381 " (cutoff:3.500A) Processing helix chain 'B' and resid 2422 through 2438 removed outlier: 4.052A pdb=" N PHE B2426 " --> pdb=" O ALA B2422 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR B2427 " --> pdb=" O ILE B2423 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA B2429 " --> pdb=" O SER B2425 " (cutoff:3.500A) Processing helix chain 'B' and resid 2441 through 2446 removed outlier: 3.827A pdb=" N ALA B2446 " --> pdb=" O HIS B2442 " (cutoff:3.500A) Processing helix chain 'B' and resid 2450 through 2462 removed outlier: 4.085A pdb=" N ILE B2454 " --> pdb=" O GLU B2450 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU B2458 " --> pdb=" O ILE B2454 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG B2459 " --> pdb=" O ARG B2455 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER B2460 " --> pdb=" O ALA B2456 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU B2461 " --> pdb=" O ILE B2457 " (cutoff:3.500A) Processing helix chain 'B' and resid 2463 through 2473 removed outlier: 4.065A pdb=" N LEU B2467 " --> pdb=" O PRO B2463 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL B2468 " --> pdb=" O LEU B2464 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY B2469 " --> pdb=" O ASP B2465 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE B2470 " --> pdb=" O ASP B2466 " (cutoff:3.500A) Processing helix chain 'B' and resid 2497 through 2511 removed outlier: 3.860A pdb=" N ALA B2501 " --> pdb=" O PRO B2497 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER B2502 " --> pdb=" O ASP B2498 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE B2506 " --> pdb=" O SER B2502 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP B2508 " --> pdb=" O VAL B2504 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG B2509 " --> pdb=" O LEU B2505 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL B2510 " --> pdb=" O PHE B2506 " (cutoff:3.500A) Processing helix chain 'B' and resid 2516 through 2527 removed outlier: 3.932A pdb=" N LEU B2520 " --> pdb=" O GLN B2516 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL B2525 " --> pdb=" O HIS B2521 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY B2526 " --> pdb=" O VAL B2522 " (cutoff:3.500A) Processing helix chain 'B' and resid 2550 through 2557 removed outlier: 3.653A pdb=" N TYR B2554 " --> pdb=" O ALA B2550 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B2557 " --> pdb=" O ARG B2553 " (cutoff:3.500A) Processing helix chain 'B' and resid 2559 through 2566 removed outlier: 4.133A pdb=" N ILE B2563 " --> pdb=" O VAL B2559 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N THR B2564 " --> pdb=" O LEU B2560 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS B2565 " --> pdb=" O PRO B2561 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS B2566 " --> pdb=" O LEU B2562 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 2559 through 2566' Processing helix chain 'B' and resid 2580 through 2592 removed outlier: 3.662A pdb=" N THR B2586 " --> pdb=" O SER B2582 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR B2588 " --> pdb=" O LEU B2584 " (cutoff:3.500A) Processing helix chain 'B' and resid 2597 through 2613 removed outlier: 3.739A pdb=" N ASP B2602 " --> pdb=" O LYS B2598 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL B2603 " --> pdb=" O ALA B2599 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET B2609 " --> pdb=" O GLU B2605 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA B2610 " --> pdb=" O GLU B2606 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG B2613 " --> pdb=" O MET B2609 " (cutoff:3.500A) Processing helix chain 'B' and resid 2616 through 2629 removed outlier: 3.726A pdb=" N LEU B2620 " --> pdb=" O ARG B2616 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N HIS B2622 " --> pdb=" O SER B2618 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU B2623 " --> pdb=" O MET B2619 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG B2625 " --> pdb=" O GLN B2621 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N ARG B2626 " --> pdb=" O HIS B2622 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU B2627 " --> pdb=" O LEU B2623 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE B2629 " --> pdb=" O ARG B2625 " (cutoff:3.500A) Processing helix chain 'B' and resid 2642 through 2651 removed outlier: 3.539A pdb=" N UNK B2648 " --> pdb=" O UNK B2644 " (cutoff:3.500A) Processing helix chain 'B' and resid 2665 through 2683 Processing helix chain 'B' and resid 2689 through 2700 removed outlier: 3.562A pdb=" N UNK B2700 " --> pdb=" O UNK B2696 " (cutoff:3.500A) Processing helix chain 'B' and resid 2748 through 2750 No H-bonds generated for 'chain 'B' and resid 2748 through 2750' Processing helix chain 'B' and resid 2751 through 2772 Processing helix chain 'B' and resid 2793 through 2797 Processing helix chain 'B' and resid 2798 through 2819 removed outlier: 3.747A pdb=" N ILE B2804 " --> pdb=" O LYS B2800 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N TYR B2805 " --> pdb=" O ASP B2801 " (cutoff:3.500A) Proline residue: B2808 - end of helix removed outlier: 3.523A pdb=" N MET B2816 " --> pdb=" O SER B2812 " (cutoff:3.500A) Processing helix chain 'B' and resid 2868 through 2897 removed outlier: 3.816A pdb=" N GLN B2877 " --> pdb=" O ALA B2873 " (cutoff:3.500A) Processing helix chain 'B' and resid 2916 through 2933 removed outlier: 3.891A pdb=" N LYS B2922 " --> pdb=" O ARG B2918 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU B2926 " --> pdb=" O LYS B2922 " (cutoff:3.500A) Processing helix chain 'B' and resid 2957 through 2978 Processing helix chain 'B' and resid 3000 through 3018 Processing helix chain 'B' and resid 3033 through 3047 removed outlier: 3.533A pdb=" N UNK B3047 " --> pdb=" O UNK B3043 " (cutoff:3.500A) Processing helix chain 'B' and resid 3052 through 3060 removed outlier: 3.606A pdb=" N UNK B3058 " --> pdb=" O UNK B3054 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N UNK B3059 " --> pdb=" O UNK B3055 " (cutoff:3.500A) Processing helix chain 'B' and resid 3147 through 3165 Processing helix chain 'B' and resid 3174 through 3192 removed outlier: 3.610A pdb=" N UNK B3192 " --> pdb=" O UNK B3188 " (cutoff:3.500A) Processing helix chain 'B' and resid 3203 through 3217 Processing helix chain 'B' and resid 3226 through 3238 Processing helix chain 'B' and resid 3279 through 3288 Processing helix chain 'B' and resid 3293 through 3305 Processing helix chain 'B' and resid 3321 through 3335 Processing helix chain 'B' and resid 3347 through 3358 removed outlier: 3.527A pdb=" N UNK B3354 " --> pdb=" O UNK B3350 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N UNK B3355 " --> pdb=" O UNK B3351 " (cutoff:3.500A) Processing helix chain 'B' and resid 3366 through 3385 removed outlier: 3.546A pdb=" N UNK B3371 " --> pdb=" O UNK B3367 " (cutoff:3.500A) Processing helix chain 'B' and resid 3400 through 3427 removed outlier: 3.530A pdb=" N LEU B3406 " --> pdb=" O LEU B3402 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA B3408 " --> pdb=" O ARG B3404 " (cutoff:3.500A) Proline residue: B3411 - end of helix removed outlier: 3.724A pdb=" N ARG B3415 " --> pdb=" O PRO B3411 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR B3416 " --> pdb=" O LEU B3412 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL B3417 " --> pdb=" O LEU B3413 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASP B3418 " --> pdb=" O ILE B3414 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN B3419 " --> pdb=" O ARG B3415 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA B3422 " --> pdb=" O ASP B3418 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N HIS B3423 " --> pdb=" O ASN B3419 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU B3425 " --> pdb=" O ARG B3421 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR B3426 " --> pdb=" O ALA B3422 " (cutoff:3.500A) Processing helix chain 'B' and resid 3431 through 3449 removed outlier: 4.137A pdb=" N LEU B3435 " --> pdb=" O SER B3431 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N SER B3447 " --> pdb=" O PHE B3443 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS B3448 " --> pdb=" O ILE B3444 " (cutoff:3.500A) Processing helix chain 'B' and resid 3453 through 3461 removed outlier: 3.865A pdb=" N ASN B3458 " --> pdb=" O ARG B3454 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE B3459 " --> pdb=" O GLU B3455 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL B3460 " --> pdb=" O GLU B3456 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL B3461 " --> pdb=" O GLN B3457 " (cutoff:3.500A) Processing helix chain 'B' and resid 3510 through 3526 removed outlier: 3.523A pdb=" N UNK B3520 " --> pdb=" O UNK B3516 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N UNK B3521 " --> pdb=" O UNK B3517 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N UNK B3524 " --> pdb=" O UNK B3520 " (cutoff:3.500A) Processing helix chain 'B' and resid 3535 through 3544 Processing helix chain 'B' and resid 3549 through 3555 Processing helix chain 'B' and resid 3566 through 3573 Processing helix chain 'B' and resid 3587 through 3606 removed outlier: 3.572A pdb=" N UNK B3602 " --> pdb=" O UNK B3598 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N UNK B3603 " --> pdb=" O UNK B3599 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N UNK B3604 " --> pdb=" O UNK B3600 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N UNK B3605 " --> pdb=" O UNK B3601 " (cutoff:3.500A) Processing helix chain 'B' and resid 3625 through 3633 removed outlier: 3.848A pdb=" N VAL B3629 " --> pdb=" O ARG B3625 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA B3630 " --> pdb=" O ARG B3626 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG B3633 " --> pdb=" O VAL B3629 " (cutoff:3.500A) Processing helix chain 'B' and resid 3641 through 3657 removed outlier: 3.740A pdb=" N ASN B3647 " --> pdb=" O HIS B3643 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER B3652 " --> pdb=" O MET B3648 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA B3655 " --> pdb=" O GLU B3651 " (cutoff:3.500A) Processing helix chain 'B' and resid 3665 through 3676 Processing helix chain 'B' and resid 3692 through 3706 removed outlier: 3.520A pdb=" N LEU B3697 " --> pdb=" O PRO B3693 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE B3701 " --> pdb=" O LEU B3697 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG B3703 " --> pdb=" O LEU B3699 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR B3704 " --> pdb=" O HIS B3700 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA B3705 " --> pdb=" O PHE B3701 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU B3706 " --> pdb=" O SER B3702 " (cutoff:3.500A) Processing helix chain 'B' and resid 3715 through 3728 removed outlier: 3.513A pdb=" N MET B3719 " --> pdb=" O ASP B3715 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP B3723 " --> pdb=" O MET B3719 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE B3724 " --> pdb=" O ALA B3720 " (cutoff:3.500A) Processing helix chain 'B' and resid 3748 through 3768 removed outlier: 3.927A pdb=" N LEU B3765 " --> pdb=" O GLN B3761 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N HIS B3766 " --> pdb=" O GLN B3762 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASN B3767 " --> pdb=" O ALA B3763 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ARG B3768 " --> pdb=" O ARG B3764 " (cutoff:3.500A) Processing helix chain 'B' and resid 3772 through 3782 removed outlier: 3.673A pdb=" N GLN B3776 " --> pdb=" O GLU B3772 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ILE B3778 " --> pdb=" O VAL B3774 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER B3779 " --> pdb=" O LEU B3775 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N CYS B3781 " --> pdb=" O MET B3777 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS B3782 " --> pdb=" O ILE B3778 " (cutoff:3.500A) Processing helix chain 'B' and resid 3786 through 3798 removed outlier: 3.839A pdb=" N SER B3790 " --> pdb=" O GLY B3786 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS B3794 " --> pdb=" O SER B3790 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU B3795 " --> pdb=" O SER B3791 " (cutoff:3.500A) Processing helix chain 'B' and resid 3804 through 3819 removed outlier: 3.861A pdb=" N GLN B3808 " --> pdb=" O ASN B3804 " (cutoff:3.500A) Processing helix chain 'B' and resid 3822 through 3833 Processing helix chain 'B' and resid 3838 through 3850 removed outlier: 3.854A pdb=" N ARG B3844 " --> pdb=" O ASN B3840 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN B3845 " --> pdb=" O ALA B3841 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN B3846 " --> pdb=" O PHE B3842 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS B3847 " --> pdb=" O GLU B3843 " (cutoff:3.500A) Processing helix chain 'B' and resid 3872 through 3887 removed outlier: 3.607A pdb=" N ASP B3878 " --> pdb=" O GLU B3874 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N CYS B3887 " --> pdb=" O LEU B3883 " (cutoff:3.500A) Processing helix chain 'B' and resid 3891 through 3900 removed outlier: 4.035A pdb=" N GLN B3895 " --> pdb=" O ASN B3891 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR B3897 " --> pdb=" O ASP B3893 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU B3898 " --> pdb=" O PHE B3894 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG B3899 " --> pdb=" O GLN B3895 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR B3900 " --> pdb=" O ASN B3896 " (cutoff:3.500A) Processing helix chain 'B' and resid 3909 through 3932 removed outlier: 3.702A pdb=" N ARG B3920 " --> pdb=" O ASP B3916 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU B3923 " --> pdb=" O LEU B3919 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N SER B3924 " --> pdb=" O ARG B3920 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TRP B3930 " --> pdb=" O SER B3926 " (cutoff:3.500A) Processing helix chain 'B' and resid 3939 through 3964 removed outlier: 3.632A pdb=" N ARG B3944 " --> pdb=" O GLU B3940 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE B3957 " --> pdb=" O ALA B3953 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU B3962 " --> pdb=" O ASN B3958 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR B3963 " --> pdb=" O SER B3959 " (cutoff:3.500A) Processing helix chain 'B' and resid 3968 through 3977 removed outlier: 3.610A pdb=" N GLN B3973 " --> pdb=" O THR B3969 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER B3974 " --> pdb=" O GLY B3970 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HIS B3977 " --> pdb=" O GLN B3973 " (cutoff:3.500A) Processing helix chain 'B' and resid 3980 through 4001 removed outlier: 3.820A pdb=" N VAL B3985 " --> pdb=" O TRP B3981 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY B3986 " --> pdb=" O ASP B3982 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE B3987 " --> pdb=" O ALA B3983 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS B3989 " --> pdb=" O VAL B3985 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N HIS B3993 " --> pdb=" O HIS B3989 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N MET B3996 " --> pdb=" O ALA B3992 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN B4000 " --> pdb=" O MET B3996 " (cutoff:3.500A) Processing helix chain 'B' and resid 4005 through 4029 removed outlier: 3.590A pdb=" N GLU B4010 " --> pdb=" O GLU B4006 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP B4013 " --> pdb=" O LYS B4009 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL B4020 " --> pdb=" O LYS B4016 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N MET B4021 " --> pdb=" O ASP B4017 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU B4022 " --> pdb=" O MET B4018 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B4025 " --> pdb=" O MET B4021 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLY B4028 " --> pdb=" O SER B4024 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN B4029 " --> pdb=" O LEU B4025 " (cutoff:3.500A) Processing helix chain 'B' and resid 4033 through 4046 removed outlier: 3.744A pdb=" N GLN B4038 " --> pdb=" O MET B4034 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET B4039 " --> pdb=" O ILE B4035 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL B4040 " --> pdb=" O ALA B4036 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP B4041 " --> pdb=" O ARG B4037 " (cutoff:3.500A) Processing helix chain 'B' and resid 4046 through 4069 removed outlier: 3.695A pdb=" N ILE B4053 " --> pdb=" O ASN B4049 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N PHE B4060 " --> pdb=" O PHE B4056 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU B4063 " --> pdb=" O MET B4059 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS B4064 " --> pdb=" O PHE B4060 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP B4065 " --> pdb=" O LEU B4061 " (cutoff:3.500A) Processing helix chain 'B' and resid 4070 through 4076 removed outlier: 3.570A pdb=" N VAL B4076 " --> pdb=" O PHE B4072 " (cutoff:3.500A) Processing helix chain 'B' and resid 4127 through 4148 removed outlier: 3.546A pdb=" N LEU B4145 " --> pdb=" O LEU B4141 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER B4146 " --> pdb=" O LEU B4142 " (cutoff:3.500A) Processing helix chain 'B' and resid 4152 through 4154 No H-bonds generated for 'chain 'B' and resid 4152 through 4154' Processing helix chain 'B' and resid 4155 through 4162 removed outlier: 3.676A pdb=" N ALA B4162 " --> pdb=" O PHE B4158 " (cutoff:3.500A) Processing helix chain 'B' and resid 4162 through 4169 Processing helix chain 'B' and resid 4193 through 4201 removed outlier: 3.693A pdb=" N GLU B4201 " --> pdb=" O ARG B4197 " (cutoff:3.500A) Processing helix chain 'B' and resid 4202 through 4219 removed outlier: 3.517A pdb=" N ILE B4213 " --> pdb=" O LYS B4209 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE B4214 " --> pdb=" O ARG B4210 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP B4215 " --> pdb=" O GLN B4211 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL B4217 " --> pdb=" O ILE B4213 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN B4218 " --> pdb=" O PHE B4214 " (cutoff:3.500A) Processing helix chain 'B' and resid 4226 through 4245 removed outlier: 3.515A pdb=" N GLU B4239 " --> pdb=" O ASP B4235 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N GLN B4241 " --> pdb=" O ILE B4237 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE B4242 " --> pdb=" O PHE B4238 " (cutoff:3.500A) Processing helix chain 'B' and resid 4316 through 4330 removed outlier: 3.522A pdb=" N UNK B4326 " --> pdb=" O UNK B4322 " (cutoff:3.500A) Processing helix chain 'B' and resid 4544 through 4556 removed outlier: 3.511A pdb=" N LEU B4553 " --> pdb=" O PHE B4549 " (cutoff:3.500A) Processing helix chain 'B' and resid 4556 through 4575 removed outlier: 3.510A pdb=" N ARG B4561 " --> pdb=" O PHE B4557 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N PHE B4566 " --> pdb=" O PHE B4562 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU B4567 " --> pdb=" O LEU B4563 " (cutoff:3.500A) Processing helix chain 'B' and resid 4576 through 4578 No H-bonds generated for 'chain 'B' and resid 4576 through 4578' Processing helix chain 'B' and resid 4636 through 4663 removed outlier: 3.511A pdb=" N LEU B4641 " --> pdb=" O MET B4637 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG B4642 " --> pdb=" O GLU B4638 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N CYS B4643 " --> pdb=" O PRO B4639 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU B4646 " --> pdb=" O ARG B4642 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA B4652 " --> pdb=" O HIS B4648 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE B4656 " --> pdb=" O ALA B4652 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE B4657 " --> pdb=" O PHE B4653 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N CYS B4661 " --> pdb=" O ILE B4657 " (cutoff:3.500A) Processing helix chain 'B' and resid 4663 through 4682 removed outlier: 3.668A pdb=" N LEU B4675 " --> pdb=" O ARG B4671 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LYS B4678 " --> pdb=" O GLU B4674 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE B4681 " --> pdb=" O ARG B4677 " (cutoff:3.500A) Processing helix chain 'B' and resid 4694 through 4700 removed outlier: 3.540A pdb=" N GLN B4698 " --> pdb=" O ASP B4694 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP B4700 " --> pdb=" O LYS B4696 " (cutoff:3.500A) Processing helix chain 'B' and resid 4701 through 4704 removed outlier: 3.615A pdb=" N LEU B4704 " --> pdb=" O ARG B4701 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4701 through 4704' Processing helix chain 'B' and resid 4708 through 4712 removed outlier: 3.622A pdb=" N SER B4711 " --> pdb=" O SER B4708 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN B4712 " --> pdb=" O PHE B4709 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4708 through 4712' Processing helix chain 'B' and resid 4717 through 4726 removed outlier: 4.024A pdb=" N LYS B4721 " --> pdb=" O PHE B4717 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL B4722 " --> pdb=" O VAL B4718 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU B4723 " --> pdb=" O LYS B4719 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASP B4724 " --> pdb=" O ARG B4720 " (cutoff:3.500A) Processing helix chain 'B' and resid 4731 through 4737 removed outlier: 3.736A pdb=" N ILE B4735 " --> pdb=" O GLY B4731 " (cutoff:3.500A) Processing helix chain 'B' and resid 4772 through 4784 removed outlier: 3.710A pdb=" N ILE B4781 " --> pdb=" O LYS B4777 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE B4782 " --> pdb=" O PHE B4778 " (cutoff:3.500A) Processing helix chain 'B' and resid 4784 through 4800 removed outlier: 3.509A pdb=" N SER B4797 " --> pdb=" O TYR B4793 " (cutoff:3.500A) Processing helix chain 'B' and resid 4806 through 4809 removed outlier: 3.702A pdb=" N ALA B4809 " --> pdb=" O PHE B4806 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 4806 through 4809' Processing helix chain 'B' and resid 4810 through 4818 removed outlier: 3.817A pdb=" N ILE B4814 " --> pdb=" O HIS B4810 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA B4815 " --> pdb=" O LEU B4811 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL B4818 " --> pdb=" O ILE B4814 " (cutoff:3.500A) Processing helix chain 'B' and resid 4818 through 4826 removed outlier: 4.167A pdb=" N THR B4823 " --> pdb=" O LYS B4819 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE B4824 " --> pdb=" O THR B4820 " (cutoff:3.500A) Processing helix chain 'B' and resid 4837 through 4850 removed outlier: 3.571A pdb=" N LEU B4841 " --> pdb=" O MET B4837 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU B4842 " --> pdb=" O THR B4838 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA B4843 " --> pdb=" O VAL B4839 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR B4847 " --> pdb=" O ALA B4843 " (cutoff:3.500A) Processing helix chain 'B' and resid 4852 through 4857 Processing helix chain 'B' and resid 4876 through 4887 removed outlier: 3.580A pdb=" N CYS B4880 " --> pdb=" O ASP B4876 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET B4885 " --> pdb=" O TYR B4881 " (cutoff:3.500A) Processing helix chain 'B' and resid 4910 through 4920 removed outlier: 3.829A pdb=" N PHE B4914 " --> pdb=" O TYR B4910 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASP B4915 " --> pdb=" O ARG B4911 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE B4916 " --> pdb=" O VAL B4912 " (cutoff:3.500A) Processing helix chain 'B' and resid 4925 through 4955 removed outlier: 3.586A pdb=" N ILE B4934 " --> pdb=" O ILE B4930 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG B4949 " --> pdb=" O GLN B4945 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET B4952 " --> pdb=" O VAL B4948 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU B4953 " --> pdb=" O ARG B4949 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N THR B4954 " --> pdb=" O GLU B4950 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS B4955 " --> pdb=" O ASP B4951 " (cutoff:3.500A) Processing helix chain 'B' and resid 4964 through 4969 Processing helix chain 'B' and resid 4972 through 4977 Processing helix chain 'B' and resid 4984 through 4996 Processing helix chain 'B' and resid 4997 through 5001 Processing helix chain 'B' and resid 5002 through 5013 removed outlier: 3.698A pdb=" N TYR B5007 " --> pdb=" O GLY B5003 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN B5013 " --> pdb=" O TRP B5009 " (cutoff:3.500A) Processing helix chain 'B' and resid 5025 through 5034 removed outlier: 3.597A pdb=" N GLN B5029 " --> pdb=" O CYS B5025 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP B5032 " --> pdb=" O LYS B5028 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN B5033 " --> pdb=" O GLN B5029 " (cutoff:3.500A) Processing helix chain 'C' and resid 1 through 5 removed outlier: 3.611A pdb=" N GLN C 4 " --> pdb=" O MET C 1 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU C 5 " --> pdb=" O ALA C 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1 through 5' Processing helix chain 'C' and resid 6 through 21 removed outlier: 3.616A pdb=" N ASP C 21 " --> pdb=" O PHE C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 40 Processing helix chain 'C' and resid 45 through 56 Processing helix chain 'C' and resid 65 through 91 removed outlier: 3.914A pdb=" N ARG C 75 " --> pdb=" O THR C 71 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS C 76 " --> pdb=" O MET C 72 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ASP C 79 " --> pdb=" O ARG C 75 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N THR C 80 " --> pdb=" O LYS C 76 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP C 81 " --> pdb=" O MET C 77 " (cutoff:3.500A) Processing helix chain 'C' and resid 102 through 113 Processing helix chain 'C' and resid 118 through 129 Processing helix chain 'C' and resid 138 through 148 Processing helix chain 'D' and resid 39 through 43 Processing helix chain 'D' and resid 56 through 66 Processing helix chain 'E' and resid 74 through 84 Processing helix chain 'E' and resid 394 through 419 removed outlier: 3.654A pdb=" N LEU E 410 " --> pdb=" O SER E 406 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 450 removed outlier: 3.518A pdb=" N SER E 444 " --> pdb=" O GLY E 440 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY E 450 " --> pdb=" O GLN E 446 " (cutoff:3.500A) Processing helix chain 'E' and resid 460 through 478 Processing helix chain 'E' and resid 482 through 495 Processing helix chain 'E' and resid 499 through 508 removed outlier: 3.597A pdb=" N GLU E 505 " --> pdb=" O ALA E 501 " (cutoff:3.500A) Processing helix chain 'E' and resid 508 through 531 removed outlier: 3.692A pdb=" N GLU E 513 " --> pdb=" O GLU E 509 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N SER E 514 " --> pdb=" O GLU E 510 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS E 516 " --> pdb=" O ALA E 512 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU E 517 " --> pdb=" O GLU E 513 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN E 520 " --> pdb=" O LYS E 516 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR E 523 " --> pdb=" O VAL E 519 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU E 524 " --> pdb=" O ASN E 520 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER E 528 " --> pdb=" O GLU E 524 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU E 529 " --> pdb=" O ILE E 525 " (cutoff:3.500A) Processing helix chain 'E' and resid 533 through 540 removed outlier: 3.732A pdb=" N CYS E 537 " --> pdb=" O ASN E 533 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU E 539 " --> pdb=" O ALA E 535 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE E 540 " --> pdb=" O ASN E 536 " (cutoff:3.500A) Processing helix chain 'E' and resid 543 through 552 removed outlier: 3.862A pdb=" N LEU E 547 " --> pdb=" O ASN E 543 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP E 552 " --> pdb=" O VAL E 548 " (cutoff:3.500A) Processing helix chain 'E' and resid 556 through 571 removed outlier: 3.772A pdb=" N ILE E 560 " --> pdb=" O ALA E 556 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N CYS E 566 " --> pdb=" O GLU E 562 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE E 569 " --> pdb=" O TYR E 565 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU E 570 " --> pdb=" O CYS E 566 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER E 571 " --> pdb=" O VAL E 567 " (cutoff:3.500A) Processing helix chain 'E' and resid 572 through 576 Processing helix chain 'E' and resid 579 through 593 removed outlier: 3.573A pdb=" N ILE E 583 " --> pdb=" O GLN E 579 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS E 584 " --> pdb=" O GLU E 580 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N SER E 585 " --> pdb=" O ASN E 581 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE E 586 " --> pdb=" O HIS E 582 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 590 " --> pdb=" O ILE E 586 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP E 591 " --> pdb=" O ILE E 587 " (cutoff:3.500A) Processing helix chain 'E' and resid 598 through 609 removed outlier: 3.546A pdb=" N VAL E 602 " --> pdb=" O LYS E 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU E 603 " --> pdb=" O VAL E 599 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU E 606 " --> pdb=" O VAL E 602 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N CYS E 607 " --> pdb=" O LEU E 603 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL E 608 " --> pdb=" O CYS E 604 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N CYS E 609 " --> pdb=" O SER E 605 " (cutoff:3.500A) Processing helix chain 'E' and resid 614 through 626 removed outlier: 3.820A pdb=" N GLN E 618 " --> pdb=" O VAL E 614 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASP E 619 " --> pdb=" O ARG E 615 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU E 620 " --> pdb=" O SER E 616 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN E 624 " --> pdb=" O LEU E 620 " (cutoff:3.500A) Processing helix chain 'E' and resid 810 through 814 removed outlier: 3.519A pdb=" N GLU E 813 " --> pdb=" O PRO E 810 " (cutoff:3.500A) Processing helix chain 'E' and resid 847 through 852 removed outlier: 3.575A pdb=" N VAL E 852 " --> pdb=" O HIS E 848 " (cutoff:3.500A) Processing helix chain 'E' and resid 867 through 890 removed outlier: 3.547A pdb=" N ARG E 886 " --> pdb=" O TRP E 882 " (cutoff:3.500A) Processing helix chain 'E' and resid 905 through 908 removed outlier: 3.590A pdb=" N VAL E 908 " --> pdb=" O PRO E 905 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 905 through 908' Processing helix chain 'E' and resid 914 through 936 removed outlier: 3.586A pdb=" N TYR E 920 " --> pdb=" O PRO E 916 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR E 928 " --> pdb=" O MET E 924 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU E 929 " --> pdb=" O SER E 925 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA E 934 " --> pdb=" O LYS E 930 " (cutoff:3.500A) Processing helix chain 'E' and resid 944 through 949 removed outlier: 3.912A pdb=" N ASP E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 978 through 1004 removed outlier: 3.744A pdb=" N ARG E 987 " --> pdb=" O THR E 983 " (cutoff:3.500A) Processing helix chain 'E' and resid 1018 through 1022 removed outlier: 3.600A pdb=" N LEU E1021 " --> pdb=" O ASN E1018 " (cutoff:3.500A) Processing helix chain 'E' and resid 1028 through 1049 Processing helix chain 'E' and resid 1217 through 1222 removed outlier: 3.836A pdb=" N GLU E1221 " --> pdb=" O CYS E1217 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLY E1222 " --> pdb=" O GLY E1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1217 through 1222' Processing helix chain 'E' and resid 1444 through 1446 No H-bonds generated for 'chain 'E' and resid 1444 through 1446' Processing helix chain 'E' and resid 1465 through 1469 removed outlier: 3.548A pdb=" N VAL E1469 " --> pdb=" O LEU E1466 " (cutoff:3.500A) Processing helix chain 'E' and resid 1497 through 1501 removed outlier: 3.508A pdb=" N PHE E1500 " --> pdb=" O GLY E1497 " (cutoff:3.500A) Processing helix chain 'E' and resid 1650 through 1655 Processing helix chain 'E' and resid 1656 through 1674 removed outlier: 3.691A pdb=" N PHE E1662 " --> pdb=" O ASP E1658 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG E1668 " --> pdb=" O SER E1664 " (cutoff:3.500A) Processing helix chain 'E' and resid 1678 through 1689 removed outlier: 3.640A pdb=" N HIS E1683 " --> pdb=" O ASN E1679 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA E1684 " --> pdb=" O ARG E1680 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU E1685 " --> pdb=" O VAL E1681 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS E1686 " --> pdb=" O ALA E1682 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER E1687 " --> pdb=" O HIS E1683 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N HIS E1688 " --> pdb=" O ALA E1684 " (cutoff:3.500A) Processing helix chain 'E' and resid 1690 through 1700 removed outlier: 3.606A pdb=" N HIS E1696 " --> pdb=" O ALA E1692 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA E1697 " --> pdb=" O GLN E1693 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU E1698 " --> pdb=" O LEU E1694 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU E1699 " --> pdb=" O LEU E1695 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP E1700 " --> pdb=" O HIS E1696 " (cutoff:3.500A) Processing helix chain 'E' and resid 1704 through 1717 removed outlier: 3.811A pdb=" N ILE E1716 " --> pdb=" O TYR E1712 " (cutoff:3.500A) Processing helix chain 'E' and resid 1721 through 1730 removed outlier: 3.526A pdb=" N ARG E1725 " --> pdb=" O GLU E1721 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER E1726 " --> pdb=" O SER E1722 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER E1729 " --> pdb=" O ARG E1725 " (cutoff:3.500A) Processing helix chain 'E' and resid 1739 through 1745 removed outlier: 3.614A pdb=" N ALA E1744 " --> pdb=" O PRO E1740 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE E1745 " --> pdb=" O GLU E1741 " (cutoff:3.500A) Processing helix chain 'E' and resid 1804 through 1826 removed outlier: 3.550A pdb=" N ASP E1810 " --> pdb=" O GLU E1806 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU E1818 " --> pdb=" O ARG E1814 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLN E1825 " --> pdb=" O ARG E1821 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS E1826 " --> pdb=" O ASP E1822 " (cutoff:3.500A) Processing helix chain 'E' and resid 1835 through 1852 removed outlier: 3.751A pdb=" N PHE E1839 " --> pdb=" O VAL E1835 " (cutoff:3.500A) Proline residue: E1841 - end of helix removed outlier: 3.829A pdb=" N LEU E1845 " --> pdb=" O PRO E1841 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL E1851 " --> pdb=" O SER E1847 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N MET E1852 " --> pdb=" O THR E1848 " (cutoff:3.500A) Processing helix chain 'E' and resid 1856 through 1868 removed outlier: 3.551A pdb=" N VAL E1860 " --> pdb=" O GLY E1856 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS E1861 " --> pdb=" O ASP E1857 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN E1862 " --> pdb=" O GLU E1858 " (cutoff:3.500A) Processing helix chain 'E' and resid 1933 through 1984 removed outlier: 3.578A pdb=" N LYS E1937 " --> pdb=" O PRO E1933 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN E1939 " --> pdb=" O SER E1935 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN E1942 " --> pdb=" O LEU E1938 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR E1946 " --> pdb=" O ASN E1942 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE E1947 " --> pdb=" O LEU E1943 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU E1952 " --> pdb=" O CYS E1948 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA E1972 " --> pdb=" O ASP E1968 " (cutoff:3.500A) Processing helix chain 'E' and resid 1988 through 1997 removed outlier: 3.575A pdb=" N THR E1992 " --> pdb=" O THR E1988 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG E1995 " --> pdb=" O GLU E1991 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG E1997 " --> pdb=" O ALA E1993 " (cutoff:3.500A) Processing helix chain 'E' and resid 2002 through 2011 Processing helix chain 'E' and resid 2025 through 2044 removed outlier: 3.657A pdb=" N ARG E2029 " --> pdb=" O PRO E2025 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLN E2030 " --> pdb=" O ASP E2026 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ASP E2031 " --> pdb=" O GLU E2027 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU E2032 " --> pdb=" O ILE E2028 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU E2040 " --> pdb=" O HIS E2036 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR E2041 " --> pdb=" O GLN E2037 " (cutoff:3.500A) Processing helix chain 'E' and resid 2094 through 2110 removed outlier: 3.858A pdb=" N VAL E2104 " --> pdb=" O SER E2100 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA E2107 " --> pdb=" O VAL E2103 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP E2110 " --> pdb=" O TRP E2106 " (cutoff:3.500A) Processing helix chain 'E' and resid 2114 through 2130 removed outlier: 3.720A pdb=" N ARG E2119 " --> pdb=" O PRO E2115 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA E2120 " --> pdb=" O GLU E2116 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER E2123 " --> pdb=" O ARG E2119 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU E2124 " --> pdb=" O ALA E2120 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU E2125 " --> pdb=" O MET E2121 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG E2127 " --> pdb=" O SER E2123 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN E2128 " --> pdb=" O LEU E2124 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP E2130 " --> pdb=" O HIS E2126 " (cutoff:3.500A) Processing helix chain 'E' and resid 2130 through 2139 removed outlier: 3.998A pdb=" N LEU E2135 " --> pdb=" O GLY E2131 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA E2138 " --> pdb=" O GLU E2134 " (cutoff:3.500A) Processing helix chain 'E' and resid 2149 through 2166 removed outlier: 3.553A pdb=" N GLN E2162 " --> pdb=" O GLU E2158 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER E2165 " --> pdb=" O GLY E2161 " (cutoff:3.500A) Processing helix chain 'E' and resid 2172 through 2187 removed outlier: 4.145A pdb=" N ASN E2177 " --> pdb=" O PRO E2173 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU E2178 " --> pdb=" O GLN E2174 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N MET E2179 " --> pdb=" O GLU E2175 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE E2180 " --> pdb=" O GLU E2176 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN E2181 " --> pdb=" O ASN E2177 " (cutoff:3.500A) Processing helix chain 'E' and resid 2190 through 2194 Processing helix chain 'E' and resid 2195 through 2203 removed outlier: 4.013A pdb=" N MET E2199 " --> pdb=" O HIS E2195 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ARG E2200 " --> pdb=" O PRO E2196 " (cutoff:3.500A) Processing helix chain 'E' and resid 2203 through 2211 removed outlier: 3.601A pdb=" N THR E2207 " --> pdb=" O GLY E2203 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET E2209 " --> pdb=" O HIS E2205 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL E2211 " --> pdb=" O THR E2207 " (cutoff:3.500A) Processing helix chain 'E' and resid 2211 through 2216 removed outlier: 3.591A pdb=" N VAL E2215 " --> pdb=" O VAL E2211 " (cutoff:3.500A) Processing helix chain 'E' and resid 2226 through 2242 removed outlier: 4.006A pdb=" N VAL E2230 " --> pdb=" O PHE E2226 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR E2231 " --> pdb=" O PRO E2227 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER E2232 " --> pdb=" O LYS E2228 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR E2239 " --> pdb=" O ARG E2235 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N CYS E2241 " --> pdb=" O LEU E2237 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG E2242 " --> pdb=" O CYS E2238 " (cutoff:3.500A) Processing helix chain 'E' and resid 2244 through 2253 removed outlier: 3.509A pdb=" N GLN E2248 " --> pdb=" O SER E2244 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER E2250 " --> pdb=" O GLN E2246 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET E2251 " --> pdb=" O ASN E2247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP E2253 " --> pdb=" O ARG E2249 " (cutoff:3.500A) Processing helix chain 'E' and resid 2254 through 2261 Processing helix chain 'E' and resid 2274 through 2280 Processing helix chain 'E' and resid 2285 through 2290 Processing helix chain 'E' and resid 2292 through 2309 removed outlier: 3.994A pdb=" N LEU E2296 " --> pdb=" O GLN E2292 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL E2299 " --> pdb=" O ASP E2295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER E2301 " --> pdb=" O GLU E2297 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR E2302 " --> pdb=" O LYS E2298 " (cutoff:3.500A) Processing helix chain 'E' and resid 2313 through 2318 removed outlier: 3.566A pdb=" N LYS E2317 " --> pdb=" O MET E2313 " (cutoff:3.500A) Processing helix chain 'E' and resid 2327 through 2341 removed outlier: 4.087A pdb=" N ARG E2331 " --> pdb=" O CYS E2327 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N TYR E2332 " --> pdb=" O GLY E2328 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE E2335 " --> pdb=" O ARG E2331 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU E2336 " --> pdb=" O TYR E2332 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE E2338 " --> pdb=" O ASP E2334 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA E2339 " --> pdb=" O PHE E2335 " (cutoff:3.500A) Processing helix chain 'E' and resid 2349 through 2359 removed outlier: 4.082A pdb=" N VAL E2353 " --> pdb=" O GLU E2349 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL E2354 " --> pdb=" O ASN E2350 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL E2355 " --> pdb=" O ALA E2351 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG E2356 " --> pdb=" O ASN E2352 " (cutoff:3.500A) Processing helix chain 'E' and resid 2361 through 2365 Processing helix chain 'E' and resid 2376 through 2385 removed outlier: 3.801A pdb=" N ILE E2381 " --> pdb=" O LEU E2377 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU E2382 " --> pdb=" O LEU E2378 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU E2383 " --> pdb=" O ALA E2379 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA E2384 " --> pdb=" O THR E2380 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE E2385 " --> pdb=" O ILE E2381 " (cutoff:3.500A) Processing helix chain 'E' and resid 2422 through 2438 removed outlier: 4.052A pdb=" N PHE E2426 " --> pdb=" O ALA E2422 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR E2427 " --> pdb=" O ILE E2423 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA E2429 " --> pdb=" O SER E2425 " (cutoff:3.500A) Processing helix chain 'E' and resid 2441 through 2446 removed outlier: 3.827A pdb=" N ALA E2446 " --> pdb=" O HIS E2442 " (cutoff:3.500A) Processing helix chain 'E' and resid 2450 through 2462 removed outlier: 4.085A pdb=" N ILE E2454 " --> pdb=" O GLU E2450 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU E2458 " --> pdb=" O ILE E2454 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG E2459 " --> pdb=" O ARG E2455 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER E2460 " --> pdb=" O ALA E2456 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU E2461 " --> pdb=" O ILE E2457 " (cutoff:3.500A) Processing helix chain 'E' and resid 2463 through 2473 removed outlier: 4.065A pdb=" N LEU E2467 " --> pdb=" O PRO E2463 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL E2468 " --> pdb=" O LEU E2464 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY E2469 " --> pdb=" O ASP E2465 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E2470 " --> pdb=" O ASP E2466 " (cutoff:3.500A) Processing helix chain 'E' and resid 2497 through 2511 removed outlier: 3.860A pdb=" N ALA E2501 " --> pdb=" O PRO E2497 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER E2502 " --> pdb=" O ASP E2498 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE E2506 " --> pdb=" O SER E2502 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP E2508 " --> pdb=" O VAL E2504 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG E2509 " --> pdb=" O LEU E2505 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL E2510 " --> pdb=" O PHE E2506 " (cutoff:3.500A) Processing helix chain 'E' and resid 2516 through 2527 removed outlier: 3.932A pdb=" N LEU E2520 " --> pdb=" O GLN E2516 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL E2525 " --> pdb=" O HIS E2521 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY E2526 " --> pdb=" O VAL E2522 " (cutoff:3.500A) Processing helix chain 'E' and resid 2550 through 2557 removed outlier: 3.653A pdb=" N TYR E2554 " --> pdb=" O ALA E2550 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU E2557 " --> pdb=" O ARG E2553 " (cutoff:3.500A) Processing helix chain 'E' and resid 2559 through 2566 removed outlier: 4.133A pdb=" N ILE E2563 " --> pdb=" O VAL E2559 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N THR E2564 " --> pdb=" O LEU E2560 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS E2565 " --> pdb=" O PRO E2561 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS E2566 " --> pdb=" O LEU E2562 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 2559 through 2566' Processing helix chain 'E' and resid 2580 through 2592 removed outlier: 3.662A pdb=" N THR E2586 " --> pdb=" O SER E2582 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR E2588 " --> pdb=" O LEU E2584 " (cutoff:3.500A) Processing helix chain 'E' and resid 2597 through 2613 removed outlier: 3.739A pdb=" N ASP E2602 " --> pdb=" O LYS E2598 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL E2603 " --> pdb=" O ALA E2599 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET E2609 " --> pdb=" O GLU E2605 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA E2610 " --> pdb=" O GLU E2606 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG E2613 " --> pdb=" O MET E2609 " (cutoff:3.500A) Processing helix chain 'E' and resid 2616 through 2629 removed outlier: 3.726A pdb=" N LEU E2620 " --> pdb=" O ARG E2616 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N HIS E2622 " --> pdb=" O SER E2618 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU E2623 " --> pdb=" O MET E2619 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG E2625 " --> pdb=" O GLN E2621 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N ARG E2626 " --> pdb=" O HIS E2622 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU E2627 " --> pdb=" O LEU E2623 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE E2629 " --> pdb=" O ARG E2625 " (cutoff:3.500A) Processing helix chain 'E' and resid 2642 through 2651 removed outlier: 3.539A pdb=" N UNK E2648 " --> pdb=" O UNK E2644 " (cutoff:3.500A) Processing helix chain 'E' and resid 2665 through 2683 Processing helix chain 'E' and resid 2689 through 2700 removed outlier: 3.562A pdb=" N UNK E2700 " --> pdb=" O UNK E2696 " (cutoff:3.500A) Processing helix chain 'E' and resid 2748 through 2750 No H-bonds generated for 'chain 'E' and resid 2748 through 2750' Processing helix chain 'E' and resid 2751 through 2772 Processing helix chain 'E' and resid 2793 through 2797 Processing helix chain 'E' and resid 2798 through 2819 removed outlier: 3.747A pdb=" N ILE E2804 " --> pdb=" O LYS E2800 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N TYR E2805 " --> pdb=" O ASP E2801 " (cutoff:3.500A) Proline residue: E2808 - end of helix removed outlier: 3.523A pdb=" N MET E2816 " --> pdb=" O SER E2812 " (cutoff:3.500A) Processing helix chain 'E' and resid 2868 through 2897 removed outlier: 3.816A pdb=" N GLN E2877 " --> pdb=" O ALA E2873 " (cutoff:3.500A) Processing helix chain 'E' and resid 2916 through 2933 removed outlier: 3.891A pdb=" N LYS E2922 " --> pdb=" O ARG E2918 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU E2926 " --> pdb=" O LYS E2922 " (cutoff:3.500A) Processing helix chain 'E' and resid 2957 through 2978 Processing helix chain 'E' and resid 3000 through 3018 Processing helix chain 'E' and resid 3033 through 3047 removed outlier: 3.533A pdb=" N UNK E3047 " --> pdb=" O UNK E3043 " (cutoff:3.500A) Processing helix chain 'E' and resid 3052 through 3060 removed outlier: 3.606A pdb=" N UNK E3058 " --> pdb=" O UNK E3054 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N UNK E3059 " --> pdb=" O UNK E3055 " (cutoff:3.500A) Processing helix chain 'E' and resid 3147 through 3165 Processing helix chain 'E' and resid 3174 through 3192 removed outlier: 3.610A pdb=" N UNK E3192 " --> pdb=" O UNK E3188 " (cutoff:3.500A) Processing helix chain 'E' and resid 3203 through 3217 Processing helix chain 'E' and resid 3226 through 3238 Processing helix chain 'E' and resid 3279 through 3288 Processing helix chain 'E' and resid 3293 through 3305 Processing helix chain 'E' and resid 3321 through 3335 Processing helix chain 'E' and resid 3347 through 3358 removed outlier: 3.527A pdb=" N UNK E3354 " --> pdb=" O UNK E3350 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N UNK E3355 " --> pdb=" O UNK E3351 " (cutoff:3.500A) Processing helix chain 'E' and resid 3366 through 3385 removed outlier: 3.546A pdb=" N UNK E3371 " --> pdb=" O UNK E3367 " (cutoff:3.500A) Processing helix chain 'E' and resid 3400 through 3427 removed outlier: 3.530A pdb=" N LEU E3406 " --> pdb=" O LEU E3402 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA E3408 " --> pdb=" O ARG E3404 " (cutoff:3.500A) Proline residue: E3411 - end of helix removed outlier: 3.724A pdb=" N ARG E3415 " --> pdb=" O PRO E3411 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR E3416 " --> pdb=" O LEU E3412 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL E3417 " --> pdb=" O LEU E3413 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASP E3418 " --> pdb=" O ILE E3414 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN E3419 " --> pdb=" O ARG E3415 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA E3422 " --> pdb=" O ASP E3418 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N HIS E3423 " --> pdb=" O ASN E3419 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU E3425 " --> pdb=" O ARG E3421 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR E3426 " --> pdb=" O ALA E3422 " (cutoff:3.500A) Processing helix chain 'E' and resid 3431 through 3449 removed outlier: 4.137A pdb=" N LEU E3435 " --> pdb=" O SER E3431 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N SER E3447 " --> pdb=" O PHE E3443 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS E3448 " --> pdb=" O ILE E3444 " (cutoff:3.500A) Processing helix chain 'E' and resid 3453 through 3461 removed outlier: 3.865A pdb=" N ASN E3458 " --> pdb=" O ARG E3454 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE E3459 " --> pdb=" O GLU E3455 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL E3460 " --> pdb=" O GLU E3456 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL E3461 " --> pdb=" O GLN E3457 " (cutoff:3.500A) Processing helix chain 'E' and resid 3510 through 3526 removed outlier: 3.523A pdb=" N UNK E3520 " --> pdb=" O UNK E3516 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N UNK E3521 " --> pdb=" O UNK E3517 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N UNK E3524 " --> pdb=" O UNK E3520 " (cutoff:3.500A) Processing helix chain 'E' and resid 3535 through 3544 Processing helix chain 'E' and resid 3549 through 3555 Processing helix chain 'E' and resid 3566 through 3573 Processing helix chain 'E' and resid 3587 through 3606 removed outlier: 3.572A pdb=" N UNK E3602 " --> pdb=" O UNK E3598 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N UNK E3603 " --> pdb=" O UNK E3599 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N UNK E3604 " --> pdb=" O UNK E3600 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N UNK E3605 " --> pdb=" O UNK E3601 " (cutoff:3.500A) Processing helix chain 'E' and resid 3625 through 3633 removed outlier: 3.848A pdb=" N VAL E3629 " --> pdb=" O ARG E3625 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA E3630 " --> pdb=" O ARG E3626 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG E3633 " --> pdb=" O VAL E3629 " (cutoff:3.500A) Processing helix chain 'E' and resid 3641 through 3657 removed outlier: 3.740A pdb=" N ASN E3647 " --> pdb=" O HIS E3643 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER E3652 " --> pdb=" O MET E3648 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA E3655 " --> pdb=" O GLU E3651 " (cutoff:3.500A) Processing helix chain 'E' and resid 3665 through 3676 Processing helix chain 'E' and resid 3692 through 3706 removed outlier: 3.520A pdb=" N LEU E3697 " --> pdb=" O PRO E3693 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE E3701 " --> pdb=" O LEU E3697 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG E3703 " --> pdb=" O LEU E3699 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR E3704 " --> pdb=" O HIS E3700 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA E3705 " --> pdb=" O PHE E3701 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU E3706 " --> pdb=" O SER E3702 " (cutoff:3.500A) Processing helix chain 'E' and resid 3715 through 3728 removed outlier: 3.513A pdb=" N MET E3719 " --> pdb=" O ASP E3715 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP E3723 " --> pdb=" O MET E3719 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE E3724 " --> pdb=" O ALA E3720 " (cutoff:3.500A) Processing helix chain 'E' and resid 3748 through 3768 removed outlier: 3.927A pdb=" N LEU E3765 " --> pdb=" O GLN E3761 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N HIS E3766 " --> pdb=" O GLN E3762 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASN E3767 " --> pdb=" O ALA E3763 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ARG E3768 " --> pdb=" O ARG E3764 " (cutoff:3.500A) Processing helix chain 'E' and resid 3772 through 3782 removed outlier: 3.673A pdb=" N GLN E3776 " --> pdb=" O GLU E3772 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ILE E3778 " --> pdb=" O VAL E3774 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER E3779 " --> pdb=" O LEU E3775 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N CYS E3781 " --> pdb=" O MET E3777 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS E3782 " --> pdb=" O ILE E3778 " (cutoff:3.500A) Processing helix chain 'E' and resid 3786 through 3798 removed outlier: 3.839A pdb=" N SER E3790 " --> pdb=" O GLY E3786 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS E3794 " --> pdb=" O SER E3790 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU E3795 " --> pdb=" O SER E3791 " (cutoff:3.500A) Processing helix chain 'E' and resid 3804 through 3819 removed outlier: 3.861A pdb=" N GLN E3808 " --> pdb=" O ASN E3804 " (cutoff:3.500A) Processing helix chain 'E' and resid 3822 through 3833 Processing helix chain 'E' and resid 3838 through 3850 removed outlier: 3.854A pdb=" N ARG E3844 " --> pdb=" O ASN E3840 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN E3845 " --> pdb=" O ALA E3841 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN E3846 " --> pdb=" O PHE E3842 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS E3847 " --> pdb=" O GLU E3843 " (cutoff:3.500A) Processing helix chain 'E' and resid 3872 through 3887 removed outlier: 3.607A pdb=" N ASP E3878 " --> pdb=" O GLU E3874 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N CYS E3887 " --> pdb=" O LEU E3883 " (cutoff:3.500A) Processing helix chain 'E' and resid 3891 through 3900 removed outlier: 4.035A pdb=" N GLN E3895 " --> pdb=" O ASN E3891 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR E3897 " --> pdb=" O ASP E3893 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU E3898 " --> pdb=" O PHE E3894 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG E3899 " --> pdb=" O GLN E3895 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR E3900 " --> pdb=" O ASN E3896 " (cutoff:3.500A) Processing helix chain 'E' and resid 3909 through 3932 removed outlier: 3.702A pdb=" N ARG E3920 " --> pdb=" O ASP E3916 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU E3923 " --> pdb=" O LEU E3919 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N SER E3924 " --> pdb=" O ARG E3920 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TRP E3930 " --> pdb=" O SER E3926 " (cutoff:3.500A) Processing helix chain 'E' and resid 3939 through 3964 removed outlier: 3.632A pdb=" N ARG E3944 " --> pdb=" O GLU E3940 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE E3957 " --> pdb=" O ALA E3953 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU E3962 " --> pdb=" O ASN E3958 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR E3963 " --> pdb=" O SER E3959 " (cutoff:3.500A) Processing helix chain 'E' and resid 3968 through 3977 removed outlier: 3.610A pdb=" N GLN E3973 " --> pdb=" O THR E3969 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER E3974 " --> pdb=" O GLY E3970 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HIS E3977 " --> pdb=" O GLN E3973 " (cutoff:3.500A) Processing helix chain 'E' and resid 3980 through 4001 removed outlier: 3.820A pdb=" N VAL E3985 " --> pdb=" O TRP E3981 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY E3986 " --> pdb=" O ASP E3982 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE E3987 " --> pdb=" O ALA E3983 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS E3989 " --> pdb=" O VAL E3985 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N HIS E3993 " --> pdb=" O HIS E3989 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N MET E3996 " --> pdb=" O ALA E3992 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN E4000 " --> pdb=" O MET E3996 " (cutoff:3.500A) Processing helix chain 'E' and resid 4005 through 4029 removed outlier: 3.590A pdb=" N GLU E4010 " --> pdb=" O GLU E4006 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP E4013 " --> pdb=" O LYS E4009 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL E4020 " --> pdb=" O LYS E4016 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N MET E4021 " --> pdb=" O ASP E4017 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU E4022 " --> pdb=" O MET E4018 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU E4025 " --> pdb=" O MET E4021 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLY E4028 " --> pdb=" O SER E4024 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN E4029 " --> pdb=" O LEU E4025 " (cutoff:3.500A) Processing helix chain 'E' and resid 4033 through 4046 removed outlier: 3.744A pdb=" N GLN E4038 " --> pdb=" O MET E4034 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET E4039 " --> pdb=" O ILE E4035 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL E4040 " --> pdb=" O ALA E4036 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP E4041 " --> pdb=" O ARG E4037 " (cutoff:3.500A) Processing helix chain 'E' and resid 4046 through 4069 removed outlier: 3.695A pdb=" N ILE E4053 " --> pdb=" O ASN E4049 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N PHE E4060 " --> pdb=" O PHE E4056 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU E4063 " --> pdb=" O MET E4059 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS E4064 " --> pdb=" O PHE E4060 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP E4065 " --> pdb=" O LEU E4061 " (cutoff:3.500A) Processing helix chain 'E' and resid 4070 through 4076 removed outlier: 3.570A pdb=" N VAL E4076 " --> pdb=" O PHE E4072 " (cutoff:3.500A) Processing helix chain 'E' and resid 4127 through 4148 removed outlier: 3.546A pdb=" N LEU E4145 " --> pdb=" O LEU E4141 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER E4146 " --> pdb=" O LEU E4142 " (cutoff:3.500A) Processing helix chain 'E' and resid 4152 through 4154 No H-bonds generated for 'chain 'E' and resid 4152 through 4154' Processing helix chain 'E' and resid 4155 through 4162 removed outlier: 3.676A pdb=" N ALA E4162 " --> pdb=" O PHE E4158 " (cutoff:3.500A) Processing helix chain 'E' and resid 4162 through 4169 Processing helix chain 'E' and resid 4193 through 4201 removed outlier: 3.693A pdb=" N GLU E4201 " --> pdb=" O ARG E4197 " (cutoff:3.500A) Processing helix chain 'E' and resid 4202 through 4219 removed outlier: 3.517A pdb=" N ILE E4213 " --> pdb=" O LYS E4209 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE E4214 " --> pdb=" O ARG E4210 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP E4215 " --> pdb=" O GLN E4211 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL E4217 " --> pdb=" O ILE E4213 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN E4218 " --> pdb=" O PHE E4214 " (cutoff:3.500A) Processing helix chain 'E' and resid 4226 through 4245 removed outlier: 3.515A pdb=" N GLU E4239 " --> pdb=" O ASP E4235 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N GLN E4241 " --> pdb=" O ILE E4237 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE E4242 " --> pdb=" O PHE E4238 " (cutoff:3.500A) Processing helix chain 'E' and resid 4316 through 4330 removed outlier: 3.522A pdb=" N UNK E4326 " --> pdb=" O UNK E4322 " (cutoff:3.500A) Processing helix chain 'E' and resid 4544 through 4556 removed outlier: 3.511A pdb=" N LEU E4553 " --> pdb=" O PHE E4549 " (cutoff:3.500A) Processing helix chain 'E' and resid 4556 through 4575 removed outlier: 3.510A pdb=" N ARG E4561 " --> pdb=" O PHE E4557 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N PHE E4566 " --> pdb=" O PHE E4562 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU E4567 " --> pdb=" O LEU E4563 " (cutoff:3.500A) Processing helix chain 'E' and resid 4576 through 4578 No H-bonds generated for 'chain 'E' and resid 4576 through 4578' Processing helix chain 'E' and resid 4636 through 4663 removed outlier: 3.511A pdb=" N LEU E4641 " --> pdb=" O MET E4637 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG E4642 " --> pdb=" O GLU E4638 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N CYS E4643 " --> pdb=" O PRO E4639 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU E4646 " --> pdb=" O ARG E4642 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA E4652 " --> pdb=" O HIS E4648 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE E4656 " --> pdb=" O ALA E4652 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE E4657 " --> pdb=" O PHE E4653 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N CYS E4661 " --> pdb=" O ILE E4657 " (cutoff:3.500A) Processing helix chain 'E' and resid 4663 through 4682 removed outlier: 3.668A pdb=" N LEU E4675 " --> pdb=" O ARG E4671 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LYS E4678 " --> pdb=" O GLU E4674 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE E4681 " --> pdb=" O ARG E4677 " (cutoff:3.500A) Processing helix chain 'E' and resid 4694 through 4700 removed outlier: 3.540A pdb=" N GLN E4698 " --> pdb=" O ASP E4694 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP E4700 " --> pdb=" O LYS E4696 " (cutoff:3.500A) Processing helix chain 'E' and resid 4701 through 4704 removed outlier: 3.615A pdb=" N LEU E4704 " --> pdb=" O ARG E4701 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4701 through 4704' Processing helix chain 'E' and resid 4708 through 4712 removed outlier: 3.622A pdb=" N SER E4711 " --> pdb=" O SER E4708 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN E4712 " --> pdb=" O PHE E4709 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4708 through 4712' Processing helix chain 'E' and resid 4717 through 4726 removed outlier: 4.024A pdb=" N LYS E4721 " --> pdb=" O PHE E4717 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL E4722 " --> pdb=" O VAL E4718 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU E4723 " --> pdb=" O LYS E4719 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASP E4724 " --> pdb=" O ARG E4720 " (cutoff:3.500A) Processing helix chain 'E' and resid 4731 through 4737 removed outlier: 3.736A pdb=" N ILE E4735 " --> pdb=" O GLY E4731 " (cutoff:3.500A) Processing helix chain 'E' and resid 4772 through 4784 removed outlier: 3.710A pdb=" N ILE E4781 " --> pdb=" O LYS E4777 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE E4782 " --> pdb=" O PHE E4778 " (cutoff:3.500A) Processing helix chain 'E' and resid 4784 through 4800 removed outlier: 3.509A pdb=" N SER E4797 " --> pdb=" O TYR E4793 " (cutoff:3.500A) Processing helix chain 'E' and resid 4806 through 4809 removed outlier: 3.702A pdb=" N ALA E4809 " --> pdb=" O PHE E4806 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 4806 through 4809' Processing helix chain 'E' and resid 4810 through 4818 removed outlier: 3.817A pdb=" N ILE E4814 " --> pdb=" O HIS E4810 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA E4815 " --> pdb=" O LEU E4811 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL E4818 " --> pdb=" O ILE E4814 " (cutoff:3.500A) Processing helix chain 'E' and resid 4818 through 4826 removed outlier: 4.167A pdb=" N THR E4823 " --> pdb=" O LYS E4819 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE E4824 " --> pdb=" O THR E4820 " (cutoff:3.500A) Processing helix chain 'E' and resid 4837 through 4850 removed outlier: 3.571A pdb=" N LEU E4841 " --> pdb=" O MET E4837 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU E4842 " --> pdb=" O THR E4838 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA E4843 " --> pdb=" O VAL E4839 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR E4847 " --> pdb=" O ALA E4843 " (cutoff:3.500A) Processing helix chain 'E' and resid 4852 through 4857 Processing helix chain 'E' and resid 4876 through 4887 removed outlier: 3.580A pdb=" N CYS E4880 " --> pdb=" O ASP E4876 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET E4885 " --> pdb=" O TYR E4881 " (cutoff:3.500A) Processing helix chain 'E' and resid 4910 through 4920 removed outlier: 3.829A pdb=" N PHE E4914 " --> pdb=" O TYR E4910 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASP E4915 " --> pdb=" O ARG E4911 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE E4916 " --> pdb=" O VAL E4912 " (cutoff:3.500A) Processing helix chain 'E' and resid 4925 through 4955 removed outlier: 3.586A pdb=" N ILE E4934 " --> pdb=" O ILE E4930 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG E4949 " --> pdb=" O GLN E4945 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET E4952 " --> pdb=" O VAL E4948 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU E4953 " --> pdb=" O ARG E4949 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N THR E4954 " --> pdb=" O GLU E4950 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS E4955 " --> pdb=" O ASP E4951 " (cutoff:3.500A) Processing helix chain 'E' and resid 4964 through 4969 Processing helix chain 'E' and resid 4972 through 4977 Processing helix chain 'E' and resid 4984 through 4996 Processing helix chain 'E' and resid 4997 through 5001 Processing helix chain 'E' and resid 5002 through 5013 removed outlier: 3.698A pdb=" N TYR E5007 " --> pdb=" O GLY E5003 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN E5013 " --> pdb=" O TRP E5009 " (cutoff:3.500A) Processing helix chain 'E' and resid 5025 through 5034 removed outlier: 3.597A pdb=" N GLN E5029 " --> pdb=" O CYS E5025 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP E5032 " --> pdb=" O LYS E5028 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN E5033 " --> pdb=" O GLN E5029 " (cutoff:3.500A) Processing helix chain 'F' and resid 1 through 5 removed outlier: 3.611A pdb=" N GLN F 4 " --> pdb=" O MET F 1 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU F 5 " --> pdb=" O ALA F 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1 through 5' Processing helix chain 'F' and resid 6 through 21 removed outlier: 3.616A pdb=" N ASP F 21 " --> pdb=" O PHE F 17 " (cutoff:3.500A) Processing helix chain 'F' and resid 29 through 40 Processing helix chain 'F' and resid 45 through 56 Processing helix chain 'F' and resid 65 through 91 removed outlier: 3.914A pdb=" N ARG F 75 " --> pdb=" O THR F 71 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS F 76 " --> pdb=" O MET F 72 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ASP F 79 " --> pdb=" O ARG F 75 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N THR F 80 " --> pdb=" O LYS F 76 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP F 81 " --> pdb=" O MET F 77 " (cutoff:3.500A) Processing helix chain 'F' and resid 102 through 113 Processing helix chain 'F' and resid 118 through 129 Processing helix chain 'F' and resid 138 through 148 Processing helix chain 'G' and resid 39 through 43 Processing helix chain 'G' and resid 56 through 66 Processing helix chain 'H' and resid 74 through 84 Processing helix chain 'H' and resid 394 through 419 removed outlier: 3.654A pdb=" N LEU H 410 " --> pdb=" O SER H 406 " (cutoff:3.500A) Processing helix chain 'H' and resid 438 through 450 removed outlier: 3.518A pdb=" N SER H 444 " --> pdb=" O GLY H 440 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY H 450 " --> pdb=" O GLN H 446 " (cutoff:3.500A) Processing helix chain 'H' and resid 460 through 478 Processing helix chain 'H' and resid 482 through 495 Processing helix chain 'H' and resid 499 through 508 removed outlier: 3.597A pdb=" N GLU H 505 " --> pdb=" O ALA H 501 " (cutoff:3.500A) Processing helix chain 'H' and resid 508 through 531 removed outlier: 3.692A pdb=" N GLU H 513 " --> pdb=" O GLU H 509 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N SER H 514 " --> pdb=" O GLU H 510 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS H 516 " --> pdb=" O ALA H 512 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU H 517 " --> pdb=" O GLU H 513 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN H 520 " --> pdb=" O LYS H 516 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR H 523 " --> pdb=" O VAL H 519 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU H 524 " --> pdb=" O ASN H 520 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER H 528 " --> pdb=" O GLU H 524 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU H 529 " --> pdb=" O ILE H 525 " (cutoff:3.500A) Processing helix chain 'H' and resid 533 through 540 removed outlier: 3.732A pdb=" N CYS H 537 " --> pdb=" O ASN H 533 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU H 539 " --> pdb=" O ALA H 535 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE H 540 " --> pdb=" O ASN H 536 " (cutoff:3.500A) Processing helix chain 'H' and resid 543 through 552 removed outlier: 3.862A pdb=" N LEU H 547 " --> pdb=" O ASN H 543 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP H 552 " --> pdb=" O VAL H 548 " (cutoff:3.500A) Processing helix chain 'H' and resid 556 through 571 removed outlier: 3.772A pdb=" N ILE H 560 " --> pdb=" O ALA H 556 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N CYS H 566 " --> pdb=" O GLU H 562 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE H 569 " --> pdb=" O TYR H 565 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU H 570 " --> pdb=" O CYS H 566 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER H 571 " --> pdb=" O VAL H 567 " (cutoff:3.500A) Processing helix chain 'H' and resid 572 through 576 Processing helix chain 'H' and resid 579 through 593 removed outlier: 3.573A pdb=" N ILE H 583 " --> pdb=" O GLN H 579 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS H 584 " --> pdb=" O GLU H 580 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N SER H 585 " --> pdb=" O ASN H 581 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE H 586 " --> pdb=" O HIS H 582 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU H 590 " --> pdb=" O ILE H 586 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP H 591 " --> pdb=" O ILE H 587 " (cutoff:3.500A) Processing helix chain 'H' and resid 598 through 609 removed outlier: 3.546A pdb=" N VAL H 602 " --> pdb=" O LYS H 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU H 603 " --> pdb=" O VAL H 599 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU H 606 " --> pdb=" O VAL H 602 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N CYS H 607 " --> pdb=" O LEU H 603 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL H 608 " --> pdb=" O CYS H 604 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N CYS H 609 " --> pdb=" O SER H 605 " (cutoff:3.500A) Processing helix chain 'H' and resid 614 through 626 removed outlier: 3.820A pdb=" N GLN H 618 " --> pdb=" O VAL H 614 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASP H 619 " --> pdb=" O ARG H 615 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU H 620 " --> pdb=" O SER H 616 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN H 624 " --> pdb=" O LEU H 620 " (cutoff:3.500A) Processing helix chain 'H' and resid 810 through 814 removed outlier: 3.519A pdb=" N GLU H 813 " --> pdb=" O PRO H 810 " (cutoff:3.500A) Processing helix chain 'H' and resid 847 through 852 removed outlier: 3.575A pdb=" N VAL H 852 " --> pdb=" O HIS H 848 " (cutoff:3.500A) Processing helix chain 'H' and resid 867 through 890 removed outlier: 3.547A pdb=" N ARG H 886 " --> pdb=" O TRP H 882 " (cutoff:3.500A) Processing helix chain 'H' and resid 905 through 908 removed outlier: 3.590A pdb=" N VAL H 908 " --> pdb=" O PRO H 905 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 905 through 908' Processing helix chain 'H' and resid 914 through 936 removed outlier: 3.586A pdb=" N TYR H 920 " --> pdb=" O PRO H 916 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR H 928 " --> pdb=" O MET H 924 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU H 929 " --> pdb=" O SER H 925 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA H 934 " --> pdb=" O LYS H 930 " (cutoff:3.500A) Processing helix chain 'H' and resid 944 through 949 removed outlier: 3.912A pdb=" N ASP H 948 " --> pdb=" O GLU H 944 " (cutoff:3.500A) Processing helix chain 'H' and resid 978 through 1004 removed outlier: 3.744A pdb=" N ARG H 987 " --> pdb=" O THR H 983 " (cutoff:3.500A) Processing helix chain 'H' and resid 1018 through 1022 removed outlier: 3.600A pdb=" N LEU H1021 " --> pdb=" O ASN H1018 " (cutoff:3.500A) Processing helix chain 'H' and resid 1028 through 1049 Processing helix chain 'H' and resid 1217 through 1222 removed outlier: 3.836A pdb=" N GLU H1221 " --> pdb=" O CYS H1217 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLY H1222 " --> pdb=" O GLY H1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 1217 through 1222' Processing helix chain 'H' and resid 1444 through 1446 No H-bonds generated for 'chain 'H' and resid 1444 through 1446' Processing helix chain 'H' and resid 1465 through 1469 removed outlier: 3.548A pdb=" N VAL H1469 " --> pdb=" O LEU H1466 " (cutoff:3.500A) Processing helix chain 'H' and resid 1497 through 1501 removed outlier: 3.508A pdb=" N PHE H1500 " --> pdb=" O GLY H1497 " (cutoff:3.500A) Processing helix chain 'H' and resid 1650 through 1655 Processing helix chain 'H' and resid 1656 through 1674 removed outlier: 3.691A pdb=" N PHE H1662 " --> pdb=" O ASP H1658 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG H1668 " --> pdb=" O SER H1664 " (cutoff:3.500A) Processing helix chain 'H' and resid 1678 through 1689 removed outlier: 3.640A pdb=" N HIS H1683 " --> pdb=" O ASN H1679 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA H1684 " --> pdb=" O ARG H1680 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU H1685 " --> pdb=" O VAL H1681 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS H1686 " --> pdb=" O ALA H1682 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER H1687 " --> pdb=" O HIS H1683 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N HIS H1688 " --> pdb=" O ALA H1684 " (cutoff:3.500A) Processing helix chain 'H' and resid 1690 through 1700 removed outlier: 3.606A pdb=" N HIS H1696 " --> pdb=" O ALA H1692 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA H1697 " --> pdb=" O GLN H1693 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU H1698 " --> pdb=" O LEU H1694 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU H1699 " --> pdb=" O LEU H1695 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP H1700 " --> pdb=" O HIS H1696 " (cutoff:3.500A) Processing helix chain 'H' and resid 1704 through 1717 removed outlier: 3.811A pdb=" N ILE H1716 " --> pdb=" O TYR H1712 " (cutoff:3.500A) Processing helix chain 'H' and resid 1721 through 1730 removed outlier: 3.526A pdb=" N ARG H1725 " --> pdb=" O GLU H1721 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER H1726 " --> pdb=" O SER H1722 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER H1729 " --> pdb=" O ARG H1725 " (cutoff:3.500A) Processing helix chain 'H' and resid 1739 through 1745 removed outlier: 3.614A pdb=" N ALA H1744 " --> pdb=" O PRO H1740 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE H1745 " --> pdb=" O GLU H1741 " (cutoff:3.500A) Processing helix chain 'H' and resid 1804 through 1826 removed outlier: 3.550A pdb=" N ASP H1810 " --> pdb=" O GLU H1806 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU H1818 " --> pdb=" O ARG H1814 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLN H1825 " --> pdb=" O ARG H1821 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS H1826 " --> pdb=" O ASP H1822 " (cutoff:3.500A) Processing helix chain 'H' and resid 1835 through 1852 removed outlier: 3.751A pdb=" N PHE H1839 " --> pdb=" O VAL H1835 " (cutoff:3.500A) Proline residue: H1841 - end of helix removed outlier: 3.829A pdb=" N LEU H1845 " --> pdb=" O PRO H1841 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL H1851 " --> pdb=" O SER H1847 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N MET H1852 " --> pdb=" O THR H1848 " (cutoff:3.500A) Processing helix chain 'H' and resid 1856 through 1868 removed outlier: 3.551A pdb=" N VAL H1860 " --> pdb=" O GLY H1856 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS H1861 " --> pdb=" O ASP H1857 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN H1862 " --> pdb=" O GLU H1858 " (cutoff:3.500A) Processing helix chain 'H' and resid 1933 through 1984 removed outlier: 3.578A pdb=" N LYS H1937 " --> pdb=" O PRO H1933 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN H1939 " --> pdb=" O SER H1935 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN H1942 " --> pdb=" O LEU H1938 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR H1946 " --> pdb=" O ASN H1942 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE H1947 " --> pdb=" O LEU H1943 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU H1952 " --> pdb=" O CYS H1948 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA H1972 " --> pdb=" O ASP H1968 " (cutoff:3.500A) Processing helix chain 'H' and resid 1988 through 1997 removed outlier: 3.575A pdb=" N THR H1992 " --> pdb=" O THR H1988 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG H1995 " --> pdb=" O GLU H1991 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG H1997 " --> pdb=" O ALA H1993 " (cutoff:3.500A) Processing helix chain 'H' and resid 2002 through 2011 Processing helix chain 'H' and resid 2025 through 2044 removed outlier: 3.657A pdb=" N ARG H2029 " --> pdb=" O PRO H2025 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLN H2030 " --> pdb=" O ASP H2026 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ASP H2031 " --> pdb=" O GLU H2027 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU H2032 " --> pdb=" O ILE H2028 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU H2040 " --> pdb=" O HIS H2036 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR H2041 " --> pdb=" O GLN H2037 " (cutoff:3.500A) Processing helix chain 'H' and resid 2094 through 2110 removed outlier: 3.858A pdb=" N VAL H2104 " --> pdb=" O SER H2100 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA H2107 " --> pdb=" O VAL H2103 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP H2110 " --> pdb=" O TRP H2106 " (cutoff:3.500A) Processing helix chain 'H' and resid 2114 through 2130 removed outlier: 3.720A pdb=" N ARG H2119 " --> pdb=" O PRO H2115 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA H2120 " --> pdb=" O GLU H2116 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER H2123 " --> pdb=" O ARG H2119 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU H2124 " --> pdb=" O ALA H2120 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU H2125 " --> pdb=" O MET H2121 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG H2127 " --> pdb=" O SER H2123 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN H2128 " --> pdb=" O LEU H2124 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP H2130 " --> pdb=" O HIS H2126 " (cutoff:3.500A) Processing helix chain 'H' and resid 2130 through 2139 removed outlier: 3.998A pdb=" N LEU H2135 " --> pdb=" O GLY H2131 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA H2138 " --> pdb=" O GLU H2134 " (cutoff:3.500A) Processing helix chain 'H' and resid 2149 through 2166 removed outlier: 3.553A pdb=" N GLN H2162 " --> pdb=" O GLU H2158 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER H2165 " --> pdb=" O GLY H2161 " (cutoff:3.500A) Processing helix chain 'H' and resid 2172 through 2187 removed outlier: 4.145A pdb=" N ASN H2177 " --> pdb=" O PRO H2173 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU H2178 " --> pdb=" O GLN H2174 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N MET H2179 " --> pdb=" O GLU H2175 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE H2180 " --> pdb=" O GLU H2176 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN H2181 " --> pdb=" O ASN H2177 " (cutoff:3.500A) Processing helix chain 'H' and resid 2190 through 2194 Processing helix chain 'H' and resid 2195 through 2203 removed outlier: 4.013A pdb=" N MET H2199 " --> pdb=" O HIS H2195 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ARG H2200 " --> pdb=" O PRO H2196 " (cutoff:3.500A) Processing helix chain 'H' and resid 2203 through 2211 removed outlier: 3.601A pdb=" N THR H2207 " --> pdb=" O GLY H2203 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET H2209 " --> pdb=" O HIS H2205 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL H2211 " --> pdb=" O THR H2207 " (cutoff:3.500A) Processing helix chain 'H' and resid 2211 through 2216 removed outlier: 3.591A pdb=" N VAL H2215 " --> pdb=" O VAL H2211 " (cutoff:3.500A) Processing helix chain 'H' and resid 2226 through 2242 removed outlier: 4.006A pdb=" N VAL H2230 " --> pdb=" O PHE H2226 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR H2231 " --> pdb=" O PRO H2227 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER H2232 " --> pdb=" O LYS H2228 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR H2239 " --> pdb=" O ARG H2235 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N CYS H2241 " --> pdb=" O LEU H2237 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG H2242 " --> pdb=" O CYS H2238 " (cutoff:3.500A) Processing helix chain 'H' and resid 2244 through 2253 removed outlier: 3.509A pdb=" N GLN H2248 " --> pdb=" O SER H2244 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER H2250 " --> pdb=" O GLN H2246 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET H2251 " --> pdb=" O ASN H2247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP H2253 " --> pdb=" O ARG H2249 " (cutoff:3.500A) Processing helix chain 'H' and resid 2254 through 2261 Processing helix chain 'H' and resid 2274 through 2280 Processing helix chain 'H' and resid 2285 through 2290 Processing helix chain 'H' and resid 2292 through 2309 removed outlier: 3.994A pdb=" N LEU H2296 " --> pdb=" O GLN H2292 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL H2299 " --> pdb=" O ASP H2295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER H2301 " --> pdb=" O GLU H2297 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR H2302 " --> pdb=" O LYS H2298 " (cutoff:3.500A) Processing helix chain 'H' and resid 2313 through 2318 removed outlier: 3.566A pdb=" N LYS H2317 " --> pdb=" O MET H2313 " (cutoff:3.500A) Processing helix chain 'H' and resid 2327 through 2341 removed outlier: 4.087A pdb=" N ARG H2331 " --> pdb=" O CYS H2327 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N TYR H2332 " --> pdb=" O GLY H2328 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE H2335 " --> pdb=" O ARG H2331 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU H2336 " --> pdb=" O TYR H2332 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE H2338 " --> pdb=" O ASP H2334 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA H2339 " --> pdb=" O PHE H2335 " (cutoff:3.500A) Processing helix chain 'H' and resid 2349 through 2359 removed outlier: 4.082A pdb=" N VAL H2353 " --> pdb=" O GLU H2349 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL H2354 " --> pdb=" O ASN H2350 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL H2355 " --> pdb=" O ALA H2351 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG H2356 " --> pdb=" O ASN H2352 " (cutoff:3.500A) Processing helix chain 'H' and resid 2361 through 2365 Processing helix chain 'H' and resid 2376 through 2385 removed outlier: 3.801A pdb=" N ILE H2381 " --> pdb=" O LEU H2377 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU H2382 " --> pdb=" O LEU H2378 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU H2383 " --> pdb=" O ALA H2379 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA H2384 " --> pdb=" O THR H2380 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE H2385 " --> pdb=" O ILE H2381 " (cutoff:3.500A) Processing helix chain 'H' and resid 2422 through 2438 removed outlier: 4.052A pdb=" N PHE H2426 " --> pdb=" O ALA H2422 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR H2427 " --> pdb=" O ILE H2423 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA H2429 " --> pdb=" O SER H2425 " (cutoff:3.500A) Processing helix chain 'H' and resid 2441 through 2446 removed outlier: 3.827A pdb=" N ALA H2446 " --> pdb=" O HIS H2442 " (cutoff:3.500A) Processing helix chain 'H' and resid 2450 through 2462 removed outlier: 4.085A pdb=" N ILE H2454 " --> pdb=" O GLU H2450 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU H2458 " --> pdb=" O ILE H2454 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG H2459 " --> pdb=" O ARG H2455 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER H2460 " --> pdb=" O ALA H2456 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU H2461 " --> pdb=" O ILE H2457 " (cutoff:3.500A) Processing helix chain 'H' and resid 2463 through 2473 removed outlier: 4.065A pdb=" N LEU H2467 " --> pdb=" O PRO H2463 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL H2468 " --> pdb=" O LEU H2464 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY H2469 " --> pdb=" O ASP H2465 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE H2470 " --> pdb=" O ASP H2466 " (cutoff:3.500A) Processing helix chain 'H' and resid 2497 through 2511 removed outlier: 3.860A pdb=" N ALA H2501 " --> pdb=" O PRO H2497 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER H2502 " --> pdb=" O ASP H2498 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE H2506 " --> pdb=" O SER H2502 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP H2508 " --> pdb=" O VAL H2504 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG H2509 " --> pdb=" O LEU H2505 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL H2510 " --> pdb=" O PHE H2506 " (cutoff:3.500A) Processing helix chain 'H' and resid 2516 through 2527 removed outlier: 3.932A pdb=" N LEU H2520 " --> pdb=" O GLN H2516 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL H2525 " --> pdb=" O HIS H2521 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY H2526 " --> pdb=" O VAL H2522 " (cutoff:3.500A) Processing helix chain 'H' and resid 2550 through 2557 removed outlier: 3.653A pdb=" N TYR H2554 " --> pdb=" O ALA H2550 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU H2557 " --> pdb=" O ARG H2553 " (cutoff:3.500A) Processing helix chain 'H' and resid 2559 through 2566 removed outlier: 4.133A pdb=" N ILE H2563 " --> pdb=" O VAL H2559 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N THR H2564 " --> pdb=" O LEU H2560 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS H2565 " --> pdb=" O PRO H2561 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS H2566 " --> pdb=" O LEU H2562 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 2559 through 2566' Processing helix chain 'H' and resid 2580 through 2592 removed outlier: 3.662A pdb=" N THR H2586 " --> pdb=" O SER H2582 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR H2588 " --> pdb=" O LEU H2584 " (cutoff:3.500A) Processing helix chain 'H' and resid 2597 through 2613 removed outlier: 3.739A pdb=" N ASP H2602 " --> pdb=" O LYS H2598 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL H2603 " --> pdb=" O ALA H2599 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET H2609 " --> pdb=" O GLU H2605 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA H2610 " --> pdb=" O GLU H2606 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG H2613 " --> pdb=" O MET H2609 " (cutoff:3.500A) Processing helix chain 'H' and resid 2616 through 2629 removed outlier: 3.726A pdb=" N LEU H2620 " --> pdb=" O ARG H2616 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N HIS H2622 " --> pdb=" O SER H2618 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU H2623 " --> pdb=" O MET H2619 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG H2625 " --> pdb=" O GLN H2621 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N ARG H2626 " --> pdb=" O HIS H2622 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU H2627 " --> pdb=" O LEU H2623 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE H2629 " --> pdb=" O ARG H2625 " (cutoff:3.500A) Processing helix chain 'H' and resid 2642 through 2651 removed outlier: 3.539A pdb=" N UNK H2648 " --> pdb=" O UNK H2644 " (cutoff:3.500A) Processing helix chain 'H' and resid 2665 through 2683 Processing helix chain 'H' and resid 2689 through 2700 removed outlier: 3.562A pdb=" N UNK H2700 " --> pdb=" O UNK H2696 " (cutoff:3.500A) Processing helix chain 'H' and resid 2748 through 2750 No H-bonds generated for 'chain 'H' and resid 2748 through 2750' Processing helix chain 'H' and resid 2751 through 2772 Processing helix chain 'H' and resid 2793 through 2797 Processing helix chain 'H' and resid 2798 through 2819 removed outlier: 3.747A pdb=" N ILE H2804 " --> pdb=" O LYS H2800 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N TYR H2805 " --> pdb=" O ASP H2801 " (cutoff:3.500A) Proline residue: H2808 - end of helix removed outlier: 3.523A pdb=" N MET H2816 " --> pdb=" O SER H2812 " (cutoff:3.500A) Processing helix chain 'H' and resid 2868 through 2897 removed outlier: 3.816A pdb=" N GLN H2877 " --> pdb=" O ALA H2873 " (cutoff:3.500A) Processing helix chain 'H' and resid 2916 through 2933 removed outlier: 3.891A pdb=" N LYS H2922 " --> pdb=" O ARG H2918 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU H2926 " --> pdb=" O LYS H2922 " (cutoff:3.500A) Processing helix chain 'H' and resid 2957 through 2978 Processing helix chain 'H' and resid 3000 through 3018 Processing helix chain 'H' and resid 3033 through 3047 removed outlier: 3.533A pdb=" N UNK H3047 " --> pdb=" O UNK H3043 " (cutoff:3.500A) Processing helix chain 'H' and resid 3052 through 3060 removed outlier: 3.606A pdb=" N UNK H3058 " --> pdb=" O UNK H3054 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N UNK H3059 " --> pdb=" O UNK H3055 " (cutoff:3.500A) Processing helix chain 'H' and resid 3147 through 3165 Processing helix chain 'H' and resid 3174 through 3192 removed outlier: 3.610A pdb=" N UNK H3192 " --> pdb=" O UNK H3188 " (cutoff:3.500A) Processing helix chain 'H' and resid 3203 through 3217 Processing helix chain 'H' and resid 3226 through 3238 Processing helix chain 'H' and resid 3279 through 3288 Processing helix chain 'H' and resid 3293 through 3305 Processing helix chain 'H' and resid 3321 through 3335 Processing helix chain 'H' and resid 3347 through 3358 removed outlier: 3.527A pdb=" N UNK H3354 " --> pdb=" O UNK H3350 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N UNK H3355 " --> pdb=" O UNK H3351 " (cutoff:3.500A) Processing helix chain 'H' and resid 3366 through 3385 removed outlier: 3.546A pdb=" N UNK H3371 " --> pdb=" O UNK H3367 " (cutoff:3.500A) Processing helix chain 'H' and resid 3400 through 3427 removed outlier: 3.530A pdb=" N LEU H3406 " --> pdb=" O LEU H3402 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA H3408 " --> pdb=" O ARG H3404 " (cutoff:3.500A) Proline residue: H3411 - end of helix removed outlier: 3.724A pdb=" N ARG H3415 " --> pdb=" O PRO H3411 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR H3416 " --> pdb=" O LEU H3412 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL H3417 " --> pdb=" O LEU H3413 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASP H3418 " --> pdb=" O ILE H3414 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN H3419 " --> pdb=" O ARG H3415 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA H3422 " --> pdb=" O ASP H3418 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N HIS H3423 " --> pdb=" O ASN H3419 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU H3425 " --> pdb=" O ARG H3421 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR H3426 " --> pdb=" O ALA H3422 " (cutoff:3.500A) Processing helix chain 'H' and resid 3431 through 3449 removed outlier: 4.137A pdb=" N LEU H3435 " --> pdb=" O SER H3431 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N SER H3447 " --> pdb=" O PHE H3443 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS H3448 " --> pdb=" O ILE H3444 " (cutoff:3.500A) Processing helix chain 'H' and resid 3453 through 3461 removed outlier: 3.865A pdb=" N ASN H3458 " --> pdb=" O ARG H3454 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE H3459 " --> pdb=" O GLU H3455 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL H3460 " --> pdb=" O GLU H3456 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL H3461 " --> pdb=" O GLN H3457 " (cutoff:3.500A) Processing helix chain 'H' and resid 3510 through 3526 removed outlier: 3.523A pdb=" N UNK H3520 " --> pdb=" O UNK H3516 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N UNK H3521 " --> pdb=" O UNK H3517 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N UNK H3524 " --> pdb=" O UNK H3520 " (cutoff:3.500A) Processing helix chain 'H' and resid 3535 through 3544 Processing helix chain 'H' and resid 3549 through 3555 Processing helix chain 'H' and resid 3566 through 3573 Processing helix chain 'H' and resid 3587 through 3606 removed outlier: 3.572A pdb=" N UNK H3602 " --> pdb=" O UNK H3598 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N UNK H3603 " --> pdb=" O UNK H3599 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N UNK H3604 " --> pdb=" O UNK H3600 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N UNK H3605 " --> pdb=" O UNK H3601 " (cutoff:3.500A) Processing helix chain 'H' and resid 3625 through 3633 removed outlier: 3.848A pdb=" N VAL H3629 " --> pdb=" O ARG H3625 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA H3630 " --> pdb=" O ARG H3626 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG H3633 " --> pdb=" O VAL H3629 " (cutoff:3.500A) Processing helix chain 'H' and resid 3641 through 3657 removed outlier: 3.740A pdb=" N ASN H3647 " --> pdb=" O HIS H3643 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER H3652 " --> pdb=" O MET H3648 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA H3655 " --> pdb=" O GLU H3651 " (cutoff:3.500A) Processing helix chain 'H' and resid 3665 through 3676 Processing helix chain 'H' and resid 3692 through 3706 removed outlier: 3.520A pdb=" N LEU H3697 " --> pdb=" O PRO H3693 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE H3701 " --> pdb=" O LEU H3697 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG H3703 " --> pdb=" O LEU H3699 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR H3704 " --> pdb=" O HIS H3700 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA H3705 " --> pdb=" O PHE H3701 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU H3706 " --> pdb=" O SER H3702 " (cutoff:3.500A) Processing helix chain 'H' and resid 3715 through 3728 removed outlier: 3.513A pdb=" N MET H3719 " --> pdb=" O ASP H3715 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP H3723 " --> pdb=" O MET H3719 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE H3724 " --> pdb=" O ALA H3720 " (cutoff:3.500A) Processing helix chain 'H' and resid 3748 through 3768 removed outlier: 3.927A pdb=" N LEU H3765 " --> pdb=" O GLN H3761 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N HIS H3766 " --> pdb=" O GLN H3762 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASN H3767 " --> pdb=" O ALA H3763 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ARG H3768 " --> pdb=" O ARG H3764 " (cutoff:3.500A) Processing helix chain 'H' and resid 3772 through 3782 removed outlier: 3.673A pdb=" N GLN H3776 " --> pdb=" O GLU H3772 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ILE H3778 " --> pdb=" O VAL H3774 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER H3779 " --> pdb=" O LEU H3775 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N CYS H3781 " --> pdb=" O MET H3777 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS H3782 " --> pdb=" O ILE H3778 " (cutoff:3.500A) Processing helix chain 'H' and resid 3786 through 3798 removed outlier: 3.839A pdb=" N SER H3790 " --> pdb=" O GLY H3786 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS H3794 " --> pdb=" O SER H3790 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU H3795 " --> pdb=" O SER H3791 " (cutoff:3.500A) Processing helix chain 'H' and resid 3804 through 3819 removed outlier: 3.861A pdb=" N GLN H3808 " --> pdb=" O ASN H3804 " (cutoff:3.500A) Processing helix chain 'H' and resid 3822 through 3833 Processing helix chain 'H' and resid 3838 through 3850 removed outlier: 3.854A pdb=" N ARG H3844 " --> pdb=" O ASN H3840 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN H3845 " --> pdb=" O ALA H3841 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN H3846 " --> pdb=" O PHE H3842 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS H3847 " --> pdb=" O GLU H3843 " (cutoff:3.500A) Processing helix chain 'H' and resid 3872 through 3887 removed outlier: 3.607A pdb=" N ASP H3878 " --> pdb=" O GLU H3874 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N CYS H3887 " --> pdb=" O LEU H3883 " (cutoff:3.500A) Processing helix chain 'H' and resid 3891 through 3900 removed outlier: 4.035A pdb=" N GLN H3895 " --> pdb=" O ASN H3891 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR H3897 " --> pdb=" O ASP H3893 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU H3898 " --> pdb=" O PHE H3894 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG H3899 " --> pdb=" O GLN H3895 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR H3900 " --> pdb=" O ASN H3896 " (cutoff:3.500A) Processing helix chain 'H' and resid 3909 through 3932 removed outlier: 3.702A pdb=" N ARG H3920 " --> pdb=" O ASP H3916 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU H3923 " --> pdb=" O LEU H3919 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N SER H3924 " --> pdb=" O ARG H3920 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TRP H3930 " --> pdb=" O SER H3926 " (cutoff:3.500A) Processing helix chain 'H' and resid 3939 through 3964 removed outlier: 3.632A pdb=" N ARG H3944 " --> pdb=" O GLU H3940 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE H3957 " --> pdb=" O ALA H3953 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU H3962 " --> pdb=" O ASN H3958 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR H3963 " --> pdb=" O SER H3959 " (cutoff:3.500A) Processing helix chain 'H' and resid 3968 through 3977 removed outlier: 3.610A pdb=" N GLN H3973 " --> pdb=" O THR H3969 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER H3974 " --> pdb=" O GLY H3970 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HIS H3977 " --> pdb=" O GLN H3973 " (cutoff:3.500A) Processing helix chain 'H' and resid 3980 through 4001 removed outlier: 3.820A pdb=" N VAL H3985 " --> pdb=" O TRP H3981 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY H3986 " --> pdb=" O ASP H3982 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE H3987 " --> pdb=" O ALA H3983 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS H3989 " --> pdb=" O VAL H3985 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N HIS H3993 " --> pdb=" O HIS H3989 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N MET H3996 " --> pdb=" O ALA H3992 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN H4000 " --> pdb=" O MET H3996 " (cutoff:3.500A) Processing helix chain 'H' and resid 4005 through 4029 removed outlier: 3.590A pdb=" N GLU H4010 " --> pdb=" O GLU H4006 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP H4013 " --> pdb=" O LYS H4009 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL H4020 " --> pdb=" O LYS H4016 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N MET H4021 " --> pdb=" O ASP H4017 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU H4022 " --> pdb=" O MET H4018 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU H4025 " --> pdb=" O MET H4021 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLY H4028 " --> pdb=" O SER H4024 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN H4029 " --> pdb=" O LEU H4025 " (cutoff:3.500A) Processing helix chain 'H' and resid 4033 through 4046 removed outlier: 3.744A pdb=" N GLN H4038 " --> pdb=" O MET H4034 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET H4039 " --> pdb=" O ILE H4035 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL H4040 " --> pdb=" O ALA H4036 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP H4041 " --> pdb=" O ARG H4037 " (cutoff:3.500A) Processing helix chain 'H' and resid 4046 through 4069 removed outlier: 3.695A pdb=" N ILE H4053 " --> pdb=" O ASN H4049 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N PHE H4060 " --> pdb=" O PHE H4056 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU H4063 " --> pdb=" O MET H4059 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS H4064 " --> pdb=" O PHE H4060 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP H4065 " --> pdb=" O LEU H4061 " (cutoff:3.500A) Processing helix chain 'H' and resid 4070 through 4076 removed outlier: 3.570A pdb=" N VAL H4076 " --> pdb=" O PHE H4072 " (cutoff:3.500A) Processing helix chain 'H' and resid 4127 through 4148 removed outlier: 3.546A pdb=" N LEU H4145 " --> pdb=" O LEU H4141 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER H4146 " --> pdb=" O LEU H4142 " (cutoff:3.500A) Processing helix chain 'H' and resid 4152 through 4154 No H-bonds generated for 'chain 'H' and resid 4152 through 4154' Processing helix chain 'H' and resid 4155 through 4162 removed outlier: 3.676A pdb=" N ALA H4162 " --> pdb=" O PHE H4158 " (cutoff:3.500A) Processing helix chain 'H' and resid 4162 through 4169 Processing helix chain 'H' and resid 4193 through 4201 removed outlier: 3.693A pdb=" N GLU H4201 " --> pdb=" O ARG H4197 " (cutoff:3.500A) Processing helix chain 'H' and resid 4202 through 4219 removed outlier: 3.517A pdb=" N ILE H4213 " --> pdb=" O LYS H4209 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE H4214 " --> pdb=" O ARG H4210 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP H4215 " --> pdb=" O GLN H4211 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL H4217 " --> pdb=" O ILE H4213 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN H4218 " --> pdb=" O PHE H4214 " (cutoff:3.500A) Processing helix chain 'H' and resid 4226 through 4245 removed outlier: 3.515A pdb=" N GLU H4239 " --> pdb=" O ASP H4235 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N GLN H4241 " --> pdb=" O ILE H4237 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE H4242 " --> pdb=" O PHE H4238 " (cutoff:3.500A) Processing helix chain 'H' and resid 4316 through 4330 removed outlier: 3.522A pdb=" N UNK H4326 " --> pdb=" O UNK H4322 " (cutoff:3.500A) Processing helix chain 'H' and resid 4544 through 4556 removed outlier: 3.511A pdb=" N LEU H4553 " --> pdb=" O PHE H4549 " (cutoff:3.500A) Processing helix chain 'H' and resid 4556 through 4575 removed outlier: 3.510A pdb=" N ARG H4561 " --> pdb=" O PHE H4557 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N PHE H4566 " --> pdb=" O PHE H4562 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU H4567 " --> pdb=" O LEU H4563 " (cutoff:3.500A) Processing helix chain 'H' and resid 4576 through 4578 No H-bonds generated for 'chain 'H' and resid 4576 through 4578' Processing helix chain 'H' and resid 4636 through 4663 removed outlier: 3.511A pdb=" N LEU H4641 " --> pdb=" O MET H4637 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG H4642 " --> pdb=" O GLU H4638 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N CYS H4643 " --> pdb=" O PRO H4639 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU H4646 " --> pdb=" O ARG H4642 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA H4652 " --> pdb=" O HIS H4648 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE H4656 " --> pdb=" O ALA H4652 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE H4657 " --> pdb=" O PHE H4653 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N CYS H4661 " --> pdb=" O ILE H4657 " (cutoff:3.500A) Processing helix chain 'H' and resid 4663 through 4682 removed outlier: 3.668A pdb=" N LEU H4675 " --> pdb=" O ARG H4671 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LYS H4678 " --> pdb=" O GLU H4674 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE H4681 " --> pdb=" O ARG H4677 " (cutoff:3.500A) Processing helix chain 'H' and resid 4694 through 4700 removed outlier: 3.540A pdb=" N GLN H4698 " --> pdb=" O ASP H4694 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP H4700 " --> pdb=" O LYS H4696 " (cutoff:3.500A) Processing helix chain 'H' and resid 4701 through 4704 removed outlier: 3.615A pdb=" N LEU H4704 " --> pdb=" O ARG H4701 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4701 through 4704' Processing helix chain 'H' and resid 4708 through 4712 removed outlier: 3.622A pdb=" N SER H4711 " --> pdb=" O SER H4708 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN H4712 " --> pdb=" O PHE H4709 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4708 through 4712' Processing helix chain 'H' and resid 4717 through 4726 removed outlier: 4.024A pdb=" N LYS H4721 " --> pdb=" O PHE H4717 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL H4722 " --> pdb=" O VAL H4718 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU H4723 " --> pdb=" O LYS H4719 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASP H4724 " --> pdb=" O ARG H4720 " (cutoff:3.500A) Processing helix chain 'H' and resid 4731 through 4737 removed outlier: 3.736A pdb=" N ILE H4735 " --> pdb=" O GLY H4731 " (cutoff:3.500A) Processing helix chain 'H' and resid 4772 through 4784 removed outlier: 3.710A pdb=" N ILE H4781 " --> pdb=" O LYS H4777 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE H4782 " --> pdb=" O PHE H4778 " (cutoff:3.500A) Processing helix chain 'H' and resid 4784 through 4800 removed outlier: 3.509A pdb=" N SER H4797 " --> pdb=" O TYR H4793 " (cutoff:3.500A) Processing helix chain 'H' and resid 4806 through 4809 removed outlier: 3.702A pdb=" N ALA H4809 " --> pdb=" O PHE H4806 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 4806 through 4809' Processing helix chain 'H' and resid 4810 through 4818 removed outlier: 3.817A pdb=" N ILE H4814 " --> pdb=" O HIS H4810 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA H4815 " --> pdb=" O LEU H4811 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL H4818 " --> pdb=" O ILE H4814 " (cutoff:3.500A) Processing helix chain 'H' and resid 4818 through 4826 removed outlier: 4.167A pdb=" N THR H4823 " --> pdb=" O LYS H4819 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE H4824 " --> pdb=" O THR H4820 " (cutoff:3.500A) Processing helix chain 'H' and resid 4837 through 4850 removed outlier: 3.571A pdb=" N LEU H4841 " --> pdb=" O MET H4837 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU H4842 " --> pdb=" O THR H4838 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA H4843 " --> pdb=" O VAL H4839 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR H4847 " --> pdb=" O ALA H4843 " (cutoff:3.500A) Processing helix chain 'H' and resid 4852 through 4857 Processing helix chain 'H' and resid 4876 through 4887 removed outlier: 3.580A pdb=" N CYS H4880 " --> pdb=" O ASP H4876 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET H4885 " --> pdb=" O TYR H4881 " (cutoff:3.500A) Processing helix chain 'H' and resid 4910 through 4920 removed outlier: 3.829A pdb=" N PHE H4914 " --> pdb=" O TYR H4910 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASP H4915 " --> pdb=" O ARG H4911 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE H4916 " --> pdb=" O VAL H4912 " (cutoff:3.500A) Processing helix chain 'H' and resid 4925 through 4955 removed outlier: 3.586A pdb=" N ILE H4934 " --> pdb=" O ILE H4930 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG H4949 " --> pdb=" O GLN H4945 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET H4952 " --> pdb=" O VAL H4948 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU H4953 " --> pdb=" O ARG H4949 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N THR H4954 " --> pdb=" O GLU H4950 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS H4955 " --> pdb=" O ASP H4951 " (cutoff:3.500A) Processing helix chain 'H' and resid 4964 through 4969 Processing helix chain 'H' and resid 4972 through 4977 Processing helix chain 'H' and resid 4984 through 4996 Processing helix chain 'H' and resid 4997 through 5001 Processing helix chain 'H' and resid 5002 through 5013 removed outlier: 3.698A pdb=" N TYR H5007 " --> pdb=" O GLY H5003 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN H5013 " --> pdb=" O TRP H5009 " (cutoff:3.500A) Processing helix chain 'H' and resid 5025 through 5034 removed outlier: 3.597A pdb=" N GLN H5029 " --> pdb=" O CYS H5025 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP H5032 " --> pdb=" O LYS H5028 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN H5033 " --> pdb=" O GLN H5029 " (cutoff:3.500A) Processing helix chain 'I' and resid 1 through 5 removed outlier: 3.611A pdb=" N GLN I 4 " --> pdb=" O MET I 1 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU I 5 " --> pdb=" O ALA I 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1 through 5' Processing helix chain 'I' and resid 6 through 21 removed outlier: 3.616A pdb=" N ASP I 21 " --> pdb=" O PHE I 17 " (cutoff:3.500A) Processing helix chain 'I' and resid 29 through 40 Processing helix chain 'I' and resid 45 through 56 Processing helix chain 'I' and resid 65 through 91 removed outlier: 3.914A pdb=" N ARG I 75 " --> pdb=" O THR I 71 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS I 76 " --> pdb=" O MET I 72 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ASP I 79 " --> pdb=" O ARG I 75 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N THR I 80 " --> pdb=" O LYS I 76 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP I 81 " --> pdb=" O MET I 77 " (cutoff:3.500A) Processing helix chain 'I' and resid 102 through 113 Processing helix chain 'I' and resid 118 through 129 Processing helix chain 'I' and resid 138 through 148 Processing helix chain 'J' and resid 39 through 43 Processing helix chain 'J' and resid 56 through 66 Processing helix chain 'K' and resid 74 through 84 Processing helix chain 'K' and resid 394 through 419 removed outlier: 3.654A pdb=" N LEU K 410 " --> pdb=" O SER K 406 " (cutoff:3.500A) Processing helix chain 'K' and resid 438 through 450 removed outlier: 3.518A pdb=" N SER K 444 " --> pdb=" O GLY K 440 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLY K 450 " --> pdb=" O GLN K 446 " (cutoff:3.500A) Processing helix chain 'K' and resid 460 through 478 Processing helix chain 'K' and resid 482 through 495 Processing helix chain 'K' and resid 499 through 508 removed outlier: 3.597A pdb=" N GLU K 505 " --> pdb=" O ALA K 501 " (cutoff:3.500A) Processing helix chain 'K' and resid 508 through 531 removed outlier: 3.692A pdb=" N GLU K 513 " --> pdb=" O GLU K 509 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N SER K 514 " --> pdb=" O GLU K 510 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N LYS K 516 " --> pdb=" O ALA K 512 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N GLU K 517 " --> pdb=" O GLU K 513 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASN K 520 " --> pdb=" O LYS K 516 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR K 523 " --> pdb=" O VAL K 519 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU K 524 " --> pdb=" O ASN K 520 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER K 528 " --> pdb=" O GLU K 524 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU K 529 " --> pdb=" O ILE K 525 " (cutoff:3.500A) Processing helix chain 'K' and resid 533 through 540 removed outlier: 3.732A pdb=" N CYS K 537 " --> pdb=" O ASN K 533 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU K 539 " --> pdb=" O ALA K 535 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE K 540 " --> pdb=" O ASN K 536 " (cutoff:3.500A) Processing helix chain 'K' and resid 543 through 552 removed outlier: 3.862A pdb=" N LEU K 547 " --> pdb=" O ASN K 543 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP K 552 " --> pdb=" O VAL K 548 " (cutoff:3.500A) Processing helix chain 'K' and resid 556 through 571 removed outlier: 3.772A pdb=" N ILE K 560 " --> pdb=" O ALA K 556 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N CYS K 566 " --> pdb=" O GLU K 562 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE K 569 " --> pdb=" O TYR K 565 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU K 570 " --> pdb=" O CYS K 566 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N SER K 571 " --> pdb=" O VAL K 567 " (cutoff:3.500A) Processing helix chain 'K' and resid 572 through 576 Processing helix chain 'K' and resid 579 through 593 removed outlier: 3.573A pdb=" N ILE K 583 " --> pdb=" O GLN K 579 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LYS K 584 " --> pdb=" O GLU K 580 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N SER K 585 " --> pdb=" O ASN K 581 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ILE K 586 " --> pdb=" O HIS K 582 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU K 590 " --> pdb=" O ILE K 586 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ASP K 591 " --> pdb=" O ILE K 587 " (cutoff:3.500A) Processing helix chain 'K' and resid 598 through 609 removed outlier: 3.546A pdb=" N VAL K 602 " --> pdb=" O LYS K 598 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU K 603 " --> pdb=" O VAL K 599 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU K 606 " --> pdb=" O VAL K 602 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N CYS K 607 " --> pdb=" O LEU K 603 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL K 608 " --> pdb=" O CYS K 604 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N CYS K 609 " --> pdb=" O SER K 605 " (cutoff:3.500A) Processing helix chain 'K' and resid 614 through 626 removed outlier: 3.820A pdb=" N GLN K 618 " --> pdb=" O VAL K 614 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ASP K 619 " --> pdb=" O ARG K 615 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU K 620 " --> pdb=" O SER K 616 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ASN K 624 " --> pdb=" O LEU K 620 " (cutoff:3.500A) Processing helix chain 'K' and resid 810 through 814 removed outlier: 3.519A pdb=" N GLU K 813 " --> pdb=" O PRO K 810 " (cutoff:3.500A) Processing helix chain 'K' and resid 847 through 852 removed outlier: 3.575A pdb=" N VAL K 852 " --> pdb=" O HIS K 848 " (cutoff:3.500A) Processing helix chain 'K' and resid 867 through 890 removed outlier: 3.547A pdb=" N ARG K 886 " --> pdb=" O TRP K 882 " (cutoff:3.500A) Processing helix chain 'K' and resid 905 through 908 removed outlier: 3.590A pdb=" N VAL K 908 " --> pdb=" O PRO K 905 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 905 through 908' Processing helix chain 'K' and resid 914 through 936 removed outlier: 3.586A pdb=" N TYR K 920 " --> pdb=" O PRO K 916 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR K 928 " --> pdb=" O MET K 924 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU K 929 " --> pdb=" O SER K 925 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ALA K 934 " --> pdb=" O LYS K 930 " (cutoff:3.500A) Processing helix chain 'K' and resid 944 through 949 removed outlier: 3.912A pdb=" N ASP K 948 " --> pdb=" O GLU K 944 " (cutoff:3.500A) Processing helix chain 'K' and resid 978 through 1004 removed outlier: 3.744A pdb=" N ARG K 987 " --> pdb=" O THR K 983 " (cutoff:3.500A) Processing helix chain 'K' and resid 1018 through 1022 removed outlier: 3.600A pdb=" N LEU K1021 " --> pdb=" O ASN K1018 " (cutoff:3.500A) Processing helix chain 'K' and resid 1028 through 1049 Processing helix chain 'K' and resid 1217 through 1222 removed outlier: 3.836A pdb=" N GLU K1221 " --> pdb=" O CYS K1217 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N GLY K1222 " --> pdb=" O GLY K1218 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 1217 through 1222' Processing helix chain 'K' and resid 1444 through 1446 No H-bonds generated for 'chain 'K' and resid 1444 through 1446' Processing helix chain 'K' and resid 1465 through 1469 removed outlier: 3.548A pdb=" N VAL K1469 " --> pdb=" O LEU K1466 " (cutoff:3.500A) Processing helix chain 'K' and resid 1497 through 1501 removed outlier: 3.508A pdb=" N PHE K1500 " --> pdb=" O GLY K1497 " (cutoff:3.500A) Processing helix chain 'K' and resid 1650 through 1655 Processing helix chain 'K' and resid 1656 through 1674 removed outlier: 3.691A pdb=" N PHE K1662 " --> pdb=" O ASP K1658 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ARG K1668 " --> pdb=" O SER K1664 " (cutoff:3.500A) Processing helix chain 'K' and resid 1678 through 1689 removed outlier: 3.640A pdb=" N HIS K1683 " --> pdb=" O ASN K1679 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ALA K1684 " --> pdb=" O ARG K1680 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU K1685 " --> pdb=" O VAL K1681 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N CYS K1686 " --> pdb=" O ALA K1682 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N SER K1687 " --> pdb=" O HIS K1683 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N HIS K1688 " --> pdb=" O ALA K1684 " (cutoff:3.500A) Processing helix chain 'K' and resid 1690 through 1700 removed outlier: 3.606A pdb=" N HIS K1696 " --> pdb=" O ALA K1692 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ALA K1697 " --> pdb=" O GLN K1693 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU K1698 " --> pdb=" O LEU K1694 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLU K1699 " --> pdb=" O LEU K1695 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP K1700 " --> pdb=" O HIS K1696 " (cutoff:3.500A) Processing helix chain 'K' and resid 1704 through 1717 removed outlier: 3.811A pdb=" N ILE K1716 " --> pdb=" O TYR K1712 " (cutoff:3.500A) Processing helix chain 'K' and resid 1721 through 1730 removed outlier: 3.526A pdb=" N ARG K1725 " --> pdb=" O GLU K1721 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SER K1726 " --> pdb=" O SER K1722 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER K1729 " --> pdb=" O ARG K1725 " (cutoff:3.500A) Processing helix chain 'K' and resid 1739 through 1745 removed outlier: 3.614A pdb=" N ALA K1744 " --> pdb=" O PRO K1740 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ILE K1745 " --> pdb=" O GLU K1741 " (cutoff:3.500A) Processing helix chain 'K' and resid 1804 through 1826 removed outlier: 3.550A pdb=" N ASP K1810 " --> pdb=" O GLU K1806 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU K1818 " --> pdb=" O ARG K1814 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLN K1825 " --> pdb=" O ARG K1821 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS K1826 " --> pdb=" O ASP K1822 " (cutoff:3.500A) Processing helix chain 'K' and resid 1835 through 1852 removed outlier: 3.751A pdb=" N PHE K1839 " --> pdb=" O VAL K1835 " (cutoff:3.500A) Proline residue: K1841 - end of helix removed outlier: 3.829A pdb=" N LEU K1845 " --> pdb=" O PRO K1841 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N VAL K1851 " --> pdb=" O SER K1847 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N MET K1852 " --> pdb=" O THR K1848 " (cutoff:3.500A) Processing helix chain 'K' and resid 1856 through 1868 removed outlier: 3.551A pdb=" N VAL K1860 " --> pdb=" O GLY K1856 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LYS K1861 " --> pdb=" O ASP K1857 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLN K1862 " --> pdb=" O GLU K1858 " (cutoff:3.500A) Processing helix chain 'K' and resid 1933 through 1984 removed outlier: 3.578A pdb=" N LYS K1937 " --> pdb=" O PRO K1933 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN K1939 " --> pdb=" O SER K1935 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASN K1942 " --> pdb=" O LEU K1938 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR K1946 " --> pdb=" O ASN K1942 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N PHE K1947 " --> pdb=" O LEU K1943 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU K1952 " --> pdb=" O CYS K1948 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA K1972 " --> pdb=" O ASP K1968 " (cutoff:3.500A) Processing helix chain 'K' and resid 1988 through 1997 removed outlier: 3.575A pdb=" N THR K1992 " --> pdb=" O THR K1988 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG K1995 " --> pdb=" O GLU K1991 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ARG K1997 " --> pdb=" O ALA K1993 " (cutoff:3.500A) Processing helix chain 'K' and resid 2002 through 2011 Processing helix chain 'K' and resid 2025 through 2044 removed outlier: 3.657A pdb=" N ARG K2029 " --> pdb=" O PRO K2025 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLN K2030 " --> pdb=" O ASP K2026 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N ASP K2031 " --> pdb=" O GLU K2027 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU K2032 " --> pdb=" O ILE K2028 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU K2040 " --> pdb=" O HIS K2036 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N THR K2041 " --> pdb=" O GLN K2037 " (cutoff:3.500A) Processing helix chain 'K' and resid 2094 through 2110 removed outlier: 3.858A pdb=" N VAL K2104 " --> pdb=" O SER K2100 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA K2107 " --> pdb=" O VAL K2103 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N ASP K2110 " --> pdb=" O TRP K2106 " (cutoff:3.500A) Processing helix chain 'K' and resid 2114 through 2130 removed outlier: 3.720A pdb=" N ARG K2119 " --> pdb=" O PRO K2115 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ALA K2120 " --> pdb=" O GLU K2116 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER K2123 " --> pdb=" O ARG K2119 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU K2124 " --> pdb=" O ALA K2120 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU K2125 " --> pdb=" O MET K2121 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ARG K2127 " --> pdb=" O SER K2123 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN K2128 " --> pdb=" O LEU K2124 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP K2130 " --> pdb=" O HIS K2126 " (cutoff:3.500A) Processing helix chain 'K' and resid 2130 through 2139 removed outlier: 3.998A pdb=" N LEU K2135 " --> pdb=" O GLY K2131 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ALA K2138 " --> pdb=" O GLU K2134 " (cutoff:3.500A) Processing helix chain 'K' and resid 2149 through 2166 removed outlier: 3.553A pdb=" N GLN K2162 " --> pdb=" O GLU K2158 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER K2165 " --> pdb=" O GLY K2161 " (cutoff:3.500A) Processing helix chain 'K' and resid 2172 through 2187 removed outlier: 4.145A pdb=" N ASN K2177 " --> pdb=" O PRO K2173 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU K2178 " --> pdb=" O GLN K2174 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N MET K2179 " --> pdb=" O GLU K2175 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ILE K2180 " --> pdb=" O GLU K2176 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLN K2181 " --> pdb=" O ASN K2177 " (cutoff:3.500A) Processing helix chain 'K' and resid 2190 through 2194 Processing helix chain 'K' and resid 2195 through 2203 removed outlier: 4.013A pdb=" N MET K2199 " --> pdb=" O HIS K2195 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ARG K2200 " --> pdb=" O PRO K2196 " (cutoff:3.500A) Processing helix chain 'K' and resid 2203 through 2211 removed outlier: 3.601A pdb=" N THR K2207 " --> pdb=" O GLY K2203 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N MET K2209 " --> pdb=" O HIS K2205 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL K2211 " --> pdb=" O THR K2207 " (cutoff:3.500A) Processing helix chain 'K' and resid 2211 through 2216 removed outlier: 3.591A pdb=" N VAL K2215 " --> pdb=" O VAL K2211 " (cutoff:3.500A) Processing helix chain 'K' and resid 2226 through 2242 removed outlier: 4.006A pdb=" N VAL K2230 " --> pdb=" O PHE K2226 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR K2231 " --> pdb=" O PRO K2227 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER K2232 " --> pdb=" O LYS K2228 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR K2239 " --> pdb=" O ARG K2235 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N CYS K2241 " --> pdb=" O LEU K2237 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ARG K2242 " --> pdb=" O CYS K2238 " (cutoff:3.500A) Processing helix chain 'K' and resid 2244 through 2253 removed outlier: 3.509A pdb=" N GLN K2248 " --> pdb=" O SER K2244 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER K2250 " --> pdb=" O GLN K2246 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET K2251 " --> pdb=" O ASN K2247 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP K2253 " --> pdb=" O ARG K2249 " (cutoff:3.500A) Processing helix chain 'K' and resid 2254 through 2261 Processing helix chain 'K' and resid 2274 through 2280 Processing helix chain 'K' and resid 2285 through 2290 Processing helix chain 'K' and resid 2292 through 2309 removed outlier: 3.994A pdb=" N LEU K2296 " --> pdb=" O GLN K2292 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL K2299 " --> pdb=" O ASP K2295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N SER K2301 " --> pdb=" O GLU K2297 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR K2302 " --> pdb=" O LYS K2298 " (cutoff:3.500A) Processing helix chain 'K' and resid 2313 through 2318 removed outlier: 3.566A pdb=" N LYS K2317 " --> pdb=" O MET K2313 " (cutoff:3.500A) Processing helix chain 'K' and resid 2327 through 2341 removed outlier: 4.087A pdb=" N ARG K2331 " --> pdb=" O CYS K2327 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N TYR K2332 " --> pdb=" O GLY K2328 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N PHE K2335 " --> pdb=" O ARG K2331 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU K2336 " --> pdb=" O TYR K2332 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N PHE K2338 " --> pdb=" O ASP K2334 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA K2339 " --> pdb=" O PHE K2335 " (cutoff:3.500A) Processing helix chain 'K' and resid 2349 through 2359 removed outlier: 4.082A pdb=" N VAL K2353 " --> pdb=" O GLU K2349 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL K2354 " --> pdb=" O ASN K2350 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL K2355 " --> pdb=" O ALA K2351 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG K2356 " --> pdb=" O ASN K2352 " (cutoff:3.500A) Processing helix chain 'K' and resid 2361 through 2365 Processing helix chain 'K' and resid 2376 through 2385 removed outlier: 3.801A pdb=" N ILE K2381 " --> pdb=" O LEU K2377 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU K2382 " --> pdb=" O LEU K2378 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU K2383 " --> pdb=" O ALA K2379 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ALA K2384 " --> pdb=" O THR K2380 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE K2385 " --> pdb=" O ILE K2381 " (cutoff:3.500A) Processing helix chain 'K' and resid 2422 through 2438 removed outlier: 4.052A pdb=" N PHE K2426 " --> pdb=" O ALA K2422 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR K2427 " --> pdb=" O ILE K2423 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ALA K2429 " --> pdb=" O SER K2425 " (cutoff:3.500A) Processing helix chain 'K' and resid 2441 through 2446 removed outlier: 3.827A pdb=" N ALA K2446 " --> pdb=" O HIS K2442 " (cutoff:3.500A) Processing helix chain 'K' and resid 2450 through 2462 removed outlier: 4.085A pdb=" N ILE K2454 " --> pdb=" O GLU K2450 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N LEU K2458 " --> pdb=" O ILE K2454 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ARG K2459 " --> pdb=" O ARG K2455 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER K2460 " --> pdb=" O ALA K2456 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU K2461 " --> pdb=" O ILE K2457 " (cutoff:3.500A) Processing helix chain 'K' and resid 2463 through 2473 removed outlier: 4.065A pdb=" N LEU K2467 " --> pdb=" O PRO K2463 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL K2468 " --> pdb=" O LEU K2464 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY K2469 " --> pdb=" O ASP K2465 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE K2470 " --> pdb=" O ASP K2466 " (cutoff:3.500A) Processing helix chain 'K' and resid 2497 through 2511 removed outlier: 3.860A pdb=" N ALA K2501 " --> pdb=" O PRO K2497 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER K2502 " --> pdb=" O ASP K2498 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE K2506 " --> pdb=" O SER K2502 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP K2508 " --> pdb=" O VAL K2504 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ARG K2509 " --> pdb=" O LEU K2505 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N VAL K2510 " --> pdb=" O PHE K2506 " (cutoff:3.500A) Processing helix chain 'K' and resid 2516 through 2527 removed outlier: 3.932A pdb=" N LEU K2520 " --> pdb=" O GLN K2516 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL K2525 " --> pdb=" O HIS K2521 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLY K2526 " --> pdb=" O VAL K2522 " (cutoff:3.500A) Processing helix chain 'K' and resid 2550 through 2557 removed outlier: 3.653A pdb=" N TYR K2554 " --> pdb=" O ALA K2550 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU K2557 " --> pdb=" O ARG K2553 " (cutoff:3.500A) Processing helix chain 'K' and resid 2559 through 2566 removed outlier: 4.133A pdb=" N ILE K2563 " --> pdb=" O VAL K2559 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N THR K2564 " --> pdb=" O LEU K2560 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS K2565 " --> pdb=" O PRO K2561 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS K2566 " --> pdb=" O LEU K2562 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 2559 through 2566' Processing helix chain 'K' and resid 2580 through 2592 removed outlier: 3.662A pdb=" N THR K2586 " --> pdb=" O SER K2582 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR K2588 " --> pdb=" O LEU K2584 " (cutoff:3.500A) Processing helix chain 'K' and resid 2597 through 2613 removed outlier: 3.739A pdb=" N ASP K2602 " --> pdb=" O LYS K2598 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N VAL K2603 " --> pdb=" O ALA K2599 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET K2609 " --> pdb=" O GLU K2605 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ALA K2610 " --> pdb=" O GLU K2606 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG K2613 " --> pdb=" O MET K2609 " (cutoff:3.500A) Processing helix chain 'K' and resid 2616 through 2629 removed outlier: 3.726A pdb=" N LEU K2620 " --> pdb=" O ARG K2616 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N HIS K2622 " --> pdb=" O SER K2618 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N LEU K2623 " --> pdb=" O MET K2619 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG K2625 " --> pdb=" O GLN K2621 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N ARG K2626 " --> pdb=" O HIS K2622 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N LEU K2627 " --> pdb=" O LEU K2623 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE K2629 " --> pdb=" O ARG K2625 " (cutoff:3.500A) Processing helix chain 'K' and resid 2642 through 2651 removed outlier: 3.539A pdb=" N UNK K2648 " --> pdb=" O UNK K2644 " (cutoff:3.500A) Processing helix chain 'K' and resid 2665 through 2683 Processing helix chain 'K' and resid 2689 through 2700 removed outlier: 3.562A pdb=" N UNK K2700 " --> pdb=" O UNK K2696 " (cutoff:3.500A) Processing helix chain 'K' and resid 2748 through 2750 No H-bonds generated for 'chain 'K' and resid 2748 through 2750' Processing helix chain 'K' and resid 2751 through 2772 Processing helix chain 'K' and resid 2793 through 2797 Processing helix chain 'K' and resid 2798 through 2819 removed outlier: 3.747A pdb=" N ILE K2804 " --> pdb=" O LYS K2800 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N TYR K2805 " --> pdb=" O ASP K2801 " (cutoff:3.500A) Proline residue: K2808 - end of helix removed outlier: 3.523A pdb=" N MET K2816 " --> pdb=" O SER K2812 " (cutoff:3.500A) Processing helix chain 'K' and resid 2868 through 2897 removed outlier: 3.816A pdb=" N GLN K2877 " --> pdb=" O ALA K2873 " (cutoff:3.500A) Processing helix chain 'K' and resid 2916 through 2933 removed outlier: 3.891A pdb=" N LYS K2922 " --> pdb=" O ARG K2918 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU K2926 " --> pdb=" O LYS K2922 " (cutoff:3.500A) Processing helix chain 'K' and resid 2957 through 2978 Processing helix chain 'K' and resid 3000 through 3018 Processing helix chain 'K' and resid 3033 through 3047 removed outlier: 3.533A pdb=" N UNK K3047 " --> pdb=" O UNK K3043 " (cutoff:3.500A) Processing helix chain 'K' and resid 3052 through 3060 removed outlier: 3.606A pdb=" N UNK K3058 " --> pdb=" O UNK K3054 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N UNK K3059 " --> pdb=" O UNK K3055 " (cutoff:3.500A) Processing helix chain 'K' and resid 3147 through 3165 Processing helix chain 'K' and resid 3174 through 3192 removed outlier: 3.610A pdb=" N UNK K3192 " --> pdb=" O UNK K3188 " (cutoff:3.500A) Processing helix chain 'K' and resid 3203 through 3217 Processing helix chain 'K' and resid 3226 through 3238 Processing helix chain 'K' and resid 3279 through 3288 Processing helix chain 'K' and resid 3293 through 3305 Processing helix chain 'K' and resid 3321 through 3335 Processing helix chain 'K' and resid 3347 through 3358 removed outlier: 3.527A pdb=" N UNK K3354 " --> pdb=" O UNK K3350 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N UNK K3355 " --> pdb=" O UNK K3351 " (cutoff:3.500A) Processing helix chain 'K' and resid 3366 through 3385 removed outlier: 3.546A pdb=" N UNK K3371 " --> pdb=" O UNK K3367 " (cutoff:3.500A) Processing helix chain 'K' and resid 3400 through 3427 removed outlier: 3.530A pdb=" N LEU K3406 " --> pdb=" O LEU K3402 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALA K3408 " --> pdb=" O ARG K3404 " (cutoff:3.500A) Proline residue: K3411 - end of helix removed outlier: 3.724A pdb=" N ARG K3415 " --> pdb=" O PRO K3411 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR K3416 " --> pdb=" O LEU K3412 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL K3417 " --> pdb=" O LEU K3413 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASP K3418 " --> pdb=" O ILE K3414 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ASN K3419 " --> pdb=" O ARG K3415 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA K3422 " --> pdb=" O ASP K3418 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N HIS K3423 " --> pdb=" O ASN K3419 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU K3425 " --> pdb=" O ARG K3421 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR K3426 " --> pdb=" O ALA K3422 " (cutoff:3.500A) Processing helix chain 'K' and resid 3431 through 3449 removed outlier: 4.137A pdb=" N LEU K3435 " --> pdb=" O SER K3431 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N SER K3447 " --> pdb=" O PHE K3443 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS K3448 " --> pdb=" O ILE K3444 " (cutoff:3.500A) Processing helix chain 'K' and resid 3453 through 3461 removed outlier: 3.865A pdb=" N ASN K3458 " --> pdb=" O ARG K3454 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N PHE K3459 " --> pdb=" O GLU K3455 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N VAL K3460 " --> pdb=" O GLU K3456 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL K3461 " --> pdb=" O GLN K3457 " (cutoff:3.500A) Processing helix chain 'K' and resid 3510 through 3526 removed outlier: 3.523A pdb=" N UNK K3520 " --> pdb=" O UNK K3516 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N UNK K3521 " --> pdb=" O UNK K3517 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N UNK K3524 " --> pdb=" O UNK K3520 " (cutoff:3.500A) Processing helix chain 'K' and resid 3535 through 3544 Processing helix chain 'K' and resid 3549 through 3555 Processing helix chain 'K' and resid 3566 through 3573 Processing helix chain 'K' and resid 3587 through 3606 removed outlier: 3.572A pdb=" N UNK K3602 " --> pdb=" O UNK K3598 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N UNK K3603 " --> pdb=" O UNK K3599 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N UNK K3604 " --> pdb=" O UNK K3600 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N UNK K3605 " --> pdb=" O UNK K3601 " (cutoff:3.500A) Processing helix chain 'K' and resid 3625 through 3633 removed outlier: 3.848A pdb=" N VAL K3629 " --> pdb=" O ARG K3625 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ALA K3630 " --> pdb=" O ARG K3626 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG K3633 " --> pdb=" O VAL K3629 " (cutoff:3.500A) Processing helix chain 'K' and resid 3641 through 3657 removed outlier: 3.740A pdb=" N ASN K3647 " --> pdb=" O HIS K3643 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER K3652 " --> pdb=" O MET K3648 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA K3655 " --> pdb=" O GLU K3651 " (cutoff:3.500A) Processing helix chain 'K' and resid 3665 through 3676 Processing helix chain 'K' and resid 3692 through 3706 removed outlier: 3.520A pdb=" N LEU K3697 " --> pdb=" O PRO K3693 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N PHE K3701 " --> pdb=" O LEU K3697 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG K3703 " --> pdb=" O LEU K3699 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N THR K3704 " --> pdb=" O HIS K3700 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA K3705 " --> pdb=" O PHE K3701 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU K3706 " --> pdb=" O SER K3702 " (cutoff:3.500A) Processing helix chain 'K' and resid 3715 through 3728 removed outlier: 3.513A pdb=" N MET K3719 " --> pdb=" O ASP K3715 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ASP K3723 " --> pdb=" O MET K3719 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE K3724 " --> pdb=" O ALA K3720 " (cutoff:3.500A) Processing helix chain 'K' and resid 3748 through 3768 removed outlier: 3.927A pdb=" N LEU K3765 " --> pdb=" O GLN K3761 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N HIS K3766 " --> pdb=" O GLN K3762 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASN K3767 " --> pdb=" O ALA K3763 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ARG K3768 " --> pdb=" O ARG K3764 " (cutoff:3.500A) Processing helix chain 'K' and resid 3772 through 3782 removed outlier: 3.673A pdb=" N GLN K3776 " --> pdb=" O GLU K3772 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ILE K3778 " --> pdb=" O VAL K3774 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N SER K3779 " --> pdb=" O LEU K3775 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N CYS K3781 " --> pdb=" O MET K3777 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LYS K3782 " --> pdb=" O ILE K3778 " (cutoff:3.500A) Processing helix chain 'K' and resid 3786 through 3798 removed outlier: 3.839A pdb=" N SER K3790 " --> pdb=" O GLY K3786 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LYS K3794 " --> pdb=" O SER K3790 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU K3795 " --> pdb=" O SER K3791 " (cutoff:3.500A) Processing helix chain 'K' and resid 3804 through 3819 removed outlier: 3.861A pdb=" N GLN K3808 " --> pdb=" O ASN K3804 " (cutoff:3.500A) Processing helix chain 'K' and resid 3822 through 3833 Processing helix chain 'K' and resid 3838 through 3850 removed outlier: 3.854A pdb=" N ARG K3844 " --> pdb=" O ASN K3840 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN K3845 " --> pdb=" O ALA K3841 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN K3846 " --> pdb=" O PHE K3842 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LYS K3847 " --> pdb=" O GLU K3843 " (cutoff:3.500A) Processing helix chain 'K' and resid 3872 through 3887 removed outlier: 3.607A pdb=" N ASP K3878 " --> pdb=" O GLU K3874 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N CYS K3887 " --> pdb=" O LEU K3883 " (cutoff:3.500A) Processing helix chain 'K' and resid 3891 through 3900 removed outlier: 4.035A pdb=" N GLN K3895 " --> pdb=" O ASN K3891 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR K3897 " --> pdb=" O ASP K3893 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N LEU K3898 " --> pdb=" O PHE K3894 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ARG K3899 " --> pdb=" O GLN K3895 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N THR K3900 " --> pdb=" O ASN K3896 " (cutoff:3.500A) Processing helix chain 'K' and resid 3909 through 3932 removed outlier: 3.702A pdb=" N ARG K3920 " --> pdb=" O ASP K3916 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLU K3923 " --> pdb=" O LEU K3919 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N SER K3924 " --> pdb=" O ARG K3920 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N TRP K3930 " --> pdb=" O SER K3926 " (cutoff:3.500A) Processing helix chain 'K' and resid 3939 through 3964 removed outlier: 3.632A pdb=" N ARG K3944 " --> pdb=" O GLU K3940 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N PHE K3957 " --> pdb=" O ALA K3953 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU K3962 " --> pdb=" O ASN K3958 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR K3963 " --> pdb=" O SER K3959 " (cutoff:3.500A) Processing helix chain 'K' and resid 3968 through 3977 removed outlier: 3.610A pdb=" N GLN K3973 " --> pdb=" O THR K3969 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER K3974 " --> pdb=" O GLY K3970 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N HIS K3977 " --> pdb=" O GLN K3973 " (cutoff:3.500A) Processing helix chain 'K' and resid 3980 through 4001 removed outlier: 3.820A pdb=" N VAL K3985 " --> pdb=" O TRP K3981 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLY K3986 " --> pdb=" O ASP K3982 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE K3987 " --> pdb=" O ALA K3983 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N HIS K3989 " --> pdb=" O VAL K3985 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N HIS K3993 " --> pdb=" O HIS K3989 " (cutoff:3.500A) removed outlier: 4.507A pdb=" N MET K3996 " --> pdb=" O ALA K3992 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLN K4000 " --> pdb=" O MET K3996 " (cutoff:3.500A) Processing helix chain 'K' and resid 4005 through 4029 removed outlier: 3.590A pdb=" N GLU K4010 " --> pdb=" O GLU K4006 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ASP K4013 " --> pdb=" O LYS K4009 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL K4020 " --> pdb=" O LYS K4016 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N MET K4021 " --> pdb=" O ASP K4017 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU K4022 " --> pdb=" O MET K4018 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU K4025 " --> pdb=" O MET K4021 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N GLY K4028 " --> pdb=" O SER K4024 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN K4029 " --> pdb=" O LEU K4025 " (cutoff:3.500A) Processing helix chain 'K' and resid 4033 through 4046 removed outlier: 3.744A pdb=" N GLN K4038 " --> pdb=" O MET K4034 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N MET K4039 " --> pdb=" O ILE K4035 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL K4040 " --> pdb=" O ALA K4036 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP K4041 " --> pdb=" O ARG K4037 " (cutoff:3.500A) Processing helix chain 'K' and resid 4046 through 4069 removed outlier: 3.695A pdb=" N ILE K4053 " --> pdb=" O ASN K4049 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N PHE K4060 " --> pdb=" O PHE K4056 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU K4063 " --> pdb=" O MET K4059 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LYS K4064 " --> pdb=" O PHE K4060 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP K4065 " --> pdb=" O LEU K4061 " (cutoff:3.500A) Processing helix chain 'K' and resid 4070 through 4076 removed outlier: 3.570A pdb=" N VAL K4076 " --> pdb=" O PHE K4072 " (cutoff:3.500A) Processing helix chain 'K' and resid 4127 through 4148 removed outlier: 3.546A pdb=" N LEU K4145 " --> pdb=" O LEU K4141 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N SER K4146 " --> pdb=" O LEU K4142 " (cutoff:3.500A) Processing helix chain 'K' and resid 4152 through 4154 No H-bonds generated for 'chain 'K' and resid 4152 through 4154' Processing helix chain 'K' and resid 4155 through 4162 removed outlier: 3.676A pdb=" N ALA K4162 " --> pdb=" O PHE K4158 " (cutoff:3.500A) Processing helix chain 'K' and resid 4162 through 4169 Processing helix chain 'K' and resid 4193 through 4201 removed outlier: 3.693A pdb=" N GLU K4201 " --> pdb=" O ARG K4197 " (cutoff:3.500A) Processing helix chain 'K' and resid 4202 through 4219 removed outlier: 3.517A pdb=" N ILE K4213 " --> pdb=" O LYS K4209 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N PHE K4214 " --> pdb=" O ARG K4210 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASP K4215 " --> pdb=" O GLN K4211 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N VAL K4217 " --> pdb=" O ILE K4213 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN K4218 " --> pdb=" O PHE K4214 " (cutoff:3.500A) Processing helix chain 'K' and resid 4226 through 4245 removed outlier: 3.515A pdb=" N GLU K4239 " --> pdb=" O ASP K4235 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N GLN K4241 " --> pdb=" O ILE K4237 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE K4242 " --> pdb=" O PHE K4238 " (cutoff:3.500A) Processing helix chain 'K' and resid 4316 through 4330 removed outlier: 3.522A pdb=" N UNK K4326 " --> pdb=" O UNK K4322 " (cutoff:3.500A) Processing helix chain 'K' and resid 4544 through 4556 removed outlier: 3.511A pdb=" N LEU K4553 " --> pdb=" O PHE K4549 " (cutoff:3.500A) Processing helix chain 'K' and resid 4556 through 4575 removed outlier: 3.510A pdb=" N ARG K4561 " --> pdb=" O PHE K4557 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N PHE K4566 " --> pdb=" O PHE K4562 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N LEU K4567 " --> pdb=" O LEU K4563 " (cutoff:3.500A) Processing helix chain 'K' and resid 4576 through 4578 No H-bonds generated for 'chain 'K' and resid 4576 through 4578' Processing helix chain 'K' and resid 4636 through 4663 removed outlier: 3.511A pdb=" N LEU K4641 " --> pdb=" O MET K4637 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG K4642 " --> pdb=" O GLU K4638 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N CYS K4643 " --> pdb=" O PRO K4639 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU K4646 " --> pdb=" O ARG K4642 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA K4652 " --> pdb=" O HIS K4648 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE K4656 " --> pdb=" O ALA K4652 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ILE K4657 " --> pdb=" O PHE K4653 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N CYS K4661 " --> pdb=" O ILE K4657 " (cutoff:3.500A) Processing helix chain 'K' and resid 4663 through 4682 removed outlier: 3.668A pdb=" N LEU K4675 " --> pdb=" O ARG K4671 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N LYS K4678 " --> pdb=" O GLU K4674 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE K4681 " --> pdb=" O ARG K4677 " (cutoff:3.500A) Processing helix chain 'K' and resid 4694 through 4700 removed outlier: 3.540A pdb=" N GLN K4698 " --> pdb=" O ASP K4694 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP K4700 " --> pdb=" O LYS K4696 " (cutoff:3.500A) Processing helix chain 'K' and resid 4701 through 4704 removed outlier: 3.615A pdb=" N LEU K4704 " --> pdb=" O ARG K4701 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 4701 through 4704' Processing helix chain 'K' and resid 4708 through 4712 removed outlier: 3.622A pdb=" N SER K4711 " --> pdb=" O SER K4708 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ASN K4712 " --> pdb=" O PHE K4709 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 4708 through 4712' Processing helix chain 'K' and resid 4717 through 4726 removed outlier: 4.024A pdb=" N LYS K4721 " --> pdb=" O PHE K4717 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N VAL K4722 " --> pdb=" O VAL K4718 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU K4723 " --> pdb=" O LYS K4719 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASP K4724 " --> pdb=" O ARG K4720 " (cutoff:3.500A) Processing helix chain 'K' and resid 4731 through 4737 removed outlier: 3.736A pdb=" N ILE K4735 " --> pdb=" O GLY K4731 " (cutoff:3.500A) Processing helix chain 'K' and resid 4772 through 4784 removed outlier: 3.710A pdb=" N ILE K4781 " --> pdb=" O LYS K4777 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N PHE K4782 " --> pdb=" O PHE K4778 " (cutoff:3.500A) Processing helix chain 'K' and resid 4784 through 4800 removed outlier: 3.509A pdb=" N SER K4797 " --> pdb=" O TYR K4793 " (cutoff:3.500A) Processing helix chain 'K' and resid 4806 through 4809 removed outlier: 3.702A pdb=" N ALA K4809 " --> pdb=" O PHE K4806 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 4806 through 4809' Processing helix chain 'K' and resid 4810 through 4818 removed outlier: 3.817A pdb=" N ILE K4814 " --> pdb=" O HIS K4810 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA K4815 " --> pdb=" O LEU K4811 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL K4818 " --> pdb=" O ILE K4814 " (cutoff:3.500A) Processing helix chain 'K' and resid 4818 through 4826 removed outlier: 4.167A pdb=" N THR K4823 " --> pdb=" O LYS K4819 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE K4824 " --> pdb=" O THR K4820 " (cutoff:3.500A) Processing helix chain 'K' and resid 4837 through 4850 removed outlier: 3.571A pdb=" N LEU K4841 " --> pdb=" O MET K4837 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N LEU K4842 " --> pdb=" O THR K4838 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA K4843 " --> pdb=" O VAL K4839 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N TYR K4847 " --> pdb=" O ALA K4843 " (cutoff:3.500A) Processing helix chain 'K' and resid 4852 through 4857 Processing helix chain 'K' and resid 4876 through 4887 removed outlier: 3.580A pdb=" N CYS K4880 " --> pdb=" O ASP K4876 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET K4885 " --> pdb=" O TYR K4881 " (cutoff:3.500A) Processing helix chain 'K' and resid 4910 through 4920 removed outlier: 3.829A pdb=" N PHE K4914 " --> pdb=" O TYR K4910 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ASP K4915 " --> pdb=" O ARG K4911 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE K4916 " --> pdb=" O VAL K4912 " (cutoff:3.500A) Processing helix chain 'K' and resid 4925 through 4955 removed outlier: 3.586A pdb=" N ILE K4934 " --> pdb=" O ILE K4930 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ARG K4949 " --> pdb=" O GLN K4945 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N MET K4952 " --> pdb=" O VAL K4948 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLU K4953 " --> pdb=" O ARG K4949 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N THR K4954 " --> pdb=" O GLU K4950 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS K4955 " --> pdb=" O ASP K4951 " (cutoff:3.500A) Processing helix chain 'K' and resid 4964 through 4969 Processing helix chain 'K' and resid 4972 through 4977 Processing helix chain 'K' and resid 4984 through 4996 Processing helix chain 'K' and resid 4997 through 5001 Processing helix chain 'K' and resid 5002 through 5013 removed outlier: 3.698A pdb=" N TYR K5007 " --> pdb=" O GLY K5003 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLN K5013 " --> pdb=" O TRP K5009 " (cutoff:3.500A) Processing helix chain 'K' and resid 5025 through 5034 removed outlier: 3.597A pdb=" N GLN K5029 " --> pdb=" O CYS K5025 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP K5032 " --> pdb=" O LYS K5028 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN K5033 " --> pdb=" O GLN K5029 " (cutoff:3.500A) Processing helix chain 'L' and resid 1 through 5 removed outlier: 3.611A pdb=" N GLN L 4 " --> pdb=" O MET L 1 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU L 5 " --> pdb=" O ALA L 2 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 1 through 5' Processing helix chain 'L' and resid 6 through 21 removed outlier: 3.616A pdb=" N ASP L 21 " --> pdb=" O PHE L 17 " (cutoff:3.500A) Processing helix chain 'L' and resid 29 through 40 Processing helix chain 'L' and resid 45 through 56 Processing helix chain 'L' and resid 65 through 91 removed outlier: 3.914A pdb=" N ARG L 75 " --> pdb=" O THR L 71 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N LYS L 76 " --> pdb=" O MET L 72 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ASP L 79 " --> pdb=" O ARG L 75 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N THR L 80 " --> pdb=" O LYS L 76 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP L 81 " --> pdb=" O MET L 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 102 through 113 Processing helix chain 'L' and resid 118 through 129 Processing helix chain 'L' and resid 138 through 148 Processing sheet with id=AA1, first strand: chain 'A' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS A 76 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU A 97 " --> pdb=" O CYS A 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS A 25 " --> pdb=" O GLU A 102 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LEU A 30 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LYS A 35 " --> pdb=" O LEU A 30 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU A 5 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE A 99 " --> pdb=" O LEU A 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS A 76 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU A 97 " --> pdb=" O CYS A 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS A 25 " --> pdb=" O GLU A 102 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N CYS A 22 " --> pdb=" O PHE A 48 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE A 48 " --> pdb=" O CYS A 22 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LEU B 108 " --> pdb=" O GLU B 70 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER B 72 " --> pdb=" O ALA B 106 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ALA B 106 " --> pdb=" O SER B 72 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS B 151 " --> pdb=" O ILE B 170 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE B 170 " --> pdb=" O HIS B 151 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU B 22 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLU B 19 " --> pdb=" O ILE B 205 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 117 through 120 Processing sheet with id=AA6, first strand: chain 'B' and resid 179 through 183 removed outlier: 3.568A pdb=" N GLN B 190 " --> pdb=" O SER B 183 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 280 through 284 removed outlier: 3.879A pdb=" N THR B 391 " --> pdb=" O ARG B 221 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 230 through 232 removed outlier: 3.554A pdb=" N CYS B 230 " --> pdb=" O GLU B 248 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU B 248 " --> pdb=" O CYS B 230 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 290 through 294 Processing sheet with id=AB1, first strand: chain 'B' and resid 314 through 317 removed outlier: 3.579A pdb=" N CYS B 315 " --> pdb=" O GLN B 349 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN B 349 " --> pdb=" O CYS B 315 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE B 347 " --> pdb=" O ARG B 317 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 636 through 639 removed outlier: 3.555A pdb=" N ASN B 636 " --> pdb=" O ALA B1638 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 682 through 688 removed outlier: 3.697A pdb=" N PHE B 778 " --> pdb=" O ALA B 687 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL B 781 " --> pdb=" O ILE B 644 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE B 783 " --> pdb=" O THR B 642 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR B 642 " --> pdb=" O PHE B 783 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG B 645 " --> pdb=" O GLU B 824 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU B 824 " --> pdb=" O ARG B 645 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 762 through 763 removed outlier: 4.104A pdb=" N SER B 754 " --> pdb=" O ASP B 749 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N CYS B 746 " --> pdb=" O PHE B 664 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE B 664 " --> pdb=" O CYS B 746 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU B 748 " --> pdb=" O TRP B 662 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU B 665 " --> pdb=" O LEU B 792 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP B 669 " --> pdb=" O LYS B 788 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N LYS B 788 " --> pdb=" O ASP B 669 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA B1627 " --> pdb=" O ARG B1618 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG B1618 " --> pdb=" O ALA B1627 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN B1629 " --> pdb=" O GLU B1616 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU B1616 " --> pdb=" O GLN B1629 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 715 through 717 removed outlier: 3.896A pdb=" N GLY B 715 " --> pdb=" O TRP B 722 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS B 720 " --> pdb=" O ASP B 717 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG B 728 " --> pdb=" O LEU B 721 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 766 through 769 Processing sheet with id=AB7, first strand: chain 'B' and resid 766 through 769 Processing sheet with id=AB8, first strand: chain 'B' and resid 830 through 831 removed outlier: 3.597A pdb=" N ASN B1203 " --> pdb=" O GLU B1091 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE B1090 " --> pdb=" O CYS B1151 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 892 through 893 removed outlier: 6.281A pdb=" N THR B 892 " --> pdb=" O HIS B 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'B' and resid 1131 through 1132 removed outlier: 4.191A pdb=" N VAL B1123 " --> pdb=" O TRP B1132 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA B1077 " --> pdb=" O PRO B1190 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU B1194 " --> pdb=" O ARG B1073 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG B1073 " --> pdb=" O LEU B1194 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ILE B1074 " --> pdb=" O SER B1239 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 1159 through 1160 removed outlier: 3.585A pdb=" N ILE B1160 " --> pdb=" O PHE B1179 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N PHE B1179 " --> pdb=" O ILE B1160 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'B' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN B1244 " --> pdb=" O MET B1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE B1288 " --> pdb=" O LEU B1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU B1287 " --> pdb=" O VAL B1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL B1554 " --> pdb=" O LEU B1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU B1289 " --> pdb=" O VAL B1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL B1552 " --> pdb=" O LEU B1289 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU B1548 " --> pdb=" O VAL B1295 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN B1244 " --> pdb=" O MET B1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE B1288 " --> pdb=" O LEU B1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU B1287 " --> pdb=" O VAL B1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL B1554 " --> pdb=" O LEU B1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU B1289 " --> pdb=" O VAL B1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL B1552 " --> pdb=" O LEU B1289 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 1256 through 1259 removed outlier: 3.925A pdb=" N GLU B1256 " --> pdb=" O THR B1273 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR B1273 " --> pdb=" O GLU B1256 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE B1562 " --> pdb=" O LEU B1272 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 1433 through 1438 removed outlier: 3.713A pdb=" N TYR B1433 " --> pdb=" O VAL B1520 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL B1520 " --> pdb=" O TYR B1433 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 1734 through 1737 removed outlier: 6.558A pdb=" N TYR B1734 " --> pdb=" O TYR B2143 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ILE B2145 " --> pdb=" O TYR B1734 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL B1736 " --> pdb=" O ILE B2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'B' and resid 1778 through 1779 Processing sheet with id=AC9, first strand: chain 'B' and resid 2776 through 2777 removed outlier: 6.692A pdb=" N SER B2776 " --> pdb=" O HIS B2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'B' and resid 2822 through 2825 removed outlier: 3.692A pdb=" N GLU B2824 " --> pdb=" O ALA B2936 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 4173 through 4178 removed outlier: 4.147A pdb=" N GLY B4174 " --> pdb=" O PHE B4190 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N PHE B4190 " --> pdb=" O GLY B4174 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ILE B4176 " --> pdb=" O ILE B4188 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE B4188 " --> pdb=" O ILE B4176 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE B4178 " --> pdb=" O GLU B4186 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU B4186 " --> pdb=" O ILE B4178 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'D' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU D 5 " --> pdb=" O LYS D 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE D 99 " --> pdb=" O LEU D 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS D 76 " --> pdb=" O LEU D 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU D 97 " --> pdb=" O CYS D 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS D 25 " --> pdb=" O GLU D 102 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LEU D 30 " --> pdb=" O LYS D 35 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LYS D 35 " --> pdb=" O LEU D 30 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU D 5 " --> pdb=" O LYS D 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE D 99 " --> pdb=" O LEU D 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS D 76 " --> pdb=" O LEU D 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU D 97 " --> pdb=" O CYS D 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS D 25 " --> pdb=" O GLU D 102 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N CYS D 22 " --> pdb=" O PHE D 48 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE D 48 " --> pdb=" O CYS D 22 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'E' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LEU E 108 " --> pdb=" O GLU E 70 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER E 72 " --> pdb=" O ALA E 106 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ALA E 106 " --> pdb=" O SER E 72 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS E 151 " --> pdb=" O ILE E 170 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE E 170 " --> pdb=" O HIS E 151 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU E 22 " --> pdb=" O LEU E 37 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLU E 19 " --> pdb=" O ILE E 205 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'E' and resid 117 through 120 Processing sheet with id=AD8, first strand: chain 'E' and resid 179 through 183 removed outlier: 3.568A pdb=" N GLN E 190 " --> pdb=" O SER E 183 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 280 through 284 removed outlier: 3.879A pdb=" N THR E 391 " --> pdb=" O ARG E 221 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 230 through 232 removed outlier: 3.554A pdb=" N CYS E 230 " --> pdb=" O GLU E 248 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU E 248 " --> pdb=" O CYS E 230 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 290 through 294 Processing sheet with id=AE3, first strand: chain 'E' and resid 314 through 317 removed outlier: 3.579A pdb=" N CYS E 315 " --> pdb=" O GLN E 349 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN E 349 " --> pdb=" O CYS E 315 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE E 347 " --> pdb=" O ARG E 317 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'E' and resid 636 through 639 removed outlier: 3.555A pdb=" N ASN E 636 " --> pdb=" O ALA E1638 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'E' and resid 682 through 688 removed outlier: 3.697A pdb=" N PHE E 778 " --> pdb=" O ALA E 687 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL E 781 " --> pdb=" O ILE E 644 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE E 783 " --> pdb=" O THR E 642 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR E 642 " --> pdb=" O PHE E 783 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG E 645 " --> pdb=" O GLU E 824 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU E 824 " --> pdb=" O ARG E 645 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 762 through 763 removed outlier: 4.104A pdb=" N SER E 754 " --> pdb=" O ASP E 749 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N CYS E 746 " --> pdb=" O PHE E 664 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE E 664 " --> pdb=" O CYS E 746 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU E 748 " --> pdb=" O TRP E 662 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU E 665 " --> pdb=" O LEU E 792 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP E 669 " --> pdb=" O LYS E 788 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N LYS E 788 " --> pdb=" O ASP E 669 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA E1627 " --> pdb=" O ARG E1618 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG E1618 " --> pdb=" O ALA E1627 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN E1629 " --> pdb=" O GLU E1616 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU E1616 " --> pdb=" O GLN E1629 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 715 through 717 removed outlier: 3.896A pdb=" N GLY E 715 " --> pdb=" O TRP E 722 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS E 720 " --> pdb=" O ASP E 717 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG E 728 " --> pdb=" O LEU E 721 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 766 through 769 Processing sheet with id=AE9, first strand: chain 'E' and resid 766 through 769 Processing sheet with id=AF1, first strand: chain 'E' and resid 830 through 831 removed outlier: 3.597A pdb=" N ASN E1203 " --> pdb=" O GLU E1091 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE E1090 " --> pdb=" O CYS E1151 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 892 through 893 removed outlier: 6.281A pdb=" N THR E 892 " --> pdb=" O HIS E 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF2 Processing sheet with id=AF3, first strand: chain 'E' and resid 1131 through 1132 removed outlier: 4.191A pdb=" N VAL E1123 " --> pdb=" O TRP E1132 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA E1077 " --> pdb=" O PRO E1190 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU E1194 " --> pdb=" O ARG E1073 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG E1073 " --> pdb=" O LEU E1194 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ILE E1074 " --> pdb=" O SER E1239 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 1159 through 1160 removed outlier: 3.585A pdb=" N ILE E1160 " --> pdb=" O PHE E1179 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N PHE E1179 " --> pdb=" O ILE E1160 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'E' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN E1244 " --> pdb=" O MET E1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE E1288 " --> pdb=" O LEU E1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU E1287 " --> pdb=" O VAL E1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL E1554 " --> pdb=" O LEU E1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU E1289 " --> pdb=" O VAL E1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL E1552 " --> pdb=" O LEU E1289 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU E1548 " --> pdb=" O VAL E1295 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'E' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN E1244 " --> pdb=" O MET E1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE E1288 " --> pdb=" O LEU E1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU E1287 " --> pdb=" O VAL E1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL E1554 " --> pdb=" O LEU E1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU E1289 " --> pdb=" O VAL E1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL E1552 " --> pdb=" O LEU E1289 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 1256 through 1259 removed outlier: 3.925A pdb=" N GLU E1256 " --> pdb=" O THR E1273 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR E1273 " --> pdb=" O GLU E1256 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE E1562 " --> pdb=" O LEU E1272 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 1433 through 1438 removed outlier: 3.713A pdb=" N TYR E1433 " --> pdb=" O VAL E1520 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL E1520 " --> pdb=" O TYR E1433 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'E' and resid 1734 through 1737 removed outlier: 6.558A pdb=" N TYR E1734 " --> pdb=" O TYR E2143 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ILE E2145 " --> pdb=" O TYR E1734 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL E1736 " --> pdb=" O ILE E2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF9 Processing sheet with id=AG1, first strand: chain 'E' and resid 1778 through 1779 Processing sheet with id=AG2, first strand: chain 'E' and resid 2776 through 2777 removed outlier: 6.692A pdb=" N SER E2776 " --> pdb=" O HIS E2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'E' and resid 2822 through 2825 removed outlier: 3.692A pdb=" N GLU E2824 " --> pdb=" O ALA E2936 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'E' and resid 4173 through 4178 removed outlier: 4.147A pdb=" N GLY E4174 " --> pdb=" O PHE E4190 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N PHE E4190 " --> pdb=" O GLY E4174 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ILE E4176 " --> pdb=" O ILE E4188 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE E4188 " --> pdb=" O ILE E4176 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE E4178 " --> pdb=" O GLU E4186 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU E4186 " --> pdb=" O ILE E4178 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'G' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU G 5 " --> pdb=" O LYS G 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE G 99 " --> pdb=" O LEU G 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS G 76 " --> pdb=" O LEU G 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU G 97 " --> pdb=" O CYS G 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS G 25 " --> pdb=" O GLU G 102 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LEU G 30 " --> pdb=" O LYS G 35 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LYS G 35 " --> pdb=" O LEU G 30 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'G' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU G 5 " --> pdb=" O LYS G 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE G 99 " --> pdb=" O LEU G 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS G 76 " --> pdb=" O LEU G 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU G 97 " --> pdb=" O CYS G 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS G 25 " --> pdb=" O GLU G 102 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N CYS G 22 " --> pdb=" O PHE G 48 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE G 48 " --> pdb=" O CYS G 22 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'H' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU H 22 " --> pdb=" O LEU H 37 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LEU H 108 " --> pdb=" O GLU H 70 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER H 72 " --> pdb=" O ALA H 106 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ALA H 106 " --> pdb=" O SER H 72 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS H 151 " --> pdb=" O ILE H 170 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE H 170 " --> pdb=" O HIS H 151 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'H' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU H 22 " --> pdb=" O LEU H 37 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLU H 19 " --> pdb=" O ILE H 205 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'H' and resid 117 through 120 Processing sheet with id=AH1, first strand: chain 'H' and resid 179 through 183 removed outlier: 3.568A pdb=" N GLN H 190 " --> pdb=" O SER H 183 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'H' and resid 280 through 284 removed outlier: 3.879A pdb=" N THR H 391 " --> pdb=" O ARG H 221 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'H' and resid 230 through 232 removed outlier: 3.554A pdb=" N CYS H 230 " --> pdb=" O GLU H 248 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU H 248 " --> pdb=" O CYS H 230 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'H' and resid 290 through 294 Processing sheet with id=AH5, first strand: chain 'H' and resid 314 through 317 removed outlier: 3.579A pdb=" N CYS H 315 " --> pdb=" O GLN H 349 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN H 349 " --> pdb=" O CYS H 315 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE H 347 " --> pdb=" O ARG H 317 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'H' and resid 636 through 639 removed outlier: 3.555A pdb=" N ASN H 636 " --> pdb=" O ALA H1638 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'H' and resid 682 through 688 removed outlier: 3.697A pdb=" N PHE H 778 " --> pdb=" O ALA H 687 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL H 781 " --> pdb=" O ILE H 644 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE H 783 " --> pdb=" O THR H 642 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR H 642 " --> pdb=" O PHE H 783 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG H 645 " --> pdb=" O GLU H 824 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU H 824 " --> pdb=" O ARG H 645 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 762 through 763 removed outlier: 4.104A pdb=" N SER H 754 " --> pdb=" O ASP H 749 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N CYS H 746 " --> pdb=" O PHE H 664 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE H 664 " --> pdb=" O CYS H 746 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU H 748 " --> pdb=" O TRP H 662 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU H 665 " --> pdb=" O LEU H 792 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP H 669 " --> pdb=" O LYS H 788 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N LYS H 788 " --> pdb=" O ASP H 669 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA H1627 " --> pdb=" O ARG H1618 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG H1618 " --> pdb=" O ALA H1627 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN H1629 " --> pdb=" O GLU H1616 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU H1616 " --> pdb=" O GLN H1629 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'H' and resid 715 through 717 removed outlier: 3.896A pdb=" N GLY H 715 " --> pdb=" O TRP H 722 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS H 720 " --> pdb=" O ASP H 717 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG H 728 " --> pdb=" O LEU H 721 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'H' and resid 766 through 769 Processing sheet with id=AI2, first strand: chain 'H' and resid 766 through 769 Processing sheet with id=AI3, first strand: chain 'H' and resid 830 through 831 removed outlier: 3.597A pdb=" N ASN H1203 " --> pdb=" O GLU H1091 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE H1090 " --> pdb=" O CYS H1151 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 892 through 893 removed outlier: 6.281A pdb=" N THR H 892 " --> pdb=" O HIS H 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI4 Processing sheet with id=AI5, first strand: chain 'H' and resid 1131 through 1132 removed outlier: 4.191A pdb=" N VAL H1123 " --> pdb=" O TRP H1132 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA H1077 " --> pdb=" O PRO H1190 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU H1194 " --> pdb=" O ARG H1073 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG H1073 " --> pdb=" O LEU H1194 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ILE H1074 " --> pdb=" O SER H1239 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'H' and resid 1159 through 1160 removed outlier: 3.585A pdb=" N ILE H1160 " --> pdb=" O PHE H1179 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N PHE H1179 " --> pdb=" O ILE H1160 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI6 Processing sheet with id=AI7, first strand: chain 'H' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN H1244 " --> pdb=" O MET H1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE H1288 " --> pdb=" O LEU H1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU H1287 " --> pdb=" O VAL H1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL H1554 " --> pdb=" O LEU H1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU H1289 " --> pdb=" O VAL H1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL H1552 " --> pdb=" O LEU H1289 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU H1548 " --> pdb=" O VAL H1295 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'H' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN H1244 " --> pdb=" O MET H1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE H1288 " --> pdb=" O LEU H1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU H1287 " --> pdb=" O VAL H1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL H1554 " --> pdb=" O LEU H1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU H1289 " --> pdb=" O VAL H1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL H1552 " --> pdb=" O LEU H1289 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'H' and resid 1256 through 1259 removed outlier: 3.925A pdb=" N GLU H1256 " --> pdb=" O THR H1273 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR H1273 " --> pdb=" O GLU H1256 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE H1562 " --> pdb=" O LEU H1272 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'H' and resid 1433 through 1438 removed outlier: 3.713A pdb=" N TYR H1433 " --> pdb=" O VAL H1520 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL H1520 " --> pdb=" O TYR H1433 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'H' and resid 1734 through 1737 removed outlier: 6.558A pdb=" N TYR H1734 " --> pdb=" O TYR H2143 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ILE H2145 " --> pdb=" O TYR H1734 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL H1736 " --> pdb=" O ILE H2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ2 Processing sheet with id=AJ3, first strand: chain 'H' and resid 1778 through 1779 Processing sheet with id=AJ4, first strand: chain 'H' and resid 2776 through 2777 removed outlier: 6.692A pdb=" N SER H2776 " --> pdb=" O HIS H2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ4 Processing sheet with id=AJ5, first strand: chain 'H' and resid 2822 through 2825 removed outlier: 3.692A pdb=" N GLU H2824 " --> pdb=" O ALA H2936 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'H' and resid 4173 through 4178 removed outlier: 4.147A pdb=" N GLY H4174 " --> pdb=" O PHE H4190 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N PHE H4190 " --> pdb=" O GLY H4174 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ILE H4176 " --> pdb=" O ILE H4188 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE H4188 " --> pdb=" O ILE H4176 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE H4178 " --> pdb=" O GLU H4186 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU H4186 " --> pdb=" O ILE H4178 " (cutoff:3.500A) No H-bonds generated for sheet with id=AJ6 Processing sheet with id=AJ7, first strand: chain 'J' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS J 76 " --> pdb=" O LEU J 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU J 97 " --> pdb=" O CYS J 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS J 25 " --> pdb=" O GLU J 102 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LEU J 30 " --> pdb=" O LYS J 35 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N LYS J 35 " --> pdb=" O LEU J 30 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'J' and resid 3 through 5 removed outlier: 3.738A pdb=" N GLU J 5 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N PHE J 99 " --> pdb=" O LEU J 74 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N CYS J 76 " --> pdb=" O LEU J 97 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU J 97 " --> pdb=" O CYS J 76 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS J 25 " --> pdb=" O GLU J 102 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N CYS J 22 " --> pdb=" O PHE J 48 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N PHE J 48 " --> pdb=" O CYS J 22 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'K' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU K 22 " --> pdb=" O LEU K 37 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LEU K 108 " --> pdb=" O GLU K 70 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N SER K 72 " --> pdb=" O ALA K 106 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N ALA K 106 " --> pdb=" O SER K 72 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N HIS K 151 " --> pdb=" O ILE K 170 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ILE K 170 " --> pdb=" O HIS K 151 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'K' and resid 48 through 51 removed outlier: 5.536A pdb=" N LEU K 22 " --> pdb=" O LEU K 37 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N GLU K 19 " --> pdb=" O ILE K 205 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'K' and resid 117 through 120 Processing sheet with id=AK3, first strand: chain 'K' and resid 179 through 183 removed outlier: 3.568A pdb=" N GLN K 190 " --> pdb=" O SER K 183 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'K' and resid 280 through 284 removed outlier: 3.879A pdb=" N THR K 391 " --> pdb=" O ARG K 221 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'K' and resid 230 through 232 removed outlier: 3.554A pdb=" N CYS K 230 " --> pdb=" O GLU K 248 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU K 248 " --> pdb=" O CYS K 230 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'K' and resid 290 through 294 Processing sheet with id=AK7, first strand: chain 'K' and resid 314 through 317 removed outlier: 3.579A pdb=" N CYS K 315 " --> pdb=" O GLN K 349 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLN K 349 " --> pdb=" O CYS K 315 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N PHE K 347 " --> pdb=" O ARG K 317 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'K' and resid 636 through 639 removed outlier: 3.555A pdb=" N ASN K 636 " --> pdb=" O ALA K1638 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'K' and resid 682 through 688 removed outlier: 3.697A pdb=" N PHE K 778 " --> pdb=" O ALA K 687 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL K 781 " --> pdb=" O ILE K 644 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N PHE K 783 " --> pdb=" O THR K 642 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR K 642 " --> pdb=" O PHE K 783 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG K 645 " --> pdb=" O GLU K 824 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU K 824 " --> pdb=" O ARG K 645 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'K' and resid 762 through 763 removed outlier: 4.104A pdb=" N SER K 754 " --> pdb=" O ASP K 749 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N CYS K 746 " --> pdb=" O PHE K 664 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE K 664 " --> pdb=" O CYS K 746 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU K 748 " --> pdb=" O TRP K 662 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N GLU K 665 " --> pdb=" O LEU K 792 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ASP K 669 " --> pdb=" O LYS K 788 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N LYS K 788 " --> pdb=" O ASP K 669 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ALA K1627 " --> pdb=" O ARG K1618 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ARG K1618 " --> pdb=" O ALA K1627 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN K1629 " --> pdb=" O GLU K1616 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N GLU K1616 " --> pdb=" O GLN K1629 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'K' and resid 715 through 717 removed outlier: 3.896A pdb=" N GLY K 715 " --> pdb=" O TRP K 722 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N HIS K 720 " --> pdb=" O ASP K 717 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ARG K 728 " --> pdb=" O LEU K 721 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'K' and resid 766 through 769 Processing sheet with id=AL4, first strand: chain 'K' and resid 766 through 769 Processing sheet with id=AL5, first strand: chain 'K' and resid 830 through 831 removed outlier: 3.597A pdb=" N ASN K1203 " --> pdb=" O GLU K1091 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE K1090 " --> pdb=" O CYS K1151 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'K' and resid 892 through 893 removed outlier: 6.281A pdb=" N THR K 892 " --> pdb=" O HIS K 904 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL6 Processing sheet with id=AL7, first strand: chain 'K' and resid 1131 through 1132 removed outlier: 4.191A pdb=" N VAL K1123 " --> pdb=" O TRP K1132 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ALA K1077 " --> pdb=" O PRO K1190 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N LEU K1194 " --> pdb=" O ARG K1073 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG K1073 " --> pdb=" O LEU K1194 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ILE K1074 " --> pdb=" O SER K1239 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'K' and resid 1159 through 1160 removed outlier: 3.585A pdb=" N ILE K1160 " --> pdb=" O PHE K1179 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N PHE K1179 " --> pdb=" O ILE K1160 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL8 Processing sheet with id=AL9, first strand: chain 'K' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN K1244 " --> pdb=" O MET K1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE K1288 " --> pdb=" O LEU K1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU K1287 " --> pdb=" O VAL K1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL K1554 " --> pdb=" O LEU K1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU K1289 " --> pdb=" O VAL K1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL K1552 " --> pdb=" O LEU K1289 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU K1548 " --> pdb=" O VAL K1295 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'K' and resid 1244 through 1247 removed outlier: 3.631A pdb=" N GLN K1244 " --> pdb=" O MET K1601 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N PHE K1288 " --> pdb=" O LEU K1600 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU K1287 " --> pdb=" O VAL K1554 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N VAL K1554 " --> pdb=" O LEU K1287 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LEU K1289 " --> pdb=" O VAL K1552 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL K1552 " --> pdb=" O LEU K1289 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'K' and resid 1256 through 1259 removed outlier: 3.925A pdb=" N GLU K1256 " --> pdb=" O THR K1273 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N THR K1273 " --> pdb=" O GLU K1256 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ILE K1562 " --> pdb=" O LEU K1272 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'K' and resid 1433 through 1438 removed outlier: 3.713A pdb=" N TYR K1433 " --> pdb=" O VAL K1520 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N VAL K1520 " --> pdb=" O TYR K1433 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'K' and resid 1734 through 1737 removed outlier: 6.558A pdb=" N TYR K1734 " --> pdb=" O TYR K2143 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ILE K2145 " --> pdb=" O TYR K1734 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N VAL K1736 " --> pdb=" O ILE K2145 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM4 Processing sheet with id=AM5, first strand: chain 'K' and resid 1778 through 1779 Processing sheet with id=AM6, first strand: chain 'K' and resid 2776 through 2777 removed outlier: 6.692A pdb=" N SER K2776 " --> pdb=" O HIS K2788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM6 Processing sheet with id=AM7, first strand: chain 'K' and resid 2822 through 2825 removed outlier: 3.692A pdb=" N GLU K2824 " --> pdb=" O ALA K2936 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'K' and resid 4173 through 4178 removed outlier: 4.147A pdb=" N GLY K4174 " --> pdb=" O PHE K4190 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N PHE K4190 " --> pdb=" O GLY K4174 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ILE K4176 " --> pdb=" O ILE K4188 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N ILE K4188 " --> pdb=" O ILE K4176 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ILE K4178 " --> pdb=" O GLU K4186 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU K4186 " --> pdb=" O ILE K4178 " (cutoff:3.500A) No H-bonds generated for sheet with id=AM8 5528 hydrogen bonds defined for protein. 15984 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: 94.66 Time building geometry restraints manager: 33.64 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 37720 1.34 - 1.46: 25740 1.46 - 1.58: 50096 1.58 - 1.69: 0 1.69 - 1.81: 948 Bond restraints: 114504 Sorted by residual: bond pdb=" N THR H 128 " pdb=" CA THR H 128 " ideal model delta sigma weight residual 1.457 1.472 -0.014 1.29e-02 6.01e+03 1.22e+00 bond pdb=" N THR E 128 " pdb=" CA THR E 128 " ideal model delta sigma weight residual 1.457 1.472 -0.014 1.29e-02 6.01e+03 1.22e+00 bond pdb=" N THR B 128 " pdb=" CA THR B 128 " ideal model delta sigma weight residual 1.457 1.472 -0.014 1.29e-02 6.01e+03 1.22e+00 bond pdb=" N THR K 128 " pdb=" CA THR K 128 " ideal model delta sigma weight residual 1.457 1.472 -0.014 1.29e-02 6.01e+03 1.22e+00 bond pdb=" C LYS B2317 " pdb=" N GLY B2318 " ideal model delta sigma weight residual 1.332 1.327 0.005 5.00e-03 4.00e+04 9.98e-01 ... (remaining 114499 not shown) Histogram of bond angle deviations from ideal: 100.30 - 107.04: 3228 107.04 - 113.78: 63552 113.78 - 120.52: 45652 120.52 - 127.26: 42832 127.26 - 134.00: 1192 Bond angle restraints: 156456 Sorted by residual: angle pdb=" N THR E 309 " pdb=" CA THR E 309 " pdb=" C THR E 309 " ideal model delta sigma weight residual 114.56 111.08 3.48 1.27e+00 6.20e-01 7.52e+00 angle pdb=" N THR H 309 " pdb=" CA THR H 309 " pdb=" C THR H 309 " ideal model delta sigma weight residual 114.56 111.08 3.48 1.27e+00 6.20e-01 7.52e+00 angle pdb=" N THR K 309 " pdb=" CA THR K 309 " pdb=" C THR K 309 " ideal model delta sigma weight residual 114.56 111.08 3.48 1.27e+00 6.20e-01 7.52e+00 angle pdb=" N THR B 309 " pdb=" CA THR B 309 " pdb=" C THR B 309 " ideal model delta sigma weight residual 114.56 111.08 3.48 1.27e+00 6.20e-01 7.52e+00 angle pdb=" N VAL K 174 " pdb=" CA VAL K 174 " pdb=" C VAL K 174 " ideal model delta sigma weight residual 111.81 109.59 2.22 8.60e-01 1.35e+00 6.66e+00 ... (remaining 156451 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.52: 64888 17.52 - 35.03: 1788 35.03 - 52.55: 376 52.55 - 70.07: 48 70.07 - 87.58: 64 Dihedral angle restraints: 67164 sinusoidal: 20088 harmonic: 47076 Sorted by residual: dihedral pdb=" CB GLU D 60 " pdb=" CG GLU D 60 " pdb=" CD GLU D 60 " pdb=" OE1 GLU D 60 " ideal model delta sinusoidal sigma weight residual 0.00 -87.58 87.58 1 3.00e+01 1.11e-03 1.02e+01 dihedral pdb=" CB GLU J 60 " pdb=" CG GLU J 60 " pdb=" CD GLU J 60 " pdb=" OE1 GLU J 60 " ideal model delta sinusoidal sigma weight residual 0.00 -87.58 87.58 1 3.00e+01 1.11e-03 1.02e+01 dihedral pdb=" CB GLU A 60 " pdb=" CG GLU A 60 " pdb=" CD GLU A 60 " pdb=" OE1 GLU A 60 " ideal model delta sinusoidal sigma weight residual 0.00 -87.58 87.58 1 3.00e+01 1.11e-03 1.02e+01 ... (remaining 67161 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.029: 12728 0.029 - 0.057: 4440 0.057 - 0.086: 836 0.086 - 0.114: 704 0.114 - 0.143: 44 Chirality restraints: 18752 Sorted by residual: chirality pdb=" CB ILE B4083 " pdb=" CA ILE B4083 " pdb=" CG1 ILE B4083 " pdb=" CG2 ILE B4083 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.14 2.00e-01 2.50e+01 5.10e-01 chirality pdb=" CB ILE E4083 " pdb=" CA ILE E4083 " pdb=" CG1 ILE E4083 " pdb=" CG2 ILE E4083 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.14 2.00e-01 2.50e+01 5.10e-01 chirality pdb=" CB ILE K4083 " pdb=" CA ILE K4083 " pdb=" CG1 ILE K4083 " pdb=" CG2 ILE K4083 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.14 2.00e-01 2.50e+01 5.10e-01 ... (remaining 18749 not shown) Planarity restraints: 20312 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS K1252 " -0.024 5.00e-02 4.00e+02 3.68e-02 2.16e+00 pdb=" N PRO K1253 " 0.064 5.00e-02 4.00e+02 pdb=" CA PRO K1253 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO K1253 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C HIS E1252 " -0.024 5.00e-02 4.00e+02 3.68e-02 2.16e+00 pdb=" N PRO E1253 " 0.064 5.00e-02 4.00e+02 pdb=" CA PRO E1253 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO E1253 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C HIS B1252 " -0.024 5.00e-02 4.00e+02 3.68e-02 2.16e+00 pdb=" N PRO B1253 " 0.064 5.00e-02 4.00e+02 pdb=" CA PRO B1253 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO B1253 " -0.021 5.00e-02 4.00e+02 ... (remaining 20309 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.82: 36180 2.82 - 3.34: 99070 3.34 - 3.86: 167882 3.86 - 4.38: 185948 4.38 - 4.90: 318580 Nonbonded interactions: 807660 Sorted by model distance: nonbonded pdb=" OE2 GLU E4234 " pdb=" OH TYR E5012 " model vdw 2.304 2.440 nonbonded pdb=" OE2 GLU B4234 " pdb=" OH TYR B5012 " model vdw 2.304 2.440 nonbonded pdb=" OE2 GLU K4234 " pdb=" OH TYR K5012 " model vdw 2.304 2.440 nonbonded pdb=" OE2 GLU H4234 " pdb=" OH TYR H5012 " model vdw 2.304 2.440 nonbonded pdb=" OH TYR K2239 " pdb=" OE2 GLU L 68 " model vdw 2.328 2.440 ... (remaining 807655 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 'D' selection = chain 'G' selection = chain 'J' } ncs_group { reference = (chain 'B' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5034 or resid 5101)) selection = (chain 'E' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5034 or resid 5101)) selection = (chain 'H' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5034 or resid 5101)) selection = (chain 'K' and (resid 12 through 2745 or resid 2747 through 2749 or resid 2751 t \ hrough 2761 or resid 2763 through 2806 or resid 2808 through 2869 or resid 2871 \ through 2924 or resid 2926 through 5034 or resid 5101)) } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' } 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=0.50 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: 3.910 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 24.690 Check model and map are aligned: 1.270 Set scattering table: 0.790 Process input model: 348.290 Find NCS groups from input model: 6.510 Set up NCS constraints: 0.760 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 388.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 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 : 0.001 0.024 114504 Z= 0.083 Angle : 0.367 11.887 156456 Z= 0.205 Chirality : 0.034 0.143 18752 Planarity : 0.002 0.037 20312 Dihedral : 9.388 87.581 36540 Min Nonbonded Distance : 2.304 Molprobity Statistics. All-atom Clashscore : 3.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.22 (0.05), residues: 14516 helix: -3.50 (0.03), residues: 6488 sheet: -2.03 (0.13), residues: 1372 loop : -2.05 (0.06), residues: 6656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP K 662 HIS 0.001 0.000 HIS H 736 PHE 0.006 0.000 PHE E4920 TYR 0.007 0.000 TYR H4802 ARG 0.001 0.000 ARG B3920 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2935 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2935 time to evaluate : 8.013 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: B 70 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7499 (tp30) REVERT: B 80 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7335 (tm-30) REVERT: B 179 TYR cc_start: 0.6803 (m-10) cc_final: 0.6546 (m-10) REVERT: B 200 TRP cc_start: 0.7532 (m100) cc_final: 0.6930 (m-10) REVERT: B 257 ARG cc_start: 0.7433 (mtm110) cc_final: 0.7116 (mtm180) REVERT: B 269 TRP cc_start: 0.7546 (m100) cc_final: 0.6516 (m100) REVERT: B 340 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7890 (mttp) REVERT: B 448 LEU cc_start: 0.9128 (mt) cc_final: 0.8889 (mm) REVERT: B 479 GLN cc_start: 0.6996 (tm-30) cc_final: 0.6647 (tm-30) REVERT: B 495 ASN cc_start: 0.8132 (t0) cc_final: 0.7631 (t0) REVERT: B 634 GLN cc_start: 0.8809 (mp10) cc_final: 0.7914 (mt0) REVERT: B 665 GLU cc_start: 0.5836 (mt-10) cc_final: 0.5498 (mt-10) REVERT: B 686 TRP cc_start: 0.8407 (m100) cc_final: 0.7999 (m100) REVERT: B 690 GLU cc_start: 0.6538 (pp20) cc_final: 0.6146 (pp20) REVERT: B 832 GLU cc_start: 0.7698 (tp30) cc_final: 0.7495 (tp30) REVERT: B 1081 TYR cc_start: 0.7752 (m-10) cc_final: 0.7528 (m-80) REVERT: B 1089 TYR cc_start: 0.8575 (t80) cc_final: 0.7800 (t80) REVERT: B 1093 GLU cc_start: 0.7385 (tp30) cc_final: 0.7153 (tp30) REVERT: B 1100 MET cc_start: 0.7813 (mmt) cc_final: 0.7048 (mmt) REVERT: B 1158 ASN cc_start: 0.7231 (m-40) cc_final: 0.7000 (m-40) REVERT: B 1182 ILE cc_start: 0.7777 (tt) cc_final: 0.7467 (tt) REVERT: B 1579 MET cc_start: 0.7226 (ptp) cc_final: 0.6386 (mtm) REVERT: B 1814 ARG cc_start: 0.7734 (ttp80) cc_final: 0.6693 (tpt-90) REVERT: B 1994 ARG cc_start: 0.8225 (mmt90) cc_final: 0.7261 (ppt170) REVERT: B 2007 ILE cc_start: 0.7069 (mm) cc_final: 0.6427 (mm) REVERT: B 2103 VAL cc_start: 0.9017 (p) cc_final: 0.8746 (p) REVERT: B 2124 LEU cc_start: 0.8978 (tp) cc_final: 0.8695 (tp) REVERT: B 2511 TYR cc_start: 0.7344 (m-80) cc_final: 0.6872 (m-10) REVERT: B 2609 MET cc_start: 0.8055 (tmm) cc_final: 0.7853 (tmm) REVERT: B 3446 TRP cc_start: 0.6500 (m100) cc_final: 0.6177 (m100) REVERT: B 3648 MET cc_start: 0.7498 (mtt) cc_final: 0.7087 (mmm) REVERT: B 3760 TYR cc_start: 0.8654 (t80) cc_final: 0.8187 (t80) REVERT: B 3827 ILE cc_start: 0.8842 (mm) cc_final: 0.8597 (mm) REVERT: B 3837 LEU cc_start: 0.7298 (tt) cc_final: 0.6983 (tt) REVERT: B 3846 ASN cc_start: 0.8297 (p0) cc_final: 0.8039 (p0) REVERT: B 3922 GLN cc_start: 0.8546 (tm-30) cc_final: 0.8276 (tm-30) REVERT: B 3955 GLN cc_start: 0.8345 (tp40) cc_final: 0.8130 (tp40) REVERT: B 3989 HIS cc_start: 0.7610 (t70) cc_final: 0.6980 (t-90) REVERT: B 4008 LEU cc_start: 0.8640 (tp) cc_final: 0.8419 (tp) REVERT: B 4042 MET cc_start: 0.7385 (tmm) cc_final: 0.6923 (tmm) REVERT: B 4048 SER cc_start: 0.9313 (p) cc_final: 0.9103 (m) REVERT: B 4183 ARG cc_start: 0.6741 (mmt180) cc_final: 0.6050 (mmp80) REVERT: B 4806 PHE cc_start: 0.6373 (m-10) cc_final: 0.6102 (m-10) REVERT: B 4810 HIS cc_start: 0.8473 (m170) cc_final: 0.7624 (m170) REVERT: B 4877 MET cc_start: 0.8317 (tpt) cc_final: 0.7386 (tpp) REVERT: B 4936 ASP cc_start: 0.7861 (t0) cc_final: 0.7595 (t0) REVERT: B 5001 HIS cc_start: 0.7625 (m90) cc_final: 0.7376 (m170) REVERT: C 10 ILE cc_start: 0.8125 (mm) cc_final: 0.7922 (tp) REVERT: E 70 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7498 (tp30) REVERT: E 80 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7334 (tm-30) REVERT: E 179 TYR cc_start: 0.6797 (m-10) cc_final: 0.6537 (m-10) REVERT: E 200 TRP cc_start: 0.7534 (m100) cc_final: 0.6928 (m-10) REVERT: E 257 ARG cc_start: 0.7434 (mtm110) cc_final: 0.7133 (mtm180) REVERT: E 269 TRP cc_start: 0.7547 (m100) cc_final: 0.6514 (m100) REVERT: E 340 LYS cc_start: 0.8211 (ttmt) cc_final: 0.7890 (mttp) REVERT: E 448 LEU cc_start: 0.9129 (mt) cc_final: 0.8890 (mm) REVERT: E 479 GLN cc_start: 0.6996 (tm-30) cc_final: 0.6650 (tm-30) REVERT: E 495 ASN cc_start: 0.8132 (t0) cc_final: 0.7636 (t0) REVERT: E 634 GLN cc_start: 0.8813 (mp10) cc_final: 0.7913 (mt0) REVERT: E 665 GLU cc_start: 0.5839 (mt-10) cc_final: 0.5505 (mt-10) REVERT: E 686 TRP cc_start: 0.8412 (m100) cc_final: 0.8004 (m100) REVERT: E 690 GLU cc_start: 0.6538 (pp20) cc_final: 0.6145 (pp20) REVERT: E 832 GLU cc_start: 0.7698 (tp30) cc_final: 0.7493 (tp30) REVERT: E 1081 TYR cc_start: 0.7749 (m-10) cc_final: 0.7524 (m-80) REVERT: E 1089 TYR cc_start: 0.8571 (t80) cc_final: 0.7801 (t80) REVERT: E 1093 GLU cc_start: 0.7387 (tp30) cc_final: 0.7156 (tp30) REVERT: E 1100 MET cc_start: 0.7810 (mmt) cc_final: 0.7044 (mmt) REVERT: E 1158 ASN cc_start: 0.7226 (m-40) cc_final: 0.6995 (m-40) REVERT: E 1182 ILE cc_start: 0.7774 (tt) cc_final: 0.7461 (tt) REVERT: E 1579 MET cc_start: 0.7216 (ptp) cc_final: 0.6381 (mtm) REVERT: E 1814 ARG cc_start: 0.7732 (ttp80) cc_final: 0.6697 (tpt-90) REVERT: E 1994 ARG cc_start: 0.8226 (mmt90) cc_final: 0.7256 (ppt170) REVERT: E 2007 ILE cc_start: 0.7076 (mm) cc_final: 0.6432 (mm) REVERT: E 2103 VAL cc_start: 0.9016 (p) cc_final: 0.8749 (p) REVERT: E 2124 LEU cc_start: 0.8980 (tp) cc_final: 0.8697 (tp) REVERT: E 2511 TYR cc_start: 0.7345 (m-80) cc_final: 0.6868 (m-10) REVERT: E 2531 MET cc_start: 0.7104 (ttt) cc_final: 0.6902 (tpp) REVERT: E 2609 MET cc_start: 0.8057 (tmm) cc_final: 0.7852 (tmm) REVERT: E 3446 TRP cc_start: 0.6511 (m100) cc_final: 0.6188 (m100) REVERT: E 3648 MET cc_start: 0.7496 (mtt) cc_final: 0.7089 (mmm) REVERT: E 3760 TYR cc_start: 0.8655 (t80) cc_final: 0.8189 (t80) REVERT: E 3827 ILE cc_start: 0.8842 (mm) cc_final: 0.8600 (mm) REVERT: E 3837 LEU cc_start: 0.7296 (tt) cc_final: 0.6981 (tt) REVERT: E 3846 ASN cc_start: 0.8292 (p0) cc_final: 0.8031 (p0) REVERT: E 3922 GLN cc_start: 0.8553 (tm-30) cc_final: 0.8282 (tm-30) REVERT: E 3955 GLN cc_start: 0.8342 (tp40) cc_final: 0.8127 (tp40) REVERT: E 3989 HIS cc_start: 0.7610 (t70) cc_final: 0.6980 (t-90) REVERT: E 4008 LEU cc_start: 0.8648 (tp) cc_final: 0.8416 (tp) REVERT: E 4042 MET cc_start: 0.7391 (tmm) cc_final: 0.6926 (tmm) REVERT: E 4048 SER cc_start: 0.9315 (p) cc_final: 0.9104 (m) REVERT: E 4183 ARG cc_start: 0.6741 (mmt180) cc_final: 0.6049 (mmp80) REVERT: E 4806 PHE cc_start: 0.6371 (m-10) cc_final: 0.6098 (m-10) REVERT: E 4810 HIS cc_start: 0.8475 (m170) cc_final: 0.7619 (m170) REVERT: E 4877 MET cc_start: 0.8319 (tpt) cc_final: 0.7385 (tpp) REVERT: E 4936 ASP cc_start: 0.7857 (t0) cc_final: 0.7591 (t0) REVERT: E 5001 HIS cc_start: 0.7621 (m90) cc_final: 0.7374 (m170) REVERT: F 10 ILE cc_start: 0.8122 (mm) cc_final: 0.7922 (tp) REVERT: H 70 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7501 (tp30) REVERT: H 80 GLU cc_start: 0.7730 (mm-30) cc_final: 0.7333 (tm-30) REVERT: H 179 TYR cc_start: 0.6807 (m-10) cc_final: 0.6543 (m-10) REVERT: H 200 TRP cc_start: 0.7536 (m100) cc_final: 0.6931 (m-10) REVERT: H 257 ARG cc_start: 0.7431 (mtm110) cc_final: 0.7116 (mtm180) REVERT: H 269 TRP cc_start: 0.7549 (m100) cc_final: 0.6512 (m100) REVERT: H 340 LYS cc_start: 0.8214 (ttmt) cc_final: 0.7889 (mttp) REVERT: H 448 LEU cc_start: 0.9130 (mt) cc_final: 0.8892 (mm) REVERT: H 479 GLN cc_start: 0.6999 (tm-30) cc_final: 0.6649 (tm-30) REVERT: H 495 ASN cc_start: 0.8132 (t0) cc_final: 0.7635 (t0) REVERT: H 634 GLN cc_start: 0.8814 (mp10) cc_final: 0.7912 (mt0) REVERT: H 665 GLU cc_start: 0.5844 (mt-10) cc_final: 0.5501 (mt-10) REVERT: H 686 TRP cc_start: 0.8413 (m100) cc_final: 0.8002 (m100) REVERT: H 690 GLU cc_start: 0.6508 (pp20) cc_final: 0.6121 (pp20) REVERT: H 832 GLU cc_start: 0.7698 (tp30) cc_final: 0.7489 (tp30) REVERT: H 1081 TYR cc_start: 0.7797 (m-10) cc_final: 0.7565 (m-80) REVERT: H 1089 TYR cc_start: 0.8576 (t80) cc_final: 0.7803 (t80) REVERT: H 1093 GLU cc_start: 0.7388 (tp30) cc_final: 0.7160 (tp30) REVERT: H 1100 MET cc_start: 0.7807 (mmt) cc_final: 0.7045 (mmt) REVERT: H 1158 ASN cc_start: 0.7225 (m-40) cc_final: 0.6992 (m-40) REVERT: H 1182 ILE cc_start: 0.7778 (tt) cc_final: 0.7467 (tt) REVERT: H 1579 MET cc_start: 0.7222 (ptp) cc_final: 0.6384 (mtm) REVERT: H 1612 PHE cc_start: 0.8365 (m-80) cc_final: 0.8148 (m-80) REVERT: H 1814 ARG cc_start: 0.7733 (ttp80) cc_final: 0.6692 (tpt-90) REVERT: H 1994 ARG cc_start: 0.8224 (mmt90) cc_final: 0.7259 (ppt170) REVERT: H 2007 ILE cc_start: 0.7067 (mm) cc_final: 0.6425 (mm) REVERT: H 2103 VAL cc_start: 0.9016 (p) cc_final: 0.8746 (p) REVERT: H 2124 LEU cc_start: 0.8982 (tp) cc_final: 0.8699 (tp) REVERT: H 2511 TYR cc_start: 0.7343 (m-80) cc_final: 0.6865 (m-10) REVERT: H 2609 MET cc_start: 0.8059 (tmm) cc_final: 0.7858 (tmm) REVERT: H 3446 TRP cc_start: 0.6506 (m100) cc_final: 0.6182 (m100) REVERT: H 3648 MET cc_start: 0.7499 (mtt) cc_final: 0.7088 (mmm) REVERT: H 3760 TYR cc_start: 0.8661 (t80) cc_final: 0.8197 (t80) REVERT: H 3827 ILE cc_start: 0.8840 (mm) cc_final: 0.8595 (mm) REVERT: H 3837 LEU cc_start: 0.7301 (tt) cc_final: 0.6977 (tt) REVERT: H 3846 ASN cc_start: 0.8297 (p0) cc_final: 0.8043 (p0) REVERT: H 3922 GLN cc_start: 0.8551 (tm-30) cc_final: 0.8284 (tm-30) REVERT: H 3955 GLN cc_start: 0.8345 (tp40) cc_final: 0.8127 (tp40) REVERT: H 3989 HIS cc_start: 0.7578 (t70) cc_final: 0.6914 (t-90) REVERT: H 4008 LEU cc_start: 0.8646 (tp) cc_final: 0.8413 (tp) REVERT: H 4042 MET cc_start: 0.7385 (tmm) cc_final: 0.6923 (tmm) REVERT: H 4048 SER cc_start: 0.9315 (p) cc_final: 0.9104 (m) REVERT: H 4183 ARG cc_start: 0.6736 (mmt180) cc_final: 0.6046 (mmp80) REVERT: H 4806 PHE cc_start: 0.6372 (m-10) cc_final: 0.6099 (m-10) REVERT: H 4810 HIS cc_start: 0.8473 (m170) cc_final: 0.7624 (m170) REVERT: H 4877 MET cc_start: 0.8303 (tpt) cc_final: 0.7367 (tpp) REVERT: H 4936 ASP cc_start: 0.7852 (t0) cc_final: 0.7584 (t0) REVERT: H 5001 HIS cc_start: 0.7624 (m90) cc_final: 0.7375 (m170) REVERT: I 10 ILE cc_start: 0.8122 (mm) cc_final: 0.7918 (tp) REVERT: J 68 LEU cc_start: 0.7740 (tp) cc_final: 0.7535 (tt) REVERT: K 70 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7502 (tp30) REVERT: K 80 GLU cc_start: 0.7728 (mm-30) cc_final: 0.7334 (tm-30) REVERT: K 179 TYR cc_start: 0.6805 (m-10) cc_final: 0.6549 (m-10) REVERT: K 200 TRP cc_start: 0.7532 (m100) cc_final: 0.6929 (m-10) REVERT: K 257 ARG cc_start: 0.7430 (mtm110) cc_final: 0.7130 (mtm180) REVERT: K 269 TRP cc_start: 0.7506 (m100) cc_final: 0.6480 (m100) REVERT: K 340 LYS cc_start: 0.8206 (ttmt) cc_final: 0.7889 (mttp) REVERT: K 448 LEU cc_start: 0.9132 (mt) cc_final: 0.8894 (mm) REVERT: K 479 GLN cc_start: 0.6996 (tm-30) cc_final: 0.6647 (tm-30) REVERT: K 495 ASN cc_start: 0.8132 (t0) cc_final: 0.7633 (t0) REVERT: K 634 GLN cc_start: 0.8812 (mp10) cc_final: 0.7909 (mt0) REVERT: K 665 GLU cc_start: 0.5845 (mt-10) cc_final: 0.5509 (mt-10) REVERT: K 686 TRP cc_start: 0.8412 (m100) cc_final: 0.8006 (m100) REVERT: K 690 GLU cc_start: 0.6514 (pp20) cc_final: 0.6121 (pp20) REVERT: K 832 GLU cc_start: 0.7700 (tp30) cc_final: 0.7498 (tp30) REVERT: K 1081 TYR cc_start: 0.7793 (m-10) cc_final: 0.7564 (m-80) REVERT: K 1089 TYR cc_start: 0.8573 (t80) cc_final: 0.7806 (t80) REVERT: K 1093 GLU cc_start: 0.7395 (tp30) cc_final: 0.7160 (tp30) REVERT: K 1100 MET cc_start: 0.7813 (mmt) cc_final: 0.7048 (mmt) REVERT: K 1158 ASN cc_start: 0.7228 (m-40) cc_final: 0.6991 (m-40) REVERT: K 1182 ILE cc_start: 0.7742 (tt) cc_final: 0.7424 (tt) REVERT: K 1579 MET cc_start: 0.7220 (ptp) cc_final: 0.6385 (mtm) REVERT: K 1994 ARG cc_start: 0.8226 (mmt90) cc_final: 0.7255 (ppt170) REVERT: K 2007 ILE cc_start: 0.7069 (mm) cc_final: 0.6423 (mm) REVERT: K 2103 VAL cc_start: 0.9018 (p) cc_final: 0.8750 (p) REVERT: K 2124 LEU cc_start: 0.8985 (tp) cc_final: 0.8699 (tp) REVERT: K 2511 TYR cc_start: 0.7344 (m-80) cc_final: 0.6866 (m-10) REVERT: K 2609 MET cc_start: 0.8055 (tmm) cc_final: 0.7853 (tmm) REVERT: K 3446 TRP cc_start: 0.6503 (m100) cc_final: 0.6179 (m100) REVERT: K 3648 MET cc_start: 0.7494 (mtt) cc_final: 0.7082 (mmm) REVERT: K 3760 TYR cc_start: 0.8655 (t80) cc_final: 0.8187 (t80) REVERT: K 3827 ILE cc_start: 0.8841 (mm) cc_final: 0.8595 (mm) REVERT: K 3837 LEU cc_start: 0.7300 (tt) cc_final: 0.6981 (tt) REVERT: K 3846 ASN cc_start: 0.8299 (p0) cc_final: 0.8040 (p0) REVERT: K 3922 GLN cc_start: 0.8548 (tm-30) cc_final: 0.8278 (tm-30) REVERT: K 3955 GLN cc_start: 0.8346 (tp40) cc_final: 0.8129 (tp40) REVERT: K 3989 HIS cc_start: 0.7612 (t70) cc_final: 0.6984 (t-90) REVERT: K 4008 LEU cc_start: 0.8644 (tp) cc_final: 0.8424 (tp) REVERT: K 4042 MET cc_start: 0.7388 (tmm) cc_final: 0.6924 (tmm) REVERT: K 4048 SER cc_start: 0.9312 (p) cc_final: 0.9102 (m) REVERT: K 4183 ARG cc_start: 0.6735 (mmt180) cc_final: 0.6044 (mmp80) REVERT: K 4806 PHE cc_start: 0.6368 (m-10) cc_final: 0.6096 (m-10) REVERT: K 4810 HIS cc_start: 0.8470 (m170) cc_final: 0.7615 (m170) REVERT: K 4877 MET cc_start: 0.8305 (tpt) cc_final: 0.7369 (tpp) REVERT: K 4936 ASP cc_start: 0.7858 (t0) cc_final: 0.7594 (t0) REVERT: K 5001 HIS cc_start: 0.7626 (m90) cc_final: 0.7373 (m170) REVERT: L 10 ILE cc_start: 0.8128 (mm) cc_final: 0.7921 (tp) outliers start: 0 outliers final: 0 residues processed: 2935 average time/residue: 0.8694 time to fit residues: 4526.0723 Evaluate side-chains 2256 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2256 time to evaluate : 8.610 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 1364 optimal weight: 3.9990 chunk 1224 optimal weight: 8.9990 chunk 679 optimal weight: 9.9990 chunk 418 optimal weight: 0.9990 chunk 826 optimal weight: 8.9990 chunk 654 optimal weight: 40.0000 chunk 1266 optimal weight: 0.9980 chunk 490 optimal weight: 8.9990 chunk 770 optimal weight: 0.0870 chunk 942 optimal weight: 8.9990 chunk 1467 optimal weight: 20.0000 overall best weight: 3.0164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 350 HIS B 399 GLN B 461 HIS B 639 ASN B 681 HIS B 838 HIS B1127 HIS B1133 HIS B1611 HIS ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3696 GLN B3776 GLN ** B3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3965 GLN B3989 HIS ** B4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4648 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B4985 ASN ** E 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 GLN E 461 HIS E 639 ASN E 681 HIS E 838 HIS E1127 HIS E1133 HIS E1611 HIS E1973 ASN ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2292 GLN E3696 GLN E3776 GLN ** E3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3965 GLN E3989 HIS ** E4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4648 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4834 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4981 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E4985 ASN ** H 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 399 GLN H 461 HIS H 639 ASN H 681 HIS H 838 HIS H1127 HIS H1133 HIS H1611 HIS ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3696 GLN H3766 HIS H3776 GLN ** H3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3965 GLN H3989 HIS ** H4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4648 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4981 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H4985 ASN ** K 23 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 399 GLN K 461 HIS K 639 ASN K 681 HIS K 838 HIS K1127 HIS K1133 HIS K1611 HIS ** K1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K2292 GLN K3696 GLN K3776 GLN ** K3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3965 GLN ** K4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4648 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4981 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K4985 ASN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7120 moved from start: 0.2709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.106 114504 Z= 0.387 Angle : 0.753 13.480 156456 Z= 0.391 Chirality : 0.044 0.210 18752 Planarity : 0.005 0.057 20312 Dihedral : 3.638 18.887 17024 Min Nonbonded Distance : 2.027 Molprobity Statistics. All-atom Clashscore : 10.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.13 % Favored : 96.87 % Rotamer: Outliers : 0.01 % Allowed : 2.73 % Favored : 97.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -1.86 (0.06), residues: 14516 helix: -0.85 (0.06), residues: 6668 sheet: -1.67 (0.13), residues: 1440 loop : -1.41 (0.07), residues: 6408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.003 TRP B 996 HIS 0.015 0.002 HIS E1127 PHE 0.047 0.003 PHE H1245 TYR 0.022 0.003 TYR E3931 ARG 0.011 0.001 ARG H 683 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2661 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2660 time to evaluate : 8.909 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: B 73 LEU cc_start: 0.9176 (pt) cc_final: 0.8944 (pt) REVERT: B 179 TYR cc_start: 0.7640 (m-10) cc_final: 0.6920 (m-10) REVERT: B 269 TRP cc_start: 0.7848 (m100) cc_final: 0.6409 (m100) REVERT: B 340 LYS cc_start: 0.8288 (ttmt) cc_final: 0.7933 (mttp) REVERT: B 347 PHE cc_start: 0.7681 (m-80) cc_final: 0.7251 (m-80) REVERT: B 474 ARG cc_start: 0.8664 (mtm180) cc_final: 0.8461 (mtm-85) REVERT: B 479 GLN cc_start: 0.7320 (tm-30) cc_final: 0.6991 (tp40) REVERT: B 495 ASN cc_start: 0.8445 (t0) cc_final: 0.7867 (t0) REVERT: B 634 GLN cc_start: 0.9155 (mp10) cc_final: 0.8139 (mt0) REVERT: B 686 TRP cc_start: 0.8595 (m100) cc_final: 0.8390 (m100) REVERT: B 690 GLU cc_start: 0.7028 (pp20) cc_final: 0.6442 (pp20) REVERT: B 831 ARG cc_start: 0.7503 (ttm110) cc_final: 0.7143 (ttp-110) REVERT: B 832 GLU cc_start: 0.7323 (tp30) cc_final: 0.7041 (tp30) REVERT: B 1089 TYR cc_start: 0.8355 (t80) cc_final: 0.7738 (t80) REVERT: B 1093 GLU cc_start: 0.7111 (tp30) cc_final: 0.6598 (tp30) REVERT: B 1152 MET cc_start: 0.8260 (mtm) cc_final: 0.7818 (mtm) REVERT: B 1681 VAL cc_start: 0.9150 (t) cc_final: 0.8932 (t) REVERT: B 1730 MET cc_start: 0.8520 (mmp) cc_final: 0.8170 (mmm) REVERT: B 1743 ARG cc_start: 0.8319 (mtp180) cc_final: 0.7617 (mtp85) REVERT: B 1811 LYS cc_start: 0.6721 (mmpt) cc_final: 0.6514 (mmtt) REVERT: B 1814 ARG cc_start: 0.8105 (ttp80) cc_final: 0.7834 (ptm160) REVERT: B 1815 MET cc_start: 0.8674 (ttp) cc_final: 0.8440 (mtp) REVERT: B 1861 LYS cc_start: 0.7075 (mmtp) cc_final: 0.6847 (mttp) REVERT: B 2000 ARG cc_start: 0.7582 (mtm-85) cc_final: 0.7281 (mtm-85) REVERT: B 2117 LEU cc_start: 0.9157 (tp) cc_final: 0.8939 (tp) REVERT: B 2143 TYR cc_start: 0.8615 (t80) cc_final: 0.8370 (t80) REVERT: B 2209 MET cc_start: 0.8664 (mtp) cc_final: 0.8426 (mtp) REVERT: B 2338 PHE cc_start: 0.8661 (m-10) cc_final: 0.8285 (m-80) REVERT: B 2359 ILE cc_start: 0.5850 (pt) cc_final: 0.5489 (pt) REVERT: B 2511 TYR cc_start: 0.7466 (m-80) cc_final: 0.6946 (m-10) REVERT: B 2531 MET cc_start: 0.6812 (tpp) cc_final: 0.6191 (tpt) REVERT: B 2609 MET cc_start: 0.8164 (tmm) cc_final: 0.7941 (tmm) REVERT: B 3626 ARG cc_start: 0.6843 (ptm-80) cc_final: 0.6182 (tpt-90) REVERT: B 3648 MET cc_start: 0.8148 (mtt) cc_final: 0.7511 (mmm) REVERT: B 3658 ILE cc_start: 0.8554 (mm) cc_final: 0.8294 (mm) REVERT: B 3696 GLN cc_start: 0.8240 (mt0) cc_final: 0.7979 (mm-40) REVERT: B 3760 TYR cc_start: 0.8676 (t80) cc_final: 0.8368 (t80) REVERT: B 3777 MET cc_start: 0.8550 (tpp) cc_final: 0.8322 (tpt) REVERT: B 3827 ILE cc_start: 0.9168 (mm) cc_final: 0.8907 (mm) REVERT: B 3831 MET cc_start: 0.7575 (mmt) cc_final: 0.6822 (mmm) REVERT: B 3909 ASN cc_start: 0.8642 (t0) cc_final: 0.8296 (t0) REVERT: B 3922 GLN cc_start: 0.8776 (tm-30) cc_final: 0.8452 (tm-30) REVERT: B 3950 MET cc_start: 0.8701 (mmt) cc_final: 0.8255 (mmt) REVERT: B 3996 MET cc_start: 0.8089 (mtt) cc_final: 0.7829 (mtt) REVERT: B 4042 MET cc_start: 0.7327 (tmm) cc_final: 0.6924 (tmm) REVERT: B 4059 MET cc_start: 0.7393 (mpp) cc_final: 0.6759 (mmm) REVERT: B 4179 MET cc_start: 0.8435 (ttp) cc_final: 0.8152 (ttp) REVERT: B 4183 ARG cc_start: 0.6733 (mmt180) cc_final: 0.6188 (mmp80) REVERT: B 4578 TYR cc_start: 0.7754 (m-10) cc_final: 0.7498 (m-10) REVERT: B 4705 ASN cc_start: 0.7796 (t0) cc_final: 0.7514 (p0) REVERT: B 4810 HIS cc_start: 0.8612 (m170) cc_final: 0.7672 (m170) REVERT: B 4877 MET cc_start: 0.8570 (tpt) cc_final: 0.7715 (tpp) REVERT: B 4936 ASP cc_start: 0.8196 (t0) cc_final: 0.7927 (t0) REVERT: B 5011 MET cc_start: 0.7914 (mtp) cc_final: 0.7602 (mtm) REVERT: E 73 LEU cc_start: 0.9178 (pt) cc_final: 0.8947 (pt) REVERT: E 179 TYR cc_start: 0.7631 (m-10) cc_final: 0.6916 (m-10) REVERT: E 269 TRP cc_start: 0.7851 (m100) cc_final: 0.6409 (m100) REVERT: E 340 LYS cc_start: 0.8285 (ttmt) cc_final: 0.7932 (mttp) REVERT: E 347 PHE cc_start: 0.7681 (m-80) cc_final: 0.7250 (m-80) REVERT: E 479 GLN cc_start: 0.7324 (tm-30) cc_final: 0.6991 (tp40) REVERT: E 495 ASN cc_start: 0.8443 (t0) cc_final: 0.7867 (t0) REVERT: E 634 GLN cc_start: 0.9156 (mp10) cc_final: 0.8138 (mt0) REVERT: E 686 TRP cc_start: 0.8600 (m100) cc_final: 0.8391 (m100) REVERT: E 690 GLU cc_start: 0.7027 (pp20) cc_final: 0.6439 (pp20) REVERT: E 831 ARG cc_start: 0.7506 (ttm110) cc_final: 0.7140 (ttp-110) REVERT: E 832 GLU cc_start: 0.7323 (tp30) cc_final: 0.7040 (tp30) REVERT: E 1089 TYR cc_start: 0.8355 (t80) cc_final: 0.7743 (t80) REVERT: E 1093 GLU cc_start: 0.7118 (tp30) cc_final: 0.6606 (tp30) REVERT: E 1152 MET cc_start: 0.8257 (mtm) cc_final: 0.7815 (mtm) REVERT: E 1681 VAL cc_start: 0.9146 (t) cc_final: 0.8943 (t) REVERT: E 1730 MET cc_start: 0.8521 (mmp) cc_final: 0.8170 (mmm) REVERT: E 1743 ARG cc_start: 0.8312 (mtp180) cc_final: 0.7608 (mtp85) REVERT: E 1811 LYS cc_start: 0.6723 (mmpt) cc_final: 0.6518 (mmtt) REVERT: E 1814 ARG cc_start: 0.8105 (ttp80) cc_final: 0.7836 (ptm160) REVERT: E 1815 MET cc_start: 0.8676 (ttp) cc_final: 0.8443 (mtp) REVERT: E 1861 LYS cc_start: 0.7078 (mmtp) cc_final: 0.6849 (mttp) REVERT: E 2000 ARG cc_start: 0.7577 (mtm-85) cc_final: 0.7276 (mtm-85) REVERT: E 2117 LEU cc_start: 0.9159 (tp) cc_final: 0.8938 (tp) REVERT: E 2143 TYR cc_start: 0.8620 (t80) cc_final: 0.8373 (t80) REVERT: E 2209 MET cc_start: 0.8663 (mtp) cc_final: 0.8426 (mtp) REVERT: E 2338 PHE cc_start: 0.8679 (m-10) cc_final: 0.8308 (m-80) REVERT: E 2359 ILE cc_start: 0.5846 (pt) cc_final: 0.5489 (pt) REVERT: E 2511 TYR cc_start: 0.7463 (m-80) cc_final: 0.6934 (m-10) REVERT: E 2609 MET cc_start: 0.8174 (tmm) cc_final: 0.7944 (tmm) REVERT: E 3626 ARG cc_start: 0.6859 (ptm-80) cc_final: 0.6186 (tpt-90) REVERT: E 3648 MET cc_start: 0.8151 (mtt) cc_final: 0.7515 (mmm) REVERT: E 3658 ILE cc_start: 0.8552 (mm) cc_final: 0.8287 (mm) REVERT: E 3696 GLN cc_start: 0.8239 (mt0) cc_final: 0.7976 (mm-40) REVERT: E 3760 TYR cc_start: 0.8722 (t80) cc_final: 0.8423 (t80) REVERT: E 3777 MET cc_start: 0.8547 (tpp) cc_final: 0.8314 (tpt) REVERT: E 3827 ILE cc_start: 0.9175 (mm) cc_final: 0.8923 (mm) REVERT: E 3831 MET cc_start: 0.7673 (mmt) cc_final: 0.6933 (mmm) REVERT: E 3909 ASN cc_start: 0.8642 (t0) cc_final: 0.8295 (t0) REVERT: E 3922 GLN cc_start: 0.8778 (tm-30) cc_final: 0.8433 (tm-30) REVERT: E 3950 MET cc_start: 0.8704 (mmt) cc_final: 0.8258 (mmt) REVERT: E 3996 MET cc_start: 0.8086 (mtt) cc_final: 0.7824 (mtt) REVERT: E 4042 MET cc_start: 0.7323 (tmm) cc_final: 0.6921 (tmm) REVERT: E 4059 MET cc_start: 0.7392 (mpp) cc_final: 0.6758 (mmm) REVERT: E 4179 MET cc_start: 0.8430 (ttp) cc_final: 0.8144 (ttp) REVERT: E 4183 ARG cc_start: 0.6729 (mmt180) cc_final: 0.6183 (mmp80) REVERT: E 4578 TYR cc_start: 0.7751 (m-10) cc_final: 0.7492 (m-10) REVERT: E 4705 ASN cc_start: 0.7802 (t0) cc_final: 0.7516 (p0) REVERT: E 4810 HIS cc_start: 0.8614 (m170) cc_final: 0.7673 (m170) REVERT: E 4877 MET cc_start: 0.8569 (tpt) cc_final: 0.7716 (tpp) REVERT: E 4936 ASP cc_start: 0.8206 (t0) cc_final: 0.7933 (t0) REVERT: E 5011 MET cc_start: 0.7908 (mtp) cc_final: 0.7596 (mtm) REVERT: H 73 LEU cc_start: 0.9178 (pt) cc_final: 0.8944 (pt) REVERT: H 179 TYR cc_start: 0.7635 (m-10) cc_final: 0.6925 (m-10) REVERT: H 269 TRP cc_start: 0.7855 (m100) cc_final: 0.6407 (m100) REVERT: H 340 LYS cc_start: 0.8282 (ttmt) cc_final: 0.7927 (mttp) REVERT: H 347 PHE cc_start: 0.7686 (m-80) cc_final: 0.7254 (m-80) REVERT: H 474 ARG cc_start: 0.8661 (mtm180) cc_final: 0.8460 (mtm-85) REVERT: H 479 GLN cc_start: 0.7326 (tm-30) cc_final: 0.6995 (tp40) REVERT: H 495 ASN cc_start: 0.8446 (t0) cc_final: 0.7867 (t0) REVERT: H 634 GLN cc_start: 0.9158 (mp10) cc_final: 0.8137 (mt0) REVERT: H 686 TRP cc_start: 0.8598 (m100) cc_final: 0.8391 (m100) REVERT: H 690 GLU cc_start: 0.7021 (pp20) cc_final: 0.6435 (pp20) REVERT: H 831 ARG cc_start: 0.7642 (ttm110) cc_final: 0.7073 (ttp-110) REVERT: H 832 GLU cc_start: 0.7330 (tp30) cc_final: 0.7054 (tp30) REVERT: H 1089 TYR cc_start: 0.8356 (t80) cc_final: 0.7745 (t80) REVERT: H 1093 GLU cc_start: 0.7126 (tp30) cc_final: 0.6601 (tp30) REVERT: H 1152 MET cc_start: 0.8253 (mtm) cc_final: 0.7814 (mtm) REVERT: H 1612 PHE cc_start: 0.8490 (m-80) cc_final: 0.7975 (m-80) REVERT: H 1681 VAL cc_start: 0.9150 (t) cc_final: 0.8935 (t) REVERT: H 1730 MET cc_start: 0.8517 (mmp) cc_final: 0.8167 (mmm) REVERT: H 1743 ARG cc_start: 0.8312 (mtp180) cc_final: 0.7603 (mtp85) REVERT: H 1811 LYS cc_start: 0.6717 (mmpt) cc_final: 0.6511 (mmtt) REVERT: H 1814 ARG cc_start: 0.8106 (ttp80) cc_final: 0.7834 (ptm160) REVERT: H 1815 MET cc_start: 0.8676 (ttp) cc_final: 0.8445 (mtp) REVERT: H 1861 LYS cc_start: 0.7072 (mmtp) cc_final: 0.6860 (mttp) REVERT: H 2000 ARG cc_start: 0.7586 (mtm-85) cc_final: 0.7289 (mtm-85) REVERT: H 2117 LEU cc_start: 0.9160 (tp) cc_final: 0.8943 (tp) REVERT: H 2143 TYR cc_start: 0.8614 (t80) cc_final: 0.8367 (t80) REVERT: H 2209 MET cc_start: 0.8663 (mtp) cc_final: 0.8423 (mtp) REVERT: H 2338 PHE cc_start: 0.8661 (m-10) cc_final: 0.8281 (m-80) REVERT: H 2359 ILE cc_start: 0.5853 (pt) cc_final: 0.5500 (pt) REVERT: H 2511 TYR cc_start: 0.7459 (m-80) cc_final: 0.6935 (m-10) REVERT: H 2531 MET cc_start: 0.6801 (tpp) cc_final: 0.6186 (tpt) REVERT: H 2609 MET cc_start: 0.8166 (tmm) cc_final: 0.7946 (tmm) REVERT: H 3626 ARG cc_start: 0.6848 (ptm-80) cc_final: 0.6189 (tpt-90) REVERT: H 3648 MET cc_start: 0.8147 (mtt) cc_final: 0.7513 (mmm) REVERT: H 3658 ILE cc_start: 0.8556 (mm) cc_final: 0.8294 (mm) REVERT: H 3696 GLN cc_start: 0.8240 (mt0) cc_final: 0.7981 (mm-40) REVERT: H 3760 TYR cc_start: 0.8720 (t80) cc_final: 0.8426 (t80) REVERT: H 3777 MET cc_start: 0.8551 (tpp) cc_final: 0.8314 (tpt) REVERT: H 3827 ILE cc_start: 0.9169 (mm) cc_final: 0.8909 (mm) REVERT: H 3831 MET cc_start: 0.7582 (mmt) cc_final: 0.6821 (mmm) REVERT: H 3909 ASN cc_start: 0.8637 (t0) cc_final: 0.8296 (t0) REVERT: H 3922 GLN cc_start: 0.8779 (tm-30) cc_final: 0.8433 (tm-30) REVERT: H 3950 MET cc_start: 0.8699 (mmt) cc_final: 0.8257 (mmt) REVERT: H 3996 MET cc_start: 0.8086 (mtt) cc_final: 0.7824 (mtt) REVERT: H 4042 MET cc_start: 0.7323 (tmm) cc_final: 0.6919 (tmm) REVERT: H 4059 MET cc_start: 0.7393 (mpp) cc_final: 0.6756 (mmm) REVERT: H 4179 MET cc_start: 0.8434 (ttp) cc_final: 0.8147 (ttp) REVERT: H 4183 ARG cc_start: 0.6732 (mmt180) cc_final: 0.6185 (mmp80) REVERT: H 4578 TYR cc_start: 0.7753 (m-10) cc_final: 0.7499 (m-10) REVERT: H 4705 ASN cc_start: 0.7799 (t0) cc_final: 0.7514 (p0) REVERT: H 4810 HIS cc_start: 0.8613 (m170) cc_final: 0.7669 (m170) REVERT: H 4877 MET cc_start: 0.8564 (tpt) cc_final: 0.7709 (tpp) REVERT: H 4936 ASP cc_start: 0.8201 (t0) cc_final: 0.7931 (t0) REVERT: H 5011 MET cc_start: 0.7914 (mtp) cc_final: 0.7600 (mtm) REVERT: K 73 LEU cc_start: 0.9178 (pt) cc_final: 0.8946 (pt) REVERT: K 179 TYR cc_start: 0.7639 (m-10) cc_final: 0.6920 (m-10) REVERT: K 269 TRP cc_start: 0.7854 (m100) cc_final: 0.6413 (m100) REVERT: K 340 LYS cc_start: 0.8281 (ttmt) cc_final: 0.7931 (mttp) REVERT: K 347 PHE cc_start: 0.7683 (m-80) cc_final: 0.7254 (m-80) REVERT: K 479 GLN cc_start: 0.7324 (tm-30) cc_final: 0.6990 (tp40) REVERT: K 495 ASN cc_start: 0.8448 (t0) cc_final: 0.7868 (t0) REVERT: K 634 GLN cc_start: 0.9157 (mp10) cc_final: 0.8137 (mt0) REVERT: K 686 TRP cc_start: 0.8598 (m100) cc_final: 0.8394 (m100) REVERT: K 690 GLU cc_start: 0.7029 (pp20) cc_final: 0.6442 (pp20) REVERT: K 831 ARG cc_start: 0.7503 (ttm110) cc_final: 0.7140 (ttp-110) REVERT: K 832 GLU cc_start: 0.7323 (tp30) cc_final: 0.7043 (tp30) REVERT: K 1089 TYR cc_start: 0.8352 (t80) cc_final: 0.7743 (t80) REVERT: K 1093 GLU cc_start: 0.7103 (tp30) cc_final: 0.6591 (tp30) REVERT: K 1152 MET cc_start: 0.8257 (mtm) cc_final: 0.7810 (mtm) REVERT: K 1681 VAL cc_start: 0.9147 (t) cc_final: 0.8939 (t) REVERT: K 1730 MET cc_start: 0.8518 (mmp) cc_final: 0.8168 (mmm) REVERT: K 1743 ARG cc_start: 0.8311 (mtp180) cc_final: 0.7608 (mtp85) REVERT: K 1811 LYS cc_start: 0.6719 (mmpt) cc_final: 0.6511 (mmtt) REVERT: K 1814 ARG cc_start: 0.8101 (ttp80) cc_final: 0.7831 (ptm160) REVERT: K 1815 MET cc_start: 0.8673 (ttp) cc_final: 0.8437 (mtp) REVERT: K 1861 LYS cc_start: 0.7071 (mmtp) cc_final: 0.6858 (mttp) REVERT: K 2000 ARG cc_start: 0.7585 (mtm-85) cc_final: 0.7289 (mtm-85) REVERT: K 2117 LEU cc_start: 0.9159 (tp) cc_final: 0.8938 (tp) REVERT: K 2143 TYR cc_start: 0.8620 (t80) cc_final: 0.8376 (t80) REVERT: K 2209 MET cc_start: 0.8658 (mtp) cc_final: 0.8419 (mtp) REVERT: K 2338 PHE cc_start: 0.8688 (m-10) cc_final: 0.8315 (m-80) REVERT: K 2359 ILE cc_start: 0.5845 (pt) cc_final: 0.5492 (pt) REVERT: K 2511 TYR cc_start: 0.7465 (m-80) cc_final: 0.6946 (m-10) REVERT: K 2531 MET cc_start: 0.6803 (tpp) cc_final: 0.6186 (tpt) REVERT: K 2609 MET cc_start: 0.8167 (tmm) cc_final: 0.7946 (tmm) REVERT: K 3626 ARG cc_start: 0.6863 (ptm-80) cc_final: 0.6189 (tpt-90) REVERT: K 3648 MET cc_start: 0.8151 (mtt) cc_final: 0.7512 (mmm) REVERT: K 3696 GLN cc_start: 0.8234 (mt0) cc_final: 0.7975 (mm-40) REVERT: K 3760 TYR cc_start: 0.8677 (t80) cc_final: 0.8369 (t80) REVERT: K 3777 MET cc_start: 0.8550 (tpp) cc_final: 0.8314 (tpt) REVERT: K 3827 ILE cc_start: 0.9168 (mm) cc_final: 0.8909 (mm) REVERT: K 3831 MET cc_start: 0.7578 (mmt) cc_final: 0.6825 (mmm) REVERT: K 3909 ASN cc_start: 0.8643 (t0) cc_final: 0.8294 (t0) REVERT: K 3922 GLN cc_start: 0.8783 (tm-30) cc_final: 0.8431 (tm-30) REVERT: K 3950 MET cc_start: 0.8699 (mmt) cc_final: 0.8259 (mmt) REVERT: K 3996 MET cc_start: 0.8042 (mtt) cc_final: 0.7751 (mtt) REVERT: K 4042 MET cc_start: 0.7323 (tmm) cc_final: 0.6918 (tmm) REVERT: K 4059 MET cc_start: 0.7400 (mpp) cc_final: 0.6766 (mmm) REVERT: K 4179 MET cc_start: 0.8437 (ttp) cc_final: 0.8153 (ttp) REVERT: K 4183 ARG cc_start: 0.6736 (mmt180) cc_final: 0.6187 (mmp80) REVERT: K 4578 TYR cc_start: 0.7754 (m-10) cc_final: 0.7500 (m-10) REVERT: K 4705 ASN cc_start: 0.7797 (t0) cc_final: 0.7512 (p0) REVERT: K 4810 HIS cc_start: 0.8611 (m170) cc_final: 0.7669 (m170) REVERT: K 4877 MET cc_start: 0.8567 (tpt) cc_final: 0.7710 (tpp) REVERT: K 4936 ASP cc_start: 0.8206 (t0) cc_final: 0.7932 (t0) REVERT: K 5011 MET cc_start: 0.7915 (mtp) cc_final: 0.7599 (mtm) outliers start: 1 outliers final: 0 residues processed: 2661 average time/residue: 0.8886 time to fit residues: 4253.3152 Evaluate side-chains 2218 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2218 time to evaluate : 8.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 815 optimal weight: 0.7980 chunk 455 optimal weight: 0.7980 chunk 1221 optimal weight: 1.9990 chunk 999 optimal weight: 0.0970 chunk 404 optimal weight: 7.9990 chunk 1470 optimal weight: 20.0000 chunk 1588 optimal weight: 0.9980 chunk 1309 optimal weight: 50.0000 chunk 1457 optimal weight: 40.0000 chunk 501 optimal weight: 50.0000 chunk 1179 optimal weight: 7.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN B 399 GLN ** B 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 647 ASN B 725 HIS B1144 GLN B1661 GLN ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1761 HIS B1776 HIS B2128 GLN ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3761 GLN B3766 HIS ** B3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B3884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3895 GLN ** B3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4029 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4572 ASN B4648 HIS D 94 ASN E 399 GLN ** E 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 647 ASN E 725 HIS E1144 GLN E1661 GLN ** E1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1761 HIS E1776 HIS E2128 GLN ** E2162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3761 GLN E3766 HIS ** E3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3884 GLN E3895 GLN ** E3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4029 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4572 ASN E4648 HIS H 399 GLN ** H 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 647 ASN H 725 HIS H1144 GLN H1661 GLN ** H1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H1776 HIS H2128 GLN ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3761 GLN H3766 HIS ** H3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3884 GLN H3895 GLN ** H3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4029 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H4572 ASN H4648 HIS J 94 ASN K 23 GLN K 399 GLN ** K 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 647 ASN K 725 HIS K1144 GLN K1661 GLN ** K1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K1761 HIS K1776 HIS K2128 GLN ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3761 GLN K3766 HIS ** K3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3884 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3895 GLN ** K3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3989 HIS ** K4029 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K4572 ASN K4648 HIS Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7029 moved from start: 0.2852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 114504 Z= 0.174 Angle : 0.518 9.743 156456 Z= 0.260 Chirality : 0.038 0.212 18752 Planarity : 0.004 0.053 20312 Dihedral : 3.146 18.891 17024 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 0.12 % Allowed : 2.01 % Favored : 97.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.92 (0.07), residues: 14516 helix: 0.15 (0.06), residues: 6700 sheet: -1.28 (0.13), residues: 1400 loop : -1.19 (0.07), residues: 6416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP B1143 HIS 0.008 0.001 HIS H 113 PHE 0.044 0.002 PHE I 69 TYR 0.017 0.001 TYR H3721 ARG 0.005 0.000 ARG B 645 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2538 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 2527 time to evaluate : 8.730 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: B 134 ASP cc_start: 0.6369 (m-30) cc_final: 0.6059 (m-30) REVERT: B 269 TRP cc_start: 0.7713 (m100) cc_final: 0.6492 (m100) REVERT: B 340 LYS cc_start: 0.8224 (ttmt) cc_final: 0.7862 (mttp) REVERT: B 347 PHE cc_start: 0.7636 (m-80) cc_final: 0.7238 (m-80) REVERT: B 634 GLN cc_start: 0.9102 (mp10) cc_final: 0.8007 (mt0) REVERT: B 686 TRP cc_start: 0.8496 (m100) cc_final: 0.7769 (m100) REVERT: B 690 GLU cc_start: 0.6995 (pp20) cc_final: 0.6455 (pp20) REVERT: B 831 ARG cc_start: 0.7435 (ttm110) cc_final: 0.7062 (ttp-110) REVERT: B 1089 TYR cc_start: 0.8429 (t80) cc_final: 0.7899 (t80) REVERT: B 1093 GLU cc_start: 0.6817 (tp30) cc_final: 0.6329 (tm-30) REVERT: B 1152 MET cc_start: 0.8404 (mtm) cc_final: 0.8084 (mtm) REVERT: B 1158 ASN cc_start: 0.7749 (m-40) cc_final: 0.7510 (m-40) REVERT: B 1579 MET cc_start: 0.7818 (ptp) cc_final: 0.6884 (mtm) REVERT: B 1743 ARG cc_start: 0.8051 (mtp180) cc_final: 0.7539 (mtp85) REVERT: B 1838 GLN cc_start: 0.8951 (tt0) cc_final: 0.8164 (tp40) REVERT: B 2007 ILE cc_start: 0.6908 (mm) cc_final: 0.6334 (mm) REVERT: B 2204 MET cc_start: 0.6527 (tpp) cc_final: 0.6320 (tpp) REVERT: B 2209 MET cc_start: 0.8512 (mtp) cc_final: 0.8214 (mtp) REVERT: B 2338 PHE cc_start: 0.8700 (m-10) cc_final: 0.8258 (m-80) REVERT: B 2511 TYR cc_start: 0.7275 (m-80) cc_final: 0.6622 (m-10) REVERT: B 2531 MET cc_start: 0.6826 (tpp) cc_final: 0.6117 (tpt) REVERT: B 3626 ARG cc_start: 0.7544 (ttt-90) cc_final: 0.7283 (tpt170) REVERT: B 3648 MET cc_start: 0.7941 (mtt) cc_final: 0.7534 (mmt) REVERT: B 3658 ILE cc_start: 0.8489 (mm) cc_final: 0.8175 (mm) REVERT: B 3760 TYR cc_start: 0.8665 (t80) cc_final: 0.8387 (t80) REVERT: B 3827 ILE cc_start: 0.9138 (mm) cc_final: 0.8858 (mm) REVERT: B 3831 MET cc_start: 0.7211 (mmt) cc_final: 0.6899 (mmt) REVERT: B 3846 ASN cc_start: 0.8652 (p0) cc_final: 0.8449 (p0) REVERT: B 3922 GLN cc_start: 0.8688 (tm-30) cc_final: 0.8269 (tm-30) REVERT: B 3950 MET cc_start: 0.8497 (mmt) cc_final: 0.8055 (mmt) REVERT: B 3996 MET cc_start: 0.7925 (mtt) cc_final: 0.7589 (mtt) REVERT: B 4042 MET cc_start: 0.7261 (tmm) cc_final: 0.7027 (tmm) REVERT: B 4059 MET cc_start: 0.7071 (mpp) cc_final: 0.6720 (mmm) REVERT: B 4179 MET cc_start: 0.8090 (ttp) cc_final: 0.7856 (ttp) REVERT: B 4183 ARG cc_start: 0.6743 (mmt180) cc_final: 0.6268 (mmp80) REVERT: B 4674 GLU cc_start: 0.7461 (pt0) cc_final: 0.6797 (mm-30) REVERT: B 4705 ASN cc_start: 0.7716 (t0) cc_final: 0.7469 (p0) REVERT: B 4877 MET cc_start: 0.8438 (tpt) cc_final: 0.7671 (tpp) REVERT: B 4936 ASP cc_start: 0.8062 (t0) cc_final: 0.7776 (t0) REVERT: B 5011 MET cc_start: 0.7942 (mtp) cc_final: 0.7528 (mtm) REVERT: E 134 ASP cc_start: 0.6370 (m-30) cc_final: 0.6056 (m-30) REVERT: E 269 TRP cc_start: 0.7716 (m100) cc_final: 0.6491 (m100) REVERT: E 340 LYS cc_start: 0.8222 (ttmt) cc_final: 0.7860 (mttp) REVERT: E 347 PHE cc_start: 0.7636 (m-80) cc_final: 0.7237 (m-80) REVERT: E 474 ARG cc_start: 0.8563 (mtm-85) cc_final: 0.8258 (mtm-85) REVERT: E 495 ASN cc_start: 0.8375 (t0) cc_final: 0.7906 (t0) REVERT: E 634 GLN cc_start: 0.9105 (mp10) cc_final: 0.8006 (mt0) REVERT: E 686 TRP cc_start: 0.8496 (m100) cc_final: 0.7762 (m100) REVERT: E 690 GLU cc_start: 0.6994 (pp20) cc_final: 0.6466 (pp20) REVERT: E 831 ARG cc_start: 0.7442 (ttm110) cc_final: 0.7066 (ttp-110) REVERT: E 1089 TYR cc_start: 0.8432 (t80) cc_final: 0.7902 (t80) REVERT: E 1093 GLU cc_start: 0.6827 (tp30) cc_final: 0.6337 (tm-30) REVERT: E 1152 MET cc_start: 0.8404 (mtm) cc_final: 0.8082 (mtm) REVERT: E 1158 ASN cc_start: 0.7755 (m-40) cc_final: 0.7520 (m-40) REVERT: E 1579 MET cc_start: 0.7810 (ptp) cc_final: 0.6887 (mtm) REVERT: E 1743 ARG cc_start: 0.8042 (mtp180) cc_final: 0.7539 (mtp85) REVERT: E 1811 LYS cc_start: 0.6734 (mmpt) cc_final: 0.6490 (mmtt) REVERT: E 1838 GLN cc_start: 0.8953 (tt0) cc_final: 0.8148 (tp40) REVERT: E 2007 ILE cc_start: 0.6935 (mm) cc_final: 0.6346 (mm) REVERT: E 2117 LEU cc_start: 0.9178 (tp) cc_final: 0.8976 (tp) REVERT: E 2199 MET cc_start: 0.8876 (mmp) cc_final: 0.8373 (mmp) REVERT: E 2204 MET cc_start: 0.6509 (tpp) cc_final: 0.5913 (tpp) REVERT: E 2209 MET cc_start: 0.8514 (mtp) cc_final: 0.8213 (mtp) REVERT: E 2338 PHE cc_start: 0.8704 (m-10) cc_final: 0.8175 (m-10) REVERT: E 2511 TYR cc_start: 0.7277 (m-80) cc_final: 0.6624 (m-10) REVERT: E 2531 MET cc_start: 0.7134 (tpp) cc_final: 0.6685 (tpt) REVERT: E 3626 ARG cc_start: 0.7515 (ttt-90) cc_final: 0.7286 (tpt170) REVERT: E 3648 MET cc_start: 0.7907 (mtt) cc_final: 0.7534 (mmt) REVERT: E 3658 ILE cc_start: 0.8471 (mm) cc_final: 0.8155 (mm) REVERT: E 3760 TYR cc_start: 0.8670 (t80) cc_final: 0.8391 (t80) REVERT: E 3827 ILE cc_start: 0.9137 (mm) cc_final: 0.8885 (mm) REVERT: E 3831 MET cc_start: 0.7314 (mmt) cc_final: 0.6867 (mmt) REVERT: E 3846 ASN cc_start: 0.8656 (p0) cc_final: 0.8445 (p0) REVERT: E 3922 GLN cc_start: 0.8689 (tm-30) cc_final: 0.8276 (tm-30) REVERT: E 3950 MET cc_start: 0.8496 (mmt) cc_final: 0.8060 (mmt) REVERT: E 3996 MET cc_start: 0.7920 (mtt) cc_final: 0.7586 (mtt) REVERT: E 4059 MET cc_start: 0.7071 (mpp) cc_final: 0.6720 (mmm) REVERT: E 4179 MET cc_start: 0.8091 (ttp) cc_final: 0.7856 (ttp) REVERT: E 4183 ARG cc_start: 0.6777 (mmt180) cc_final: 0.6288 (mmp80) REVERT: E 4674 GLU cc_start: 0.7457 (pt0) cc_final: 0.6795 (mm-30) REVERT: E 4705 ASN cc_start: 0.7726 (t0) cc_final: 0.7474 (p0) REVERT: E 4877 MET cc_start: 0.8434 (tpt) cc_final: 0.7668 (tpp) REVERT: E 4936 ASP cc_start: 0.8063 (t0) cc_final: 0.7778 (t0) REVERT: E 5011 MET cc_start: 0.7939 (mtp) cc_final: 0.7523 (mtm) REVERT: H 134 ASP cc_start: 0.6357 (m-30) cc_final: 0.6051 (m-30) REVERT: H 269 TRP cc_start: 0.7718 (m100) cc_final: 0.6491 (m100) REVERT: H 340 LYS cc_start: 0.8225 (ttmt) cc_final: 0.7861 (mttp) REVERT: H 347 PHE cc_start: 0.7646 (m-80) cc_final: 0.7248 (m-80) REVERT: H 495 ASN cc_start: 0.8364 (t0) cc_final: 0.7903 (t0) REVERT: H 634 GLN cc_start: 0.9106 (mp10) cc_final: 0.8010 (mt0) REVERT: H 686 TRP cc_start: 0.8501 (m100) cc_final: 0.7763 (m100) REVERT: H 690 GLU cc_start: 0.6993 (pp20) cc_final: 0.6453 (pp20) REVERT: H 831 ARG cc_start: 0.7665 (ttm110) cc_final: 0.7097 (ttp-110) REVERT: H 1089 TYR cc_start: 0.8431 (t80) cc_final: 0.7902 (t80) REVERT: H 1093 GLU cc_start: 0.6851 (tp30) cc_final: 0.6362 (tm-30) REVERT: H 1152 MET cc_start: 0.8400 (mtm) cc_final: 0.8077 (mtm) REVERT: H 1158 ASN cc_start: 0.7657 (m-40) cc_final: 0.7419 (m-40) REVERT: H 1579 MET cc_start: 0.7809 (ptp) cc_final: 0.6881 (mtm) REVERT: H 1743 ARG cc_start: 0.8045 (mtp180) cc_final: 0.7539 (mtp85) REVERT: H 1811 LYS cc_start: 0.6728 (mmpt) cc_final: 0.6484 (mmtt) REVERT: H 1838 GLN cc_start: 0.8948 (tt0) cc_final: 0.8143 (tp40) REVERT: H 2007 ILE cc_start: 0.6894 (mm) cc_final: 0.6324 (mm) REVERT: H 2204 MET cc_start: 0.6525 (tpp) cc_final: 0.6317 (tpp) REVERT: H 2209 MET cc_start: 0.8507 (mtp) cc_final: 0.8214 (mtp) REVERT: H 2338 PHE cc_start: 0.8698 (m-10) cc_final: 0.8254 (m-80) REVERT: H 2511 TYR cc_start: 0.7273 (m-80) cc_final: 0.6618 (m-10) REVERT: H 2531 MET cc_start: 0.6820 (tpp) cc_final: 0.6107 (tpt) REVERT: H 3626 ARG cc_start: 0.7556 (ttt-90) cc_final: 0.7288 (tpt170) REVERT: H 3648 MET cc_start: 0.7934 (mtt) cc_final: 0.7535 (mmt) REVERT: H 3658 ILE cc_start: 0.8467 (mm) cc_final: 0.8155 (mm) REVERT: H 3760 TYR cc_start: 0.8670 (t80) cc_final: 0.8386 (t80) REVERT: H 3827 ILE cc_start: 0.9136 (mm) cc_final: 0.8863 (mm) REVERT: H 3831 MET cc_start: 0.7208 (mmt) cc_final: 0.6903 (mmt) REVERT: H 3846 ASN cc_start: 0.8657 (p0) cc_final: 0.8449 (p0) REVERT: H 3922 GLN cc_start: 0.8692 (tm-30) cc_final: 0.8273 (tm-30) REVERT: H 3950 MET cc_start: 0.8493 (mmt) cc_final: 0.8057 (mmt) REVERT: H 3996 MET cc_start: 0.7921 (mtt) cc_final: 0.7587 (mtt) REVERT: H 4042 MET cc_start: 0.7260 (tmm) cc_final: 0.7025 (tmm) REVERT: H 4059 MET cc_start: 0.7070 (mpp) cc_final: 0.6720 (mmm) REVERT: H 4179 MET cc_start: 0.8097 (ttp) cc_final: 0.7860 (ttp) REVERT: H 4183 ARG cc_start: 0.6775 (mmt180) cc_final: 0.6289 (mmp80) REVERT: H 4674 GLU cc_start: 0.7462 (pt0) cc_final: 0.6800 (mm-30) REVERT: H 4705 ASN cc_start: 0.7723 (t0) cc_final: 0.7471 (p0) REVERT: H 4877 MET cc_start: 0.8438 (tpt) cc_final: 0.7670 (tpp) REVERT: H 4936 ASP cc_start: 0.8057 (t0) cc_final: 0.7774 (t0) REVERT: H 5011 MET cc_start: 0.7950 (mtp) cc_final: 0.7532 (mtm) REVERT: K 134 ASP cc_start: 0.6381 (m-30) cc_final: 0.6068 (m-30) REVERT: K 269 TRP cc_start: 0.7722 (m100) cc_final: 0.6498 (m100) REVERT: K 340 LYS cc_start: 0.8212 (ttmt) cc_final: 0.7848 (mttp) REVERT: K 347 PHE cc_start: 0.7643 (m-80) cc_final: 0.7250 (m-80) REVERT: K 474 ARG cc_start: 0.8561 (mtm-85) cc_final: 0.8261 (mtm-85) REVERT: K 495 ASN cc_start: 0.8362 (t0) cc_final: 0.7904 (t0) REVERT: K 634 GLN cc_start: 0.9094 (mp10) cc_final: 0.8063 (mt0) REVERT: K 686 TRP cc_start: 0.8501 (m100) cc_final: 0.7769 (m100) REVERT: K 690 GLU cc_start: 0.7019 (pp20) cc_final: 0.6484 (pp20) REVERT: K 831 ARG cc_start: 0.7436 (ttm110) cc_final: 0.7061 (ttp-110) REVERT: K 1089 TYR cc_start: 0.8433 (t80) cc_final: 0.7908 (t80) REVERT: K 1093 GLU cc_start: 0.6818 (tp30) cc_final: 0.6332 (tm-30) REVERT: K 1152 MET cc_start: 0.8404 (mtm) cc_final: 0.8078 (mtm) REVERT: K 1158 ASN cc_start: 0.7761 (m-40) cc_final: 0.7521 (m-40) REVERT: K 1579 MET cc_start: 0.7806 (ptp) cc_final: 0.6885 (mtm) REVERT: K 1743 ARG cc_start: 0.8043 (mtp180) cc_final: 0.7539 (mtp85) REVERT: K 1838 GLN cc_start: 0.8951 (tt0) cc_final: 0.8165 (tp40) REVERT: K 2007 ILE cc_start: 0.6922 (mm) cc_final: 0.6342 (mm) REVERT: K 2199 MET cc_start: 0.8876 (mmp) cc_final: 0.8369 (mmp) REVERT: K 2204 MET cc_start: 0.6511 (tpp) cc_final: 0.5917 (tpp) REVERT: K 2209 MET cc_start: 0.8512 (mtp) cc_final: 0.8210 (mtp) REVERT: K 2338 PHE cc_start: 0.8703 (m-10) cc_final: 0.8174 (m-10) REVERT: K 2511 TYR cc_start: 0.7281 (m-80) cc_final: 0.6625 (m-10) REVERT: K 2531 MET cc_start: 0.6841 (tpp) cc_final: 0.6114 (tpt) REVERT: K 3626 ARG cc_start: 0.7518 (ttt-90) cc_final: 0.7288 (tpt170) REVERT: K 3648 MET cc_start: 0.7908 (mtt) cc_final: 0.7535 (mmt) REVERT: K 3760 TYR cc_start: 0.8666 (t80) cc_final: 0.8388 (t80) REVERT: K 3777 MET cc_start: 0.8477 (tpp) cc_final: 0.8271 (tpt) REVERT: K 3827 ILE cc_start: 0.9138 (mm) cc_final: 0.8868 (mm) REVERT: K 3831 MET cc_start: 0.7214 (mmt) cc_final: 0.6767 (mmt) REVERT: K 3846 ASN cc_start: 0.8655 (p0) cc_final: 0.8452 (p0) REVERT: K 3922 GLN cc_start: 0.8693 (tm-30) cc_final: 0.8278 (tm-30) REVERT: K 3950 MET cc_start: 0.8498 (mmt) cc_final: 0.8056 (mmt) REVERT: K 3996 MET cc_start: 0.7920 (mtt) cc_final: 0.7586 (mtt) REVERT: K 4042 MET cc_start: 0.7253 (tmm) cc_final: 0.7021 (tmm) REVERT: K 4059 MET cc_start: 0.7074 (mpp) cc_final: 0.6729 (mmm) REVERT: K 4179 MET cc_start: 0.8095 (ttp) cc_final: 0.7864 (ttp) REVERT: K 4183 ARG cc_start: 0.6783 (mmt180) cc_final: 0.6290 (mmp80) REVERT: K 4674 GLU cc_start: 0.7488 (pt0) cc_final: 0.6841 (mm-30) REVERT: K 4705 ASN cc_start: 0.7722 (t0) cc_final: 0.7470 (p0) REVERT: K 4877 MET cc_start: 0.8443 (tpt) cc_final: 0.7672 (tpp) REVERT: K 4936 ASP cc_start: 0.8062 (t0) cc_final: 0.7778 (t0) REVERT: K 5011 MET cc_start: 0.7921 (mtp) cc_final: 0.7497 (mtm) outliers start: 11 outliers final: 0 residues processed: 2531 average time/residue: 0.8417 time to fit residues: 3845.7555 Evaluate side-chains 2173 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2173 time to evaluate : 8.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 1452 optimal weight: 7.9990 chunk 1105 optimal weight: 4.9990 chunk 762 optimal weight: 2.9990 chunk 162 optimal weight: 3.9990 chunk 701 optimal weight: 3.9990 chunk 987 optimal weight: 0.8980 chunk 1475 optimal weight: 20.0000 chunk 1562 optimal weight: 9.9990 chunk 770 optimal weight: 6.9990 chunk 1398 optimal weight: 0.0020 chunk 420 optimal weight: 7.9990 overall best weight: 2.3794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN B 23 GLN ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 399 GLN B1973 ASN B2030 GLN ** B2247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3761 GLN ** B3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3884 GLN ** B3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4572 ASN ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 ASN E 23 GLN ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 GLN E1463 ASN E1683 HIS E2030 GLN ** E2247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3761 GLN ** E3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4572 ASN G 94 ASN H 23 GLN ** H 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 201 ASN ** H 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 399 GLN H1973 ASN H2030 GLN ** H2247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3761 GLN ** H3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H4572 ASN J 94 ASN K 23 GLN ** K 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 201 ASN ** K 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 399 GLN K1973 ASN K2030 GLN ** K2247 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3761 GLN ** K3845 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3884 GLN ** K3941 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K4572 ASN ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7157 moved from start: 0.3439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 114504 Z= 0.306 Angle : 0.641 19.621 156456 Z= 0.325 Chirality : 0.042 0.303 18752 Planarity : 0.004 0.058 20312 Dihedral : 3.651 25.264 17024 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.96 % Favored : 96.04 % Rotamer: Outliers : 0.01 % Allowed : 2.24 % Favored : 97.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.68 (0.07), residues: 14516 helix: 0.43 (0.06), residues: 6712 sheet: -1.33 (0.13), residues: 1480 loop : -1.13 (0.08), residues: 6324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP B1143 HIS 0.010 0.001 HIS E2622 PHE 0.051 0.002 PHE C 69 TYR 0.024 0.002 TYR E 663 ARG 0.012 0.001 ARG E2625 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2470 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2469 time to evaluate : 8.804 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 73 LEU cc_start: 0.9182 (pt) cc_final: 0.8842 (pt) REVERT: B 269 TRP cc_start: 0.7792 (m100) cc_final: 0.6581 (m100) REVERT: B 340 LYS cc_start: 0.8303 (ttmt) cc_final: 0.7889 (mttp) REVERT: B 347 PHE cc_start: 0.7647 (m-80) cc_final: 0.6971 (m-10) REVERT: B 474 ARG cc_start: 0.8619 (mtm180) cc_final: 0.8302 (mtm-85) REVERT: B 681 HIS cc_start: 0.7888 (p90) cc_final: 0.7647 (p90) REVERT: B 831 ARG cc_start: 0.7582 (ttm110) cc_final: 0.7139 (ttp-110) REVERT: B 1089 TYR cc_start: 0.8484 (t80) cc_final: 0.8033 (t80) REVERT: B 1093 GLU cc_start: 0.6772 (tp30) cc_final: 0.6326 (tm-30) REVERT: B 1115 LEU cc_start: 0.9157 (tp) cc_final: 0.8808 (tp) REVERT: B 1152 MET cc_start: 0.8493 (mtm) cc_final: 0.8015 (mtm) REVERT: B 1186 ASP cc_start: 0.8002 (p0) cc_final: 0.7717 (p0) REVERT: B 1469 VAL cc_start: 0.8722 (t) cc_final: 0.8522 (p) REVERT: B 1700 ASP cc_start: 0.8447 (t70) cc_final: 0.8230 (t0) REVERT: B 1730 MET cc_start: 0.8595 (mmp) cc_final: 0.8339 (mmm) REVERT: B 1743 ARG cc_start: 0.8231 (mtp180) cc_final: 0.7620 (mtp85) REVERT: B 1865 LYS cc_start: 0.8054 (ttpt) cc_final: 0.7769 (mtmt) REVERT: B 2209 MET cc_start: 0.8685 (mtp) cc_final: 0.8481 (mtp) REVERT: B 2338 PHE cc_start: 0.8799 (m-10) cc_final: 0.8377 (m-80) REVERT: B 2511 TYR cc_start: 0.7490 (m-80) cc_final: 0.6586 (m-80) REVERT: B 2531 MET cc_start: 0.6946 (tpp) cc_final: 0.6587 (tpt) REVERT: B 3626 ARG cc_start: 0.7856 (ttt-90) cc_final: 0.7308 (tpt170) REVERT: B 3658 ILE cc_start: 0.8641 (mm) cc_final: 0.8392 (mm) REVERT: B 3696 GLN cc_start: 0.8262 (mt0) cc_final: 0.7908 (mm-40) REVERT: B 3760 TYR cc_start: 0.8742 (t80) cc_final: 0.8510 (t80) REVERT: B 3773 MET cc_start: 0.7584 (tmm) cc_final: 0.7156 (tmm) REVERT: B 3827 ILE cc_start: 0.9183 (mm) cc_final: 0.8871 (mm) REVERT: B 3831 MET cc_start: 0.7423 (mmt) cc_final: 0.6978 (mmt) REVERT: B 3909 ASN cc_start: 0.8671 (t0) cc_final: 0.8098 (t0) REVERT: B 3922 GLN cc_start: 0.8848 (tm-30) cc_final: 0.8483 (tm-30) REVERT: B 3950 MET cc_start: 0.8573 (mmt) cc_final: 0.8094 (mmt) REVERT: B 4042 MET cc_start: 0.7322 (tmm) cc_final: 0.6940 (tmm) REVERT: B 4059 MET cc_start: 0.6839 (mpp) cc_final: 0.6367 (mpp) REVERT: B 4179 MET cc_start: 0.8410 (ttp) cc_final: 0.8177 (ttp) REVERT: B 4183 ARG cc_start: 0.6753 (mmt180) cc_final: 0.6157 (mmp80) REVERT: B 4628 TYR cc_start: 0.8099 (t80) cc_final: 0.7842 (t80) REVERT: B 4674 GLU cc_start: 0.7554 (pt0) cc_final: 0.6894 (mm-30) REVERT: B 4705 ASN cc_start: 0.7773 (t0) cc_final: 0.7484 (p0) REVERT: B 4810 HIS cc_start: 0.8456 (m170) cc_final: 0.7606 (m170) REVERT: B 4877 MET cc_start: 0.8669 (tpt) cc_final: 0.7850 (tpp) REVERT: B 4936 ASP cc_start: 0.8263 (t0) cc_final: 0.8040 (t0) REVERT: B 5011 MET cc_start: 0.7776 (mtp) cc_final: 0.7417 (mtm) REVERT: E 73 LEU cc_start: 0.9181 (pt) cc_final: 0.8846 (pt) REVERT: E 269 TRP cc_start: 0.7797 (m100) cc_final: 0.6582 (m100) REVERT: E 340 LYS cc_start: 0.8296 (ttmt) cc_final: 0.7880 (mttp) REVERT: E 347 PHE cc_start: 0.7642 (m-80) cc_final: 0.6992 (m-10) REVERT: E 474 ARG cc_start: 0.8573 (mtm-85) cc_final: 0.7926 (mtm-85) REVERT: E 681 HIS cc_start: 0.7894 (p90) cc_final: 0.7648 (p90) REVERT: E 831 ARG cc_start: 0.7587 (ttm110) cc_final: 0.7141 (ttp-110) REVERT: E 1089 TYR cc_start: 0.8489 (t80) cc_final: 0.8033 (t80) REVERT: E 1093 GLU cc_start: 0.6773 (tp30) cc_final: 0.6327 (tm-30) REVERT: E 1115 LEU cc_start: 0.9151 (tp) cc_final: 0.8789 (tp) REVERT: E 1152 MET cc_start: 0.8487 (mtm) cc_final: 0.8012 (mtm) REVERT: E 1186 ASP cc_start: 0.8004 (p0) cc_final: 0.7718 (p0) REVERT: E 1700 ASP cc_start: 0.8441 (t70) cc_final: 0.8236 (t0) REVERT: E 1730 MET cc_start: 0.8598 (mmp) cc_final: 0.8328 (mmm) REVERT: E 1743 ARG cc_start: 0.8226 (mtp180) cc_final: 0.7620 (mtp85) REVERT: E 1811 LYS cc_start: 0.6496 (mmpt) cc_final: 0.6280 (mmmt) REVERT: E 1865 LYS cc_start: 0.8052 (ttpt) cc_final: 0.7640 (mtmt) REVERT: E 2143 TYR cc_start: 0.8796 (t80) cc_final: 0.8537 (t80) REVERT: E 2209 MET cc_start: 0.8685 (mtp) cc_final: 0.8481 (mtp) REVERT: E 2338 PHE cc_start: 0.8801 (m-10) cc_final: 0.8377 (m-80) REVERT: E 2511 TYR cc_start: 0.7498 (m-80) cc_final: 0.6594 (m-80) REVERT: E 2531 MET cc_start: 0.7221 (tpp) cc_final: 0.6643 (tpt) REVERT: E 3626 ARG cc_start: 0.7888 (ttt-90) cc_final: 0.7352 (tpt170) REVERT: E 3658 ILE cc_start: 0.8643 (mm) cc_final: 0.8391 (mm) REVERT: E 3696 GLN cc_start: 0.8269 (mt0) cc_final: 0.7909 (mm-40) REVERT: E 3760 TYR cc_start: 0.8749 (t80) cc_final: 0.8525 (t80) REVERT: E 3773 MET cc_start: 0.7582 (tmm) cc_final: 0.7157 (tmm) REVERT: E 3827 ILE cc_start: 0.9184 (mm) cc_final: 0.8869 (mm) REVERT: E 3831 MET cc_start: 0.7426 (mmt) cc_final: 0.6982 (mmt) REVERT: E 3922 GLN cc_start: 0.8838 (tm-30) cc_final: 0.8478 (tm-30) REVERT: E 3950 MET cc_start: 0.8574 (mmt) cc_final: 0.8101 (mmt) REVERT: E 4042 MET cc_start: 0.7324 (tmm) cc_final: 0.6943 (tmm) REVERT: E 4059 MET cc_start: 0.6836 (mpp) cc_final: 0.6363 (mpp) REVERT: E 4179 MET cc_start: 0.8408 (ttp) cc_final: 0.8189 (ttp) REVERT: E 4183 ARG cc_start: 0.6756 (mmt180) cc_final: 0.6155 (mmp80) REVERT: E 4185 ILE cc_start: 0.8989 (mm) cc_final: 0.8788 (mm) REVERT: E 4628 TYR cc_start: 0.8095 (t80) cc_final: 0.7838 (t80) REVERT: E 4674 GLU cc_start: 0.7555 (pt0) cc_final: 0.6892 (mm-30) REVERT: E 4705 ASN cc_start: 0.7777 (t0) cc_final: 0.7484 (p0) REVERT: E 4810 HIS cc_start: 0.8459 (m170) cc_final: 0.7608 (m170) REVERT: E 4877 MET cc_start: 0.8669 (tpt) cc_final: 0.7849 (tpp) REVERT: E 4936 ASP cc_start: 0.8268 (t0) cc_final: 0.8042 (t0) REVERT: E 5011 MET cc_start: 0.7766 (mtp) cc_final: 0.7409 (mtm) REVERT: H 73 LEU cc_start: 0.9179 (pt) cc_final: 0.8843 (pt) REVERT: H 269 TRP cc_start: 0.7818 (m100) cc_final: 0.6617 (m100) REVERT: H 340 LYS cc_start: 0.8301 (ttmt) cc_final: 0.7882 (mttp) REVERT: H 347 PHE cc_start: 0.7652 (m-80) cc_final: 0.7004 (m-10) REVERT: H 474 ARG cc_start: 0.8621 (mtm180) cc_final: 0.8301 (mtm-85) REVERT: H 681 HIS cc_start: 0.7885 (p90) cc_final: 0.7641 (p90) REVERT: H 831 ARG cc_start: 0.7695 (ttm110) cc_final: 0.7074 (ttp-110) REVERT: H 1089 TYR cc_start: 0.8488 (t80) cc_final: 0.8035 (t80) REVERT: H 1093 GLU cc_start: 0.6805 (tp30) cc_final: 0.6339 (tm-30) REVERT: H 1115 LEU cc_start: 0.9155 (tp) cc_final: 0.8802 (tp) REVERT: H 1152 MET cc_start: 0.8486 (mtm) cc_final: 0.8009 (mtm) REVERT: H 1186 ASP cc_start: 0.8002 (p0) cc_final: 0.7713 (p0) REVERT: H 1700 ASP cc_start: 0.8458 (t70) cc_final: 0.8248 (t0) REVERT: H 1730 MET cc_start: 0.8596 (mmp) cc_final: 0.8339 (mmm) REVERT: H 1743 ARG cc_start: 0.8230 (mtp180) cc_final: 0.7624 (mtp85) REVERT: H 1811 LYS cc_start: 0.6484 (mmpt) cc_final: 0.6264 (mmmt) REVERT: H 1865 LYS cc_start: 0.8048 (ttpt) cc_final: 0.7769 (mtmt) REVERT: H 2209 MET cc_start: 0.8683 (mtp) cc_final: 0.8483 (mtp) REVERT: H 2338 PHE cc_start: 0.8799 (m-10) cc_final: 0.8376 (m-80) REVERT: H 2511 TYR cc_start: 0.7484 (m-80) cc_final: 0.6576 (m-80) REVERT: H 2531 MET cc_start: 0.6935 (tpp) cc_final: 0.6575 (tpt) REVERT: H 3626 ARG cc_start: 0.7859 (ttt-90) cc_final: 0.7311 (tpt170) REVERT: H 3658 ILE cc_start: 0.8644 (mm) cc_final: 0.8397 (mm) REVERT: H 3696 GLN cc_start: 0.8266 (mt0) cc_final: 0.7908 (mm-40) REVERT: H 3760 TYR cc_start: 0.8747 (t80) cc_final: 0.8515 (t80) REVERT: H 3773 MET cc_start: 0.7576 (tmm) cc_final: 0.7162 (tmm) REVERT: H 3827 ILE cc_start: 0.9185 (mm) cc_final: 0.8874 (mm) REVERT: H 3831 MET cc_start: 0.7423 (mmt) cc_final: 0.6983 (mmt) REVERT: H 3922 GLN cc_start: 0.8849 (tm-30) cc_final: 0.8487 (tm-30) REVERT: H 3950 MET cc_start: 0.8576 (mmt) cc_final: 0.8108 (mmt) REVERT: H 4042 MET cc_start: 0.7327 (tmm) cc_final: 0.6941 (tmm) REVERT: H 4059 MET cc_start: 0.6840 (mpp) cc_final: 0.6366 (mpp) REVERT: H 4179 MET cc_start: 0.8410 (ttp) cc_final: 0.8189 (ttp) REVERT: H 4183 ARG cc_start: 0.6758 (mmt180) cc_final: 0.6158 (mmp80) REVERT: H 4628 TYR cc_start: 0.8096 (t80) cc_final: 0.7841 (t80) REVERT: H 4674 GLU cc_start: 0.7557 (pt0) cc_final: 0.6895 (mm-30) REVERT: H 4705 ASN cc_start: 0.7778 (t0) cc_final: 0.7486 (p0) REVERT: H 4810 HIS cc_start: 0.8458 (m170) cc_final: 0.7602 (m170) REVERT: H 4877 MET cc_start: 0.8668 (tpt) cc_final: 0.7847 (tpp) REVERT: H 4936 ASP cc_start: 0.8264 (t0) cc_final: 0.8043 (t0) REVERT: H 5011 MET cc_start: 0.7776 (mtp) cc_final: 0.7417 (mtm) REVERT: K 73 LEU cc_start: 0.9181 (pt) cc_final: 0.8845 (pt) REVERT: K 269 TRP cc_start: 0.7805 (m100) cc_final: 0.6593 (m100) REVERT: K 340 LYS cc_start: 0.8299 (ttmt) cc_final: 0.7882 (mttp) REVERT: K 347 PHE cc_start: 0.7646 (m-80) cc_final: 0.6999 (m-10) REVERT: K 474 ARG cc_start: 0.8574 (mtm-85) cc_final: 0.7927 (mtm-85) REVERT: K 581 ASN cc_start: 0.7919 (t0) cc_final: 0.7438 (t0) REVERT: K 681 HIS cc_start: 0.7887 (p90) cc_final: 0.7646 (p90) REVERT: K 831 ARG cc_start: 0.7579 (ttm110) cc_final: 0.7139 (ttp-110) REVERT: K 1089 TYR cc_start: 0.8487 (t80) cc_final: 0.8040 (t80) REVERT: K 1093 GLU cc_start: 0.6771 (tp30) cc_final: 0.6325 (tm-30) REVERT: K 1115 LEU cc_start: 0.9159 (tp) cc_final: 0.8799 (tp) REVERT: K 1152 MET cc_start: 0.8486 (mtm) cc_final: 0.8011 (mtm) REVERT: K 1186 ASP cc_start: 0.8005 (p0) cc_final: 0.7731 (p0) REVERT: K 1700 ASP cc_start: 0.8444 (t70) cc_final: 0.8230 (t0) REVERT: K 1730 MET cc_start: 0.8593 (mmp) cc_final: 0.8343 (mmm) REVERT: K 1743 ARG cc_start: 0.8225 (mtp180) cc_final: 0.7621 (mtp85) REVERT: K 1865 LYS cc_start: 0.8049 (ttpt) cc_final: 0.7627 (mtmt) REVERT: K 2143 TYR cc_start: 0.8797 (t80) cc_final: 0.8539 (t80) REVERT: K 2209 MET cc_start: 0.8679 (mtp) cc_final: 0.8477 (mtp) REVERT: K 2338 PHE cc_start: 0.8798 (m-10) cc_final: 0.8377 (m-80) REVERT: K 2511 TYR cc_start: 0.7495 (m-80) cc_final: 0.6584 (m-80) REVERT: K 2531 MET cc_start: 0.6872 (tpp) cc_final: 0.6515 (tpt) REVERT: K 3626 ARG cc_start: 0.7862 (ttt-90) cc_final: 0.7308 (tpt170) REVERT: K 3696 GLN cc_start: 0.8262 (mt0) cc_final: 0.7906 (mm-40) REVERT: K 3760 TYR cc_start: 0.8740 (t80) cc_final: 0.8510 (t80) REVERT: K 3773 MET cc_start: 0.7616 (tmm) cc_final: 0.7195 (tmm) REVERT: K 3827 ILE cc_start: 0.9169 (mm) cc_final: 0.8864 (mm) REVERT: K 3831 MET cc_start: 0.7438 (mmt) cc_final: 0.6982 (mmt) REVERT: K 3922 GLN cc_start: 0.8841 (tm-30) cc_final: 0.8478 (tm-30) REVERT: K 3950 MET cc_start: 0.8574 (mmt) cc_final: 0.8100 (mmt) REVERT: K 4042 MET cc_start: 0.7315 (tmm) cc_final: 0.6938 (tmm) REVERT: K 4059 MET cc_start: 0.6844 (mpp) cc_final: 0.6371 (mpp) REVERT: K 4179 MET cc_start: 0.8414 (ttp) cc_final: 0.8197 (ttp) REVERT: K 4183 ARG cc_start: 0.6760 (mmt180) cc_final: 0.6157 (mmp80) REVERT: K 4185 ILE cc_start: 0.8991 (mm) cc_final: 0.8789 (mm) REVERT: K 4628 TYR cc_start: 0.8099 (t80) cc_final: 0.7842 (t80) REVERT: K 4674 GLU cc_start: 0.7554 (pt0) cc_final: 0.6894 (mm-30) REVERT: K 4705 ASN cc_start: 0.7774 (t0) cc_final: 0.7482 (p0) REVERT: K 4810 HIS cc_start: 0.8455 (m170) cc_final: 0.7604 (m170) REVERT: K 4877 MET cc_start: 0.8666 (tpt) cc_final: 0.7847 (tpp) REVERT: K 4936 ASP cc_start: 0.8268 (t0) cc_final: 0.8047 (t0) REVERT: K 5011 MET cc_start: 0.7771 (mtp) cc_final: 0.7419 (mtm) outliers start: 1 outliers final: 0 residues processed: 2470 average time/residue: 0.8540 time to fit residues: 3802.4133 Evaluate side-chains 2095 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2095 time to evaluate : 8.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 1300 optimal weight: 0.1980 chunk 886 optimal weight: 10.0000 chunk 22 optimal weight: 1.9990 chunk 1163 optimal weight: 9.9990 chunk 644 optimal weight: 9.9990 chunk 1332 optimal weight: 0.2980 chunk 1079 optimal weight: 10.0000 chunk 1 optimal weight: 0.4980 chunk 797 optimal weight: 0.4980 chunk 1402 optimal weight: 0.8980 chunk 394 optimal weight: 10.0000 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 GLN B 197 GLN B 224 HIS B 647 ASN ** B1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B2284 ASN B3761 GLN B3766 HIS B3801 ASN B3845 GLN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3955 GLN ** B4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN E 197 GLN E 224 HIS E 647 ASN ** E1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E2284 ASN E3761 GLN E3766 HIS E3801 ASN E3845 GLN ** E3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3955 GLN ** E4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN H 197 GLN H 224 HIS H 647 ASN H 812 HIS ** H1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H2284 ASN H3761 GLN H3766 HIS H3801 ASN H3845 GLN ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3955 GLN ** H4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 197 GLN K 224 HIS K 647 ASN ** K1127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K1463 ASN ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2284 ASN K3761 GLN K3766 HIS K3801 ASN K3845 GLN ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3955 GLN ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4004 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7039 moved from start: 0.3468 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 114504 Z= 0.141 Angle : 0.526 15.920 156456 Z= 0.258 Chirality : 0.038 0.237 18752 Planarity : 0.004 0.047 20312 Dihedral : 3.306 23.784 17024 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 0.05 % Allowed : 1.58 % Favored : 98.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: -0.26 (0.07), residues: 14516 helix: 0.78 (0.06), residues: 6716 sheet: -0.90 (0.14), residues: 1340 loop : -0.98 (0.08), residues: 6460 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP H 882 HIS 0.009 0.001 HIS K2622 PHE 0.043 0.001 PHE C 69 TYR 0.020 0.001 TYR E2129 ARG 0.007 0.000 ARG H 125 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2475 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2470 time to evaluate : 8.808 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: B 73 LEU cc_start: 0.9110 (pt) cc_final: 0.8869 (pt) REVERT: B 134 ASP cc_start: 0.6318 (m-30) cc_final: 0.6034 (m-30) REVERT: B 269 TRP cc_start: 0.7749 (m100) cc_final: 0.6563 (m100) REVERT: B 340 LYS cc_start: 0.8243 (ttmt) cc_final: 0.7817 (mttp) REVERT: B 347 PHE cc_start: 0.7479 (m-80) cc_final: 0.6882 (m-10) REVERT: B 474 ARG cc_start: 0.8525 (mtm180) cc_final: 0.7738 (mtm-85) REVERT: B 483 MET cc_start: 0.5978 (ttt) cc_final: 0.5464 (tpt) REVERT: B 485 SER cc_start: 0.8606 (m) cc_final: 0.8244 (p) REVERT: B 562 GLU cc_start: 0.8063 (tt0) cc_final: 0.7650 (tt0) REVERT: B 665 GLU cc_start: 0.6675 (mt-10) cc_final: 0.6163 (mt-10) REVERT: B 1089 TYR cc_start: 0.8474 (t80) cc_final: 0.8133 (t80) REVERT: B 1093 GLU cc_start: 0.6540 (tp30) cc_final: 0.6129 (tm-30) REVERT: B 1144 GLN cc_start: 0.7211 (mm110) cc_final: 0.6958 (mm-40) REVERT: B 1152 MET cc_start: 0.8417 (mtm) cc_final: 0.8109 (mtm) REVERT: B 1700 ASP cc_start: 0.8429 (t70) cc_final: 0.8205 (t0) REVERT: B 1730 MET cc_start: 0.8533 (mmp) cc_final: 0.7998 (mmm) REVERT: B 1743 ARG cc_start: 0.8116 (mtp180) cc_final: 0.7523 (mtp85) REVERT: B 1811 LYS cc_start: 0.6688 (mmpt) cc_final: 0.6486 (mmmt) REVERT: B 1838 GLN cc_start: 0.8906 (tt0) cc_final: 0.8164 (tp40) REVERT: B 1852 MET cc_start: 0.8733 (mpp) cc_final: 0.8507 (mpp) REVERT: B 2007 ILE cc_start: 0.6619 (mm) cc_final: 0.6144 (mm) REVERT: B 2338 PHE cc_start: 0.8732 (m-10) cc_final: 0.8311 (m-80) REVERT: B 2511 TYR cc_start: 0.7264 (m-80) cc_final: 0.6599 (m-10) REVERT: B 2531 MET cc_start: 0.6871 (tpp) cc_final: 0.6132 (tpt) REVERT: B 3626 ARG cc_start: 0.7651 (ttt-90) cc_final: 0.7159 (tpt170) REVERT: B 3760 TYR cc_start: 0.8660 (t80) cc_final: 0.8427 (t80) REVERT: B 3827 ILE cc_start: 0.9090 (mm) cc_final: 0.8830 (mm) REVERT: B 3831 MET cc_start: 0.7045 (mmt) cc_final: 0.6776 (mmt) REVERT: B 3846 ASN cc_start: 0.8582 (p0) cc_final: 0.8373 (p0) REVERT: B 3922 GLN cc_start: 0.8825 (tm-30) cc_final: 0.8544 (tm-30) REVERT: B 3950 MET cc_start: 0.8497 (mmt) cc_final: 0.8006 (mmt) REVERT: B 4059 MET cc_start: 0.6826 (mpp) cc_final: 0.6549 (mmm) REVERT: B 4179 MET cc_start: 0.8114 (ttp) cc_final: 0.7898 (ttp) REVERT: B 4183 ARG cc_start: 0.6779 (mmt180) cc_final: 0.6193 (mmp80) REVERT: B 4192 ILE cc_start: 0.8663 (mt) cc_final: 0.8460 (mt) REVERT: B 4232 PHE cc_start: 0.7669 (t80) cc_final: 0.7463 (t80) REVERT: B 4233 CYS cc_start: 0.8768 (m) cc_final: 0.8561 (m) REVERT: B 4705 ASN cc_start: 0.7691 (t0) cc_final: 0.7483 (p0) REVERT: B 4810 HIS cc_start: 0.8423 (m170) cc_final: 0.7552 (m170) REVERT: B 5011 MET cc_start: 0.7899 (mtp) cc_final: 0.7495 (mtm) REVERT: E 73 LEU cc_start: 0.9109 (pt) cc_final: 0.8868 (pt) REVERT: E 134 ASP cc_start: 0.6310 (m-30) cc_final: 0.6035 (m-30) REVERT: E 269 TRP cc_start: 0.7753 (m100) cc_final: 0.6567 (m100) REVERT: E 340 LYS cc_start: 0.8233 (ttmt) cc_final: 0.7809 (mttp) REVERT: E 347 PHE cc_start: 0.7525 (m-80) cc_final: 0.6954 (m-10) REVERT: E 474 ARG cc_start: 0.8362 (mtm-85) cc_final: 0.7771 (mtm-85) REVERT: E 483 MET cc_start: 0.5985 (ttt) cc_final: 0.5470 (tpt) REVERT: E 485 SER cc_start: 0.8604 (m) cc_final: 0.8244 (p) REVERT: E 562 GLU cc_start: 0.8068 (tt0) cc_final: 0.7648 (tt0) REVERT: E 665 GLU cc_start: 0.6734 (mt-10) cc_final: 0.6181 (mt-10) REVERT: E 1089 TYR cc_start: 0.8480 (t80) cc_final: 0.8134 (t80) REVERT: E 1093 GLU cc_start: 0.6544 (tp30) cc_final: 0.6135 (tm-30) REVERT: E 1144 GLN cc_start: 0.7212 (mm110) cc_final: 0.6962 (mm-40) REVERT: E 1152 MET cc_start: 0.8414 (mtm) cc_final: 0.8111 (mtm) REVERT: E 1158 ASN cc_start: 0.7998 (m-40) cc_final: 0.7679 (m-40) REVERT: E 1700 ASP cc_start: 0.8418 (t70) cc_final: 0.8210 (t0) REVERT: E 1730 MET cc_start: 0.8531 (mmp) cc_final: 0.8001 (mmm) REVERT: E 1743 ARG cc_start: 0.8112 (mtp180) cc_final: 0.7527 (mtp85) REVERT: E 1838 GLN cc_start: 0.8914 (tt0) cc_final: 0.8159 (tp40) REVERT: E 1852 MET cc_start: 0.8739 (mpp) cc_final: 0.8507 (mpp) REVERT: E 2007 ILE cc_start: 0.6584 (mm) cc_final: 0.6140 (mm) REVERT: E 2199 MET cc_start: 0.8728 (mmm) cc_final: 0.8524 (tpp) REVERT: E 2338 PHE cc_start: 0.8739 (m-10) cc_final: 0.8319 (m-80) REVERT: E 2511 TYR cc_start: 0.7272 (m-80) cc_final: 0.6485 (m-10) REVERT: E 2531 MET cc_start: 0.7267 (tpp) cc_final: 0.6695 (tpt) REVERT: E 3626 ARG cc_start: 0.7681 (ttt-90) cc_final: 0.7231 (tpt170) REVERT: E 3760 TYR cc_start: 0.8660 (t80) cc_final: 0.8418 (t80) REVERT: E 3827 ILE cc_start: 0.9096 (mm) cc_final: 0.8832 (mm) REVERT: E 3831 MET cc_start: 0.7166 (mmt) cc_final: 0.6893 (mmt) REVERT: E 3846 ASN cc_start: 0.8583 (p0) cc_final: 0.8364 (p0) REVERT: E 3922 GLN cc_start: 0.8825 (tm-30) cc_final: 0.8546 (tm-30) REVERT: E 3950 MET cc_start: 0.8491 (mmt) cc_final: 0.8002 (mmt) REVERT: E 4059 MET cc_start: 0.6821 (mpp) cc_final: 0.6545 (mmm) REVERT: E 4179 MET cc_start: 0.8102 (ttp) cc_final: 0.7894 (ttp) REVERT: E 4183 ARG cc_start: 0.6773 (mmt180) cc_final: 0.6182 (mmp80) REVERT: E 4232 PHE cc_start: 0.7679 (t80) cc_final: 0.7470 (t80) REVERT: E 4233 CYS cc_start: 0.8761 (m) cc_final: 0.8553 (m) REVERT: E 4705 ASN cc_start: 0.7691 (t0) cc_final: 0.7487 (p0) REVERT: E 4810 HIS cc_start: 0.8425 (m170) cc_final: 0.7544 (m170) REVERT: E 5011 MET cc_start: 0.7901 (mtp) cc_final: 0.7493 (mtm) REVERT: H 73 LEU cc_start: 0.9106 (pt) cc_final: 0.8867 (pt) REVERT: H 134 ASP cc_start: 0.6308 (m-30) cc_final: 0.6028 (m-30) REVERT: H 269 TRP cc_start: 0.7749 (m100) cc_final: 0.6554 (m100) REVERT: H 340 LYS cc_start: 0.8239 (ttmt) cc_final: 0.7810 (mttp) REVERT: H 347 PHE cc_start: 0.7533 (m-80) cc_final: 0.6964 (m-10) REVERT: H 474 ARG cc_start: 0.8522 (mtm180) cc_final: 0.7736 (mtm-85) REVERT: H 483 MET cc_start: 0.5991 (ttt) cc_final: 0.5476 (tpt) REVERT: H 485 SER cc_start: 0.8600 (m) cc_final: 0.8222 (p) REVERT: H 562 GLU cc_start: 0.8061 (tt0) cc_final: 0.7646 (tt0) REVERT: H 686 TRP cc_start: 0.8412 (m100) cc_final: 0.8210 (m100) REVERT: H 1089 TYR cc_start: 0.8477 (t80) cc_final: 0.8136 (t80) REVERT: H 1093 GLU cc_start: 0.6580 (tp30) cc_final: 0.6157 (tm-30) REVERT: H 1144 GLN cc_start: 0.7209 (mm110) cc_final: 0.6963 (mm-40) REVERT: H 1152 MET cc_start: 0.8410 (mtm) cc_final: 0.8110 (mtm) REVERT: H 1158 ASN cc_start: 0.7999 (m-40) cc_final: 0.7679 (m-40) REVERT: H 1730 MET cc_start: 0.8534 (mmp) cc_final: 0.7997 (mmm) REVERT: H 1743 ARG cc_start: 0.8114 (mtp180) cc_final: 0.7528 (mtp85) REVERT: H 1838 GLN cc_start: 0.8910 (tt0) cc_final: 0.8148 (tp40) REVERT: H 1852 MET cc_start: 0.8729 (mpp) cc_final: 0.8505 (mpp) REVERT: H 2007 ILE cc_start: 0.6617 (mm) cc_final: 0.6141 (mm) REVERT: H 2338 PHE cc_start: 0.8732 (m-10) cc_final: 0.8307 (m-80) REVERT: H 2511 TYR cc_start: 0.7264 (m-80) cc_final: 0.6595 (m-10) REVERT: H 2531 MET cc_start: 0.6871 (tpp) cc_final: 0.6126 (tpt) REVERT: H 3626 ARG cc_start: 0.7616 (ttt-90) cc_final: 0.7164 (tpt170) REVERT: H 3760 TYR cc_start: 0.8663 (t80) cc_final: 0.8427 (t80) REVERT: H 3827 ILE cc_start: 0.9093 (mm) cc_final: 0.8836 (mm) REVERT: H 3831 MET cc_start: 0.7083 (mmt) cc_final: 0.6812 (mmt) REVERT: H 3846 ASN cc_start: 0.8586 (p0) cc_final: 0.8371 (p0) REVERT: H 3922 GLN cc_start: 0.8824 (tm-30) cc_final: 0.8544 (tm-30) REVERT: H 3950 MET cc_start: 0.8507 (mmt) cc_final: 0.8014 (mmt) REVERT: H 4059 MET cc_start: 0.6829 (mpp) cc_final: 0.6549 (mmm) REVERT: H 4179 MET cc_start: 0.8108 (ttp) cc_final: 0.7898 (ttp) REVERT: H 4183 ARG cc_start: 0.6774 (mmt180) cc_final: 0.6184 (mmp80) REVERT: H 4192 ILE cc_start: 0.8662 (mt) cc_final: 0.8457 (mt) REVERT: H 4705 ASN cc_start: 0.7690 (t0) cc_final: 0.7485 (p0) REVERT: H 4810 HIS cc_start: 0.8421 (m170) cc_final: 0.7551 (m170) REVERT: H 5011 MET cc_start: 0.7902 (mtp) cc_final: 0.7500 (mtm) REVERT: K 73 LEU cc_start: 0.9105 (pt) cc_final: 0.8865 (pt) REVERT: K 134 ASP cc_start: 0.6327 (m-30) cc_final: 0.6042 (m-30) REVERT: K 269 TRP cc_start: 0.7747 (m100) cc_final: 0.6546 (m100) REVERT: K 340 LYS cc_start: 0.8238 (ttmt) cc_final: 0.7814 (mttp) REVERT: K 347 PHE cc_start: 0.7521 (m-80) cc_final: 0.6952 (m-10) REVERT: K 474 ARG cc_start: 0.8363 (mtm-85) cc_final: 0.7776 (mtm-85) REVERT: K 483 MET cc_start: 0.5991 (ttt) cc_final: 0.5475 (tpt) REVERT: K 485 SER cc_start: 0.8609 (m) cc_final: 0.8250 (p) REVERT: K 562 GLU cc_start: 0.8066 (tt0) cc_final: 0.7648 (tt0) REVERT: K 1089 TYR cc_start: 0.8475 (t80) cc_final: 0.8135 (t80) REVERT: K 1093 GLU cc_start: 0.6540 (tp30) cc_final: 0.6131 (tm-30) REVERT: K 1144 GLN cc_start: 0.7208 (mm110) cc_final: 0.6958 (mm-40) REVERT: K 1152 MET cc_start: 0.8411 (mtm) cc_final: 0.8102 (mtm) REVERT: K 1158 ASN cc_start: 0.8014 (m-40) cc_final: 0.7690 (m-40) REVERT: K 1700 ASP cc_start: 0.8430 (t70) cc_final: 0.8206 (t0) REVERT: K 1730 MET cc_start: 0.8527 (mmp) cc_final: 0.8011 (mmm) REVERT: K 1743 ARG cc_start: 0.8108 (mtp180) cc_final: 0.7522 (mtp85) REVERT: K 1838 GLN cc_start: 0.8909 (tt0) cc_final: 0.8164 (tp40) REVERT: K 1852 MET cc_start: 0.8732 (mpp) cc_final: 0.8512 (mpp) REVERT: K 2007 ILE cc_start: 0.6579 (mm) cc_final: 0.6132 (mm) REVERT: K 2338 PHE cc_start: 0.8736 (m-10) cc_final: 0.8318 (m-80) REVERT: K 2511 TYR cc_start: 0.7263 (m-80) cc_final: 0.6594 (m-10) REVERT: K 2531 MET cc_start: 0.6871 (tpp) cc_final: 0.6123 (tpt) REVERT: K 3626 ARG cc_start: 0.7685 (ttt-90) cc_final: 0.7234 (tpt170) REVERT: K 3760 TYR cc_start: 0.8660 (t80) cc_final: 0.8426 (t80) REVERT: K 3827 ILE cc_start: 0.9090 (mm) cc_final: 0.8830 (mm) REVERT: K 3831 MET cc_start: 0.7179 (mmt) cc_final: 0.6907 (mmt) REVERT: K 3846 ASN cc_start: 0.8585 (p0) cc_final: 0.8372 (p0) REVERT: K 3922 GLN cc_start: 0.8830 (tm-30) cc_final: 0.8549 (tm-30) REVERT: K 3950 MET cc_start: 0.8499 (mmt) cc_final: 0.8012 (mmt) REVERT: K 4059 MET cc_start: 0.6830 (mpp) cc_final: 0.6552 (mmm) REVERT: K 4179 MET cc_start: 0.8106 (ttp) cc_final: 0.7894 (ttp) REVERT: K 4183 ARG cc_start: 0.6778 (mmt180) cc_final: 0.6188 (mmp80) REVERT: K 4192 ILE cc_start: 0.8662 (mt) cc_final: 0.8456 (mt) REVERT: K 4232 PHE cc_start: 0.7673 (t80) cc_final: 0.7463 (t80) REVERT: K 4233 CYS cc_start: 0.8764 (m) cc_final: 0.8558 (m) REVERT: K 4705 ASN cc_start: 0.7693 (t0) cc_final: 0.7483 (p0) REVERT: K 4810 HIS cc_start: 0.8420 (m170) cc_final: 0.7543 (m170) REVERT: K 5011 MET cc_start: 0.7902 (mtp) cc_final: 0.7502 (mtm) outliers start: 5 outliers final: 3 residues processed: 2471 average time/residue: 0.8486 time to fit residues: 3802.8256 Evaluate side-chains 2154 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 2151 time to evaluate : 7.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 525 optimal weight: 10.0000 chunk 1406 optimal weight: 0.3980 chunk 308 optimal weight: 6.9990 chunk 917 optimal weight: 7.9990 chunk 385 optimal weight: 4.9990 chunk 1563 optimal weight: 0.9980 chunk 1297 optimal weight: 6.9990 chunk 723 optimal weight: 4.9990 chunk 130 optimal weight: 0.6980 chunk 517 optimal weight: 0.9990 chunk 820 optimal weight: 5.9990 overall best weight: 1.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 GLN ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 618 GLN B 812 HIS B1761 HIS ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3761 GLN B3845 GLN B3955 GLN ** B4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 618 GLN E 812 HIS E1683 HIS E1761 HIS ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3761 GLN E3845 GLN E3955 GLN ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN ** H 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 618 GLN H1761 HIS ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3761 GLN H3845 GLN H3955 GLN ** H4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 GLN ** K 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 618 GLN K 812 HIS K1761 HIS ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3761 GLN K3845 GLN K3955 GLN ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7107 moved from start: 0.3700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 114504 Z= 0.222 Angle : 0.565 15.224 156456 Z= 0.283 Chirality : 0.040 0.254 18752 Planarity : 0.004 0.087 20312 Dihedral : 3.448 35.792 17024 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 9.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -0.17 (0.07), residues: 14516 helix: 0.89 (0.06), residues: 6748 sheet: -0.87 (0.14), residues: 1332 loop : -0.98 (0.08), residues: 6436 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP H3930 HIS 0.006 0.001 HIS E1663 PHE 0.044 0.002 PHE L 69 TYR 0.021 0.002 TYR B 663 ARG 0.011 0.001 ARG K 830 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2433 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2433 time to evaluate : 8.773 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: B 73 LEU cc_start: 0.9141 (pt) cc_final: 0.8855 (pt) REVERT: B 134 ASP cc_start: 0.6133 (m-30) cc_final: 0.5920 (m-30) REVERT: B 200 TRP cc_start: 0.7440 (m100) cc_final: 0.6154 (m100) REVERT: B 269 TRP cc_start: 0.7781 (m100) cc_final: 0.6697 (m100) REVERT: B 340 LYS cc_start: 0.8274 (ttmt) cc_final: 0.7858 (mttp) REVERT: B 347 PHE cc_start: 0.7601 (m-80) cc_final: 0.6978 (m-10) REVERT: B 474 ARG cc_start: 0.8597 (mtm180) cc_final: 0.7750 (mtm-85) REVERT: B 483 MET cc_start: 0.6058 (ttt) cc_final: 0.5511 (tpt) REVERT: B 485 SER cc_start: 0.8588 (m) cc_final: 0.8261 (p) REVERT: B 495 ASN cc_start: 0.8642 (t0) cc_final: 0.8249 (t0) REVERT: B 562 GLU cc_start: 0.8107 (tt0) cc_final: 0.7890 (tt0) REVERT: B 1005 TRP cc_start: 0.7262 (m100) cc_final: 0.6856 (m100) REVERT: B 1089 TYR cc_start: 0.8447 (t80) cc_final: 0.8163 (t80) REVERT: B 1093 GLU cc_start: 0.6583 (tp30) cc_final: 0.6182 (tm-30) REVERT: B 1152 MET cc_start: 0.8458 (mtm) cc_final: 0.8138 (mtm) REVERT: B 1179 PHE cc_start: 0.8701 (m-10) cc_final: 0.8500 (m-10) REVERT: B 1494 MET cc_start: 0.7588 (mpp) cc_final: 0.7268 (mpp) REVERT: B 1678 ASN cc_start: 0.8513 (t0) cc_final: 0.8305 (t0) REVERT: B 1730 MET cc_start: 0.8582 (mmp) cc_final: 0.8081 (mmm) REVERT: B 1743 ARG cc_start: 0.8236 (mtp180) cc_final: 0.7614 (mtp85) REVERT: B 1811 LYS cc_start: 0.6771 (mmpt) cc_final: 0.6506 (mmmt) REVERT: B 1838 GLN cc_start: 0.8988 (tt0) cc_final: 0.8229 (tp40) REVERT: B 2007 ILE cc_start: 0.6737 (mm) cc_final: 0.6269 (mm) REVERT: B 2103 VAL cc_start: 0.9135 (p) cc_final: 0.8783 (p) REVERT: B 2251 MET cc_start: 0.8999 (tpp) cc_final: 0.8702 (tpp) REVERT: B 2338 PHE cc_start: 0.8713 (m-10) cc_final: 0.8320 (m-80) REVERT: B 2445 GLN cc_start: 0.5004 (tt0) cc_final: 0.4700 (tt0) REVERT: B 2503 MET cc_start: 0.8443 (mmm) cc_final: 0.8160 (mmt) REVERT: B 2511 TYR cc_start: 0.7385 (m-80) cc_final: 0.6549 (m-80) REVERT: B 2531 MET cc_start: 0.6876 (tpp) cc_final: 0.6157 (tpt) REVERT: B 3626 ARG cc_start: 0.7955 (ttt-90) cc_final: 0.7371 (tpt170) REVERT: B 3827 ILE cc_start: 0.9167 (mm) cc_final: 0.8911 (mm) REVERT: B 3831 MET cc_start: 0.7231 (mmt) cc_final: 0.6839 (mmt) REVERT: B 3837 LEU cc_start: 0.7918 (tt) cc_final: 0.7479 (pp) REVERT: B 3846 ASN cc_start: 0.8665 (p0) cc_final: 0.8460 (p0) REVERT: B 3922 GLN cc_start: 0.8969 (tm-30) cc_final: 0.8656 (tm-30) REVERT: B 3950 MET cc_start: 0.8472 (mmt) cc_final: 0.8015 (mmt) REVERT: B 4059 MET cc_start: 0.6646 (mpp) cc_final: 0.6186 (mpp) REVERT: B 4183 ARG cc_start: 0.6788 (mmt180) cc_final: 0.6188 (mmp80) REVERT: B 4232 PHE cc_start: 0.7825 (t80) cc_final: 0.7527 (t80) REVERT: B 4233 CYS cc_start: 0.8793 (m) cc_final: 0.8544 (m) REVERT: B 4705 ASN cc_start: 0.7693 (t0) cc_final: 0.7439 (p0) REVERT: B 4810 HIS cc_start: 0.8404 (m170) cc_final: 0.7569 (m170) REVERT: B 5011 MET cc_start: 0.7861 (mtp) cc_final: 0.7426 (mtm) REVERT: E 73 LEU cc_start: 0.9138 (pt) cc_final: 0.8850 (pt) REVERT: E 134 ASP cc_start: 0.6135 (m-30) cc_final: 0.5890 (m-30) REVERT: E 200 TRP cc_start: 0.7440 (m100) cc_final: 0.6150 (m100) REVERT: E 269 TRP cc_start: 0.7782 (m100) cc_final: 0.6680 (m100) REVERT: E 340 LYS cc_start: 0.8267 (ttmt) cc_final: 0.7850 (mttp) REVERT: E 347 PHE cc_start: 0.7671 (m-80) cc_final: 0.7028 (m-10) REVERT: E 453 GLU cc_start: 0.8776 (tp30) cc_final: 0.8541 (tp30) REVERT: E 474 ARG cc_start: 0.8472 (mtm-85) cc_final: 0.7925 (mtm-85) REVERT: E 483 MET cc_start: 0.6068 (ttt) cc_final: 0.5505 (tpt) REVERT: E 485 SER cc_start: 0.8587 (m) cc_final: 0.8260 (p) REVERT: E 495 ASN cc_start: 0.8639 (t0) cc_final: 0.8248 (t0) REVERT: E 562 GLU cc_start: 0.8111 (tt0) cc_final: 0.7878 (tt0) REVERT: E 665 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6457 (mt-10) REVERT: E 1005 TRP cc_start: 0.7254 (m100) cc_final: 0.6840 (m100) REVERT: E 1089 TYR cc_start: 0.8451 (t80) cc_final: 0.8166 (t80) REVERT: E 1093 GLU cc_start: 0.6586 (tp30) cc_final: 0.6176 (tm-30) REVERT: E 1152 MET cc_start: 0.8459 (mtm) cc_final: 0.8135 (mtm) REVERT: E 1494 MET cc_start: 0.7616 (mpp) cc_final: 0.7292 (mpp) REVERT: E 1678 ASN cc_start: 0.8521 (t0) cc_final: 0.8305 (t0) REVERT: E 1730 MET cc_start: 0.8587 (mmp) cc_final: 0.8084 (mmm) REVERT: E 1743 ARG cc_start: 0.8287 (mtp180) cc_final: 0.7667 (mtp85) REVERT: E 1838 GLN cc_start: 0.8994 (tt0) cc_final: 0.8218 (tp40) REVERT: E 2007 ILE cc_start: 0.6744 (mm) cc_final: 0.6306 (mm) REVERT: E 2251 MET cc_start: 0.8994 (tpp) cc_final: 0.8692 (tpp) REVERT: E 2338 PHE cc_start: 0.8723 (m-10) cc_final: 0.8319 (m-80) REVERT: E 2445 GLN cc_start: 0.5025 (tt0) cc_final: 0.4674 (tt0) REVERT: E 2511 TYR cc_start: 0.7383 (m-80) cc_final: 0.6553 (m-80) REVERT: E 2531 MET cc_start: 0.7239 (tpp) cc_final: 0.6634 (tpt) REVERT: E 3626 ARG cc_start: 0.7941 (ttt-90) cc_final: 0.7388 (tpt170) REVERT: E 3827 ILE cc_start: 0.9170 (mm) cc_final: 0.8938 (mm) REVERT: E 3831 MET cc_start: 0.7226 (mmt) cc_final: 0.6849 (mmt) REVERT: E 3846 ASN cc_start: 0.8668 (p0) cc_final: 0.8458 (p0) REVERT: E 3922 GLN cc_start: 0.8973 (tm-30) cc_final: 0.8629 (tm-30) REVERT: E 3950 MET cc_start: 0.8467 (mmt) cc_final: 0.8006 (mmt) REVERT: E 4059 MET cc_start: 0.6639 (mpp) cc_final: 0.6178 (mpp) REVERT: E 4179 MET cc_start: 0.8325 (ttp) cc_final: 0.8124 (ttp) REVERT: E 4183 ARG cc_start: 0.6778 (mmt180) cc_final: 0.6179 (mmp80) REVERT: E 4232 PHE cc_start: 0.7827 (t80) cc_final: 0.7535 (t80) REVERT: E 4233 CYS cc_start: 0.8783 (m) cc_final: 0.8536 (m) REVERT: E 4705 ASN cc_start: 0.7699 (t0) cc_final: 0.7442 (p0) REVERT: E 4810 HIS cc_start: 0.8402 (m170) cc_final: 0.7563 (m170) REVERT: E 4877 MET cc_start: 0.8632 (tpt) cc_final: 0.8361 (tpp) REVERT: E 5011 MET cc_start: 0.7844 (mtp) cc_final: 0.7417 (mtm) REVERT: H 73 LEU cc_start: 0.9139 (pt) cc_final: 0.8846 (pt) REVERT: H 134 ASP cc_start: 0.6123 (m-30) cc_final: 0.5907 (m-30) REVERT: H 269 TRP cc_start: 0.7848 (m100) cc_final: 0.6615 (m100) REVERT: H 340 LYS cc_start: 0.8263 (ttmt) cc_final: 0.7846 (mttp) REVERT: H 347 PHE cc_start: 0.7676 (m-80) cc_final: 0.7040 (m-10) REVERT: H 474 ARG cc_start: 0.8592 (mtm180) cc_final: 0.7743 (mtm-85) REVERT: H 483 MET cc_start: 0.6064 (ttt) cc_final: 0.5509 (tpt) REVERT: H 485 SER cc_start: 0.8592 (m) cc_final: 0.8285 (p) REVERT: H 495 ASN cc_start: 0.8635 (t0) cc_final: 0.8264 (t0) REVERT: H 562 GLU cc_start: 0.8111 (tt0) cc_final: 0.7887 (tt0) REVERT: H 1005 TRP cc_start: 0.7264 (m100) cc_final: 0.6859 (m100) REVERT: H 1089 TYR cc_start: 0.8457 (t80) cc_final: 0.8166 (t80) REVERT: H 1093 GLU cc_start: 0.6617 (tp30) cc_final: 0.6191 (tm-30) REVERT: H 1152 MET cc_start: 0.8451 (mtm) cc_final: 0.8132 (mtm) REVERT: H 1179 PHE cc_start: 0.8703 (m-10) cc_final: 0.8500 (m-10) REVERT: H 1494 MET cc_start: 0.7615 (mpp) cc_final: 0.7291 (mpp) REVERT: H 1678 ASN cc_start: 0.8512 (t0) cc_final: 0.8308 (t0) REVERT: H 1730 MET cc_start: 0.8586 (mmp) cc_final: 0.8085 (mmm) REVERT: H 1743 ARG cc_start: 0.8238 (mtp180) cc_final: 0.7616 (mtp85) REVERT: H 1838 GLN cc_start: 0.8992 (tt0) cc_final: 0.8219 (tp40) REVERT: H 2103 VAL cc_start: 0.9133 (p) cc_final: 0.8784 (p) REVERT: H 2251 MET cc_start: 0.9002 (tpp) cc_final: 0.8706 (tpp) REVERT: H 2338 PHE cc_start: 0.8713 (m-10) cc_final: 0.8314 (m-80) REVERT: H 2445 GLN cc_start: 0.5035 (tt0) cc_final: 0.4691 (tt0) REVERT: H 2511 TYR cc_start: 0.7384 (m-80) cc_final: 0.6548 (m-80) REVERT: H 2531 MET cc_start: 0.6859 (tpp) cc_final: 0.6145 (tpt) REVERT: H 3626 ARG cc_start: 0.7965 (ttt-90) cc_final: 0.7371 (tpt170) REVERT: H 3827 ILE cc_start: 0.9165 (mm) cc_final: 0.8917 (mm) REVERT: H 3831 MET cc_start: 0.7218 (mmt) cc_final: 0.6846 (mmt) REVERT: H 3846 ASN cc_start: 0.8669 (p0) cc_final: 0.8463 (p0) REVERT: H 3922 GLN cc_start: 0.8967 (tm-30) cc_final: 0.8624 (tm-30) REVERT: H 3950 MET cc_start: 0.8472 (mmt) cc_final: 0.8018 (mmt) REVERT: H 4059 MET cc_start: 0.6645 (mpp) cc_final: 0.6184 (mpp) REVERT: H 4183 ARG cc_start: 0.6782 (mmt180) cc_final: 0.6182 (mmp80) REVERT: H 4705 ASN cc_start: 0.7702 (t0) cc_final: 0.7439 (p0) REVERT: H 4810 HIS cc_start: 0.8403 (m170) cc_final: 0.7558 (m170) REVERT: H 5011 MET cc_start: 0.7857 (mtp) cc_final: 0.7420 (mtm) REVERT: K 73 LEU cc_start: 0.9135 (pt) cc_final: 0.8846 (pt) REVERT: K 134 ASP cc_start: 0.6129 (m-30) cc_final: 0.5898 (m-30) REVERT: K 269 TRP cc_start: 0.7848 (m100) cc_final: 0.6612 (m100) REVERT: K 340 LYS cc_start: 0.8266 (ttmt) cc_final: 0.7848 (mttp) REVERT: K 347 PHE cc_start: 0.7662 (m-80) cc_final: 0.7025 (m-10) REVERT: K 474 ARG cc_start: 0.8473 (mtm-85) cc_final: 0.7927 (mtm-85) REVERT: K 483 MET cc_start: 0.6067 (ttt) cc_final: 0.5509 (tpt) REVERT: K 485 SER cc_start: 0.8587 (m) cc_final: 0.8270 (p) REVERT: K 562 GLU cc_start: 0.8111 (tt0) cc_final: 0.7893 (tt0) REVERT: K 1005 TRP cc_start: 0.7255 (m100) cc_final: 0.6846 (m100) REVERT: K 1089 TYR cc_start: 0.8462 (t80) cc_final: 0.8168 (t80) REVERT: K 1093 GLU cc_start: 0.6576 (tp30) cc_final: 0.6177 (tm-30) REVERT: K 1115 LEU cc_start: 0.9172 (tp) cc_final: 0.8809 (tp) REVERT: K 1133 HIS cc_start: 0.7781 (t70) cc_final: 0.7568 (t-170) REVERT: K 1152 MET cc_start: 0.8457 (mtm) cc_final: 0.8128 (mtm) REVERT: K 1494 MET cc_start: 0.7611 (mpp) cc_final: 0.7288 (mpp) REVERT: K 1730 MET cc_start: 0.8584 (mmp) cc_final: 0.8086 (mmm) REVERT: K 1743 ARG cc_start: 0.8287 (mtp180) cc_final: 0.7665 (mtp85) REVERT: K 1838 GLN cc_start: 0.8993 (tt0) cc_final: 0.8238 (tp40) REVERT: K 2007 ILE cc_start: 0.6739 (mm) cc_final: 0.6302 (mm) REVERT: K 2193 TYR cc_start: 0.8248 (m-10) cc_final: 0.8038 (m-10) REVERT: K 2251 MET cc_start: 0.9000 (tpp) cc_final: 0.8696 (tpp) REVERT: K 2338 PHE cc_start: 0.8722 (m-10) cc_final: 0.8322 (m-80) REVERT: K 2445 GLN cc_start: 0.5024 (tt0) cc_final: 0.4737 (tt0) REVERT: K 2511 TYR cc_start: 0.7391 (m-80) cc_final: 0.6559 (m-80) REVERT: K 2531 MET cc_start: 0.6877 (tpp) cc_final: 0.6150 (tpt) REVERT: K 3626 ARG cc_start: 0.7944 (ttt-90) cc_final: 0.7396 (tpt170) REVERT: K 3827 ILE cc_start: 0.9169 (mm) cc_final: 0.8915 (mm) REVERT: K 3831 MET cc_start: 0.7216 (mmt) cc_final: 0.6830 (mmt) REVERT: K 3837 LEU cc_start: 0.7926 (tt) cc_final: 0.7488 (pp) REVERT: K 3846 ASN cc_start: 0.8670 (p0) cc_final: 0.8460 (p0) REVERT: K 3922 GLN cc_start: 0.8977 (tm-30) cc_final: 0.8663 (tm-30) REVERT: K 3950 MET cc_start: 0.8475 (mmt) cc_final: 0.8018 (mmt) REVERT: K 4059 MET cc_start: 0.6644 (mpp) cc_final: 0.6189 (mpp) REVERT: K 4183 ARG cc_start: 0.6789 (mmt180) cc_final: 0.6186 (mmp80) REVERT: K 4232 PHE cc_start: 0.7826 (t80) cc_final: 0.7525 (t80) REVERT: K 4233 CYS cc_start: 0.8788 (m) cc_final: 0.8542 (m) REVERT: K 4705 ASN cc_start: 0.7699 (t0) cc_final: 0.7441 (p0) REVERT: K 4810 HIS cc_start: 0.8412 (m170) cc_final: 0.7568 (m170) REVERT: K 4877 MET cc_start: 0.8633 (tpt) cc_final: 0.8362 (tpp) REVERT: K 5011 MET cc_start: 0.7856 (mtp) cc_final: 0.7426 (mtm) outliers start: 0 outliers final: 0 residues processed: 2433 average time/residue: 0.8456 time to fit residues: 3718.3773 Evaluate side-chains 2142 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2142 time to evaluate : 8.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 1507 optimal weight: 4.9990 chunk 176 optimal weight: 3.9990 chunk 890 optimal weight: 5.9990 chunk 1141 optimal weight: 4.9990 chunk 884 optimal weight: 8.9990 chunk 1316 optimal weight: 9.9990 chunk 873 optimal weight: 0.7980 chunk 1557 optimal weight: 10.0000 chunk 974 optimal weight: 3.9990 chunk 949 optimal weight: 10.0000 chunk 719 optimal weight: 0.7980 overall best weight: 2.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 GLN ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1144 GLN ** B1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1761 HIS ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3643 HIS ** B3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3761 GLN B3766 HIS B3955 GLN ** B3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B5001 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 23 GLN ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 399 GLN E 495 ASN E 634 GLN E 647 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1144 GLN E1761 HIS ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3643 HIS ** E3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3761 GLN E3766 HIS E3955 GLN ** E3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E5001 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 23 GLN ** H 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 634 GLN H 812 HIS ** H1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H1144 GLN ** H1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H1761 HIS ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3643 HIS ** H3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3761 GLN H3766 HIS H3955 GLN ** H3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H5001 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 23 GLN ** K 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 647 ASN ** K1688 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K1761 HIS ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3643 HIS ** K3696 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3761 GLN K3766 HIS K3955 GLN ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K5001 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7218 moved from start: 0.4165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.075 114504 Z= 0.359 Angle : 0.689 11.834 156456 Z= 0.352 Chirality : 0.043 0.263 18752 Planarity : 0.005 0.073 20312 Dihedral : 4.091 30.589 17024 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 11.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.74 % Favored : 95.26 % Rotamer: Outliers : 0.11 % Allowed : 1.81 % Favored : 98.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -0.47 (0.07), residues: 14516 helix: 0.66 (0.06), residues: 6732 sheet: -1.20 (0.13), residues: 1356 loop : -1.11 (0.08), residues: 6428 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP H3930 HIS 0.014 0.002 HIS E 218 PHE 0.062 0.003 PHE L 69 TYR 0.026 0.002 TYR B1734 ARG 0.009 0.001 ARG H4911 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2385 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2375 time to evaluate : 9.312 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: B 17 ASP cc_start: 0.8529 (t0) cc_final: 0.8049 (t0) REVERT: B 73 LEU cc_start: 0.9188 (pt) cc_final: 0.8811 (pt) REVERT: B 164 ARG cc_start: 0.8995 (mmt90) cc_final: 0.8693 (mmt-90) REVERT: B 168 ASP cc_start: 0.7968 (p0) cc_final: 0.7640 (p0) REVERT: B 269 TRP cc_start: 0.7875 (m100) cc_final: 0.6713 (m100) REVERT: B 347 PHE cc_start: 0.7605 (m-80) cc_final: 0.6981 (m-10) REVERT: B 474 ARG cc_start: 0.8666 (mtm180) cc_final: 0.7843 (mtm-85) REVERT: B 483 MET cc_start: 0.6186 (ttt) cc_final: 0.5576 (tpt) REVERT: B 485 SER cc_start: 0.8682 (m) cc_final: 0.7823 (p) REVERT: B 665 GLU cc_start: 0.7036 (mt-10) cc_final: 0.6661 (mt-10) REVERT: B 1005 TRP cc_start: 0.7338 (m100) cc_final: 0.6985 (m100) REVERT: B 1089 TYR cc_start: 0.8454 (t80) cc_final: 0.8225 (t80) REVERT: B 1093 GLU cc_start: 0.6744 (tp30) cc_final: 0.6187 (tm-30) REVERT: B 1152 MET cc_start: 0.8626 (mtm) cc_final: 0.8052 (mtm) REVERT: B 1179 PHE cc_start: 0.8740 (m-10) cc_final: 0.8537 (m-10) REVERT: B 1467 THR cc_start: 0.8419 (p) cc_final: 0.8137 (p) REVERT: B 1743 ARG cc_start: 0.8320 (mtp180) cc_final: 0.7920 (mmm160) REVERT: B 2226 PHE cc_start: 0.8094 (m-80) cc_final: 0.7884 (m-80) REVERT: B 2251 MET cc_start: 0.9014 (tpp) cc_final: 0.8800 (tpp) REVERT: B 2338 PHE cc_start: 0.8786 (m-10) cc_final: 0.8450 (m-80) REVERT: B 2460 SER cc_start: 0.9108 (m) cc_final: 0.8476 (t) REVERT: B 2503 MET cc_start: 0.8381 (mmm) cc_final: 0.8083 (mmt) REVERT: B 2511 TYR cc_start: 0.7555 (m-80) cc_final: 0.6600 (m-80) REVERT: B 2531 MET cc_start: 0.7051 (tpp) cc_final: 0.6333 (tpt) REVERT: B 3626 ARG cc_start: 0.8136 (ttt-90) cc_final: 0.7606 (tpt170) REVERT: B 3827 ILE cc_start: 0.9104 (mm) cc_final: 0.8778 (mm) REVERT: B 3909 ASN cc_start: 0.8672 (t0) cc_final: 0.8313 (t0) REVERT: B 3922 GLN cc_start: 0.9024 (tm-30) cc_final: 0.8713 (tm-30) REVERT: B 3950 MET cc_start: 0.8441 (mmt) cc_final: 0.7873 (mmt) REVERT: B 4179 MET cc_start: 0.8597 (ttp) cc_final: 0.7867 (tmm) REVERT: B 4183 ARG cc_start: 0.6599 (mmt180) cc_final: 0.6100 (mmp80) REVERT: B 4233 CYS cc_start: 0.8829 (m) cc_final: 0.8577 (m) REVERT: B 4829 THR cc_start: 0.7662 (p) cc_final: 0.7453 (t) REVERT: B 4877 MET cc_start: 0.8688 (tpt) cc_final: 0.8359 (tpp) REVERT: B 4910 TYR cc_start: 0.7559 (m-80) cc_final: 0.6334 (t80) REVERT: B 5011 MET cc_start: 0.7793 (mtp) cc_final: 0.7300 (tpp) REVERT: E 17 ASP cc_start: 0.8538 (t0) cc_final: 0.8055 (t0) REVERT: E 73 LEU cc_start: 0.9183 (pt) cc_final: 0.8809 (pt) REVERT: E 164 ARG cc_start: 0.8996 (mmt90) cc_final: 0.8695 (mmt-90) REVERT: E 168 ASP cc_start: 0.7980 (p0) cc_final: 0.7648 (p0) REVERT: E 269 TRP cc_start: 0.7962 (m100) cc_final: 0.6811 (m100) REVERT: E 347 PHE cc_start: 0.7656 (m-80) cc_final: 0.7031 (m-10) REVERT: E 474 ARG cc_start: 0.8608 (mtm-85) cc_final: 0.7884 (mtm-85) REVERT: E 483 MET cc_start: 0.6221 (ttt) cc_final: 0.5597 (tpt) REVERT: E 485 SER cc_start: 0.8675 (m) cc_final: 0.7818 (p) REVERT: E 1005 TRP cc_start: 0.7332 (m100) cc_final: 0.6975 (m100) REVERT: E 1089 TYR cc_start: 0.8454 (t80) cc_final: 0.8215 (t80) REVERT: E 1093 GLU cc_start: 0.6750 (tp30) cc_final: 0.6195 (tm-30) REVERT: E 1152 MET cc_start: 0.8623 (mtm) cc_final: 0.8045 (mtm) REVERT: E 1179 PHE cc_start: 0.8708 (m-10) cc_final: 0.8499 (m-10) REVERT: E 1467 THR cc_start: 0.8440 (p) cc_final: 0.8151 (p) REVERT: E 1743 ARG cc_start: 0.8318 (mtp180) cc_final: 0.7787 (mtp85) REVERT: E 2226 PHE cc_start: 0.8097 (m-80) cc_final: 0.7856 (m-80) REVERT: E 2251 MET cc_start: 0.9019 (tpp) cc_final: 0.8783 (tpp) REVERT: E 2338 PHE cc_start: 0.8786 (m-10) cc_final: 0.8448 (m-80) REVERT: E 2460 SER cc_start: 0.9099 (m) cc_final: 0.8477 (t) REVERT: E 2511 TYR cc_start: 0.7594 (m-80) cc_final: 0.6646 (m-80) REVERT: E 2531 MET cc_start: 0.7302 (tpp) cc_final: 0.6659 (tpt) REVERT: E 3626 ARG cc_start: 0.8203 (ttt-90) cc_final: 0.7611 (tpt170) REVERT: E 3827 ILE cc_start: 0.9097 (mm) cc_final: 0.8810 (mm) REVERT: E 3909 ASN cc_start: 0.8683 (t0) cc_final: 0.8314 (t0) REVERT: E 3950 MET cc_start: 0.8427 (mmt) cc_final: 0.7894 (mmt) REVERT: E 4179 MET cc_start: 0.8459 (ttp) cc_final: 0.7907 (tmm) REVERT: E 4183 ARG cc_start: 0.6597 (mmt180) cc_final: 0.6089 (mmp80) REVERT: E 4233 CYS cc_start: 0.8823 (m) cc_final: 0.8574 (m) REVERT: E 4829 THR cc_start: 0.7661 (p) cc_final: 0.7443 (t) REVERT: E 4877 MET cc_start: 0.8688 (tpt) cc_final: 0.8362 (tpp) REVERT: E 4910 TYR cc_start: 0.7559 (m-80) cc_final: 0.6337 (t80) REVERT: E 5011 MET cc_start: 0.7786 (mtp) cc_final: 0.7301 (tpp) REVERT: H 17 ASP cc_start: 0.8528 (t0) cc_final: 0.8043 (t0) REVERT: H 73 LEU cc_start: 0.9187 (pt) cc_final: 0.8812 (pt) REVERT: H 164 ARG cc_start: 0.8994 (mmt90) cc_final: 0.8686 (mmt-90) REVERT: H 269 TRP cc_start: 0.7962 (m100) cc_final: 0.6757 (m100) REVERT: H 347 PHE cc_start: 0.7654 (m-80) cc_final: 0.7035 (m-10) REVERT: H 474 ARG cc_start: 0.8643 (mtm180) cc_final: 0.7784 (mtm-85) REVERT: H 483 MET cc_start: 0.6239 (ttt) cc_final: 0.5603 (tpt) REVERT: H 485 SER cc_start: 0.8682 (m) cc_final: 0.7827 (p) REVERT: H 1005 TRP cc_start: 0.7338 (m100) cc_final: 0.6984 (m100) REVERT: H 1089 TYR cc_start: 0.8453 (t80) cc_final: 0.8221 (t80) REVERT: H 1093 GLU cc_start: 0.6831 (tp30) cc_final: 0.6283 (tm-30) REVERT: H 1152 MET cc_start: 0.8627 (mtm) cc_final: 0.8051 (mtm) REVERT: H 1179 PHE cc_start: 0.8742 (m-10) cc_final: 0.8542 (m-10) REVERT: H 1743 ARG cc_start: 0.8319 (mtp180) cc_final: 0.7920 (mmm160) REVERT: H 2226 PHE cc_start: 0.8095 (m-80) cc_final: 0.7883 (m-80) REVERT: H 2251 MET cc_start: 0.9016 (tpp) cc_final: 0.8802 (tpp) REVERT: H 2338 PHE cc_start: 0.8786 (m-10) cc_final: 0.8449 (m-80) REVERT: H 2460 SER cc_start: 0.9082 (m) cc_final: 0.8459 (t) REVERT: H 2511 TYR cc_start: 0.7565 (m-80) cc_final: 0.6616 (m-80) REVERT: H 2531 MET cc_start: 0.7052 (tpp) cc_final: 0.6310 (tpt) REVERT: H 3626 ARG cc_start: 0.8137 (ttt-90) cc_final: 0.7597 (tpt170) REVERT: H 3827 ILE cc_start: 0.9086 (mm) cc_final: 0.8776 (mm) REVERT: H 3909 ASN cc_start: 0.8677 (t0) cc_final: 0.8316 (t0) REVERT: H 3950 MET cc_start: 0.8429 (mmt) cc_final: 0.7877 (mmt) REVERT: H 4179 MET cc_start: 0.8606 (ttp) cc_final: 0.7877 (tmm) REVERT: H 4183 ARG cc_start: 0.6609 (mmt180) cc_final: 0.6105 (mmp80) REVERT: H 4232 PHE cc_start: 0.7815 (t80) cc_final: 0.7571 (t80) REVERT: H 4233 CYS cc_start: 0.9031 (m) cc_final: 0.8754 (m) REVERT: H 4829 THR cc_start: 0.7664 (p) cc_final: 0.7445 (t) REVERT: H 4877 MET cc_start: 0.8663 (tpt) cc_final: 0.8328 (tpp) REVERT: H 5011 MET cc_start: 0.7791 (mtp) cc_final: 0.7302 (tpp) REVERT: K 17 ASP cc_start: 0.8539 (t0) cc_final: 0.8052 (t0) REVERT: K 73 LEU cc_start: 0.9180 (pt) cc_final: 0.8808 (pt) REVERT: K 164 ARG cc_start: 0.8994 (mmt90) cc_final: 0.8690 (mmt-90) REVERT: K 269 TRP cc_start: 0.7964 (m100) cc_final: 0.6766 (m100) REVERT: K 347 PHE cc_start: 0.7647 (m-80) cc_final: 0.7037 (m-10) REVERT: K 474 ARG cc_start: 0.8614 (mtm-85) cc_final: 0.7886 (mtm-85) REVERT: K 483 MET cc_start: 0.6228 (ttt) cc_final: 0.5603 (tpt) REVERT: K 485 SER cc_start: 0.8687 (m) cc_final: 0.7832 (p) REVERT: K 1005 TRP cc_start: 0.7328 (m100) cc_final: 0.6975 (m100) REVERT: K 1089 TYR cc_start: 0.8454 (t80) cc_final: 0.8224 (t80) REVERT: K 1093 GLU cc_start: 0.6743 (tp30) cc_final: 0.6189 (tm-30) REVERT: K 1133 HIS cc_start: 0.8019 (t70) cc_final: 0.7752 (t-170) REVERT: K 1152 MET cc_start: 0.8621 (mtm) cc_final: 0.8045 (mtm) REVERT: K 1251 GLU cc_start: 0.8196 (mm-30) cc_final: 0.7995 (mm-30) REVERT: K 1467 THR cc_start: 0.8438 (p) cc_final: 0.8148 (p) REVERT: K 1743 ARG cc_start: 0.8318 (mtp180) cc_final: 0.7790 (mtp85) REVERT: K 2226 PHE cc_start: 0.8096 (m-80) cc_final: 0.7855 (m-80) REVERT: K 2251 MET cc_start: 0.9022 (tpp) cc_final: 0.8789 (tpp) REVERT: K 2338 PHE cc_start: 0.8785 (m-10) cc_final: 0.8449 (m-80) REVERT: K 2460 SER cc_start: 0.9100 (m) cc_final: 0.8483 (t) REVERT: K 2511 TYR cc_start: 0.7574 (m-80) cc_final: 0.6607 (m-80) REVERT: K 2531 MET cc_start: 0.7046 (tpp) cc_final: 0.6301 (tpt) REVERT: K 3626 ARG cc_start: 0.8219 (ttt-90) cc_final: 0.7633 (tpt170) REVERT: K 3827 ILE cc_start: 0.9082 (mm) cc_final: 0.8781 (mm) REVERT: K 3950 MET cc_start: 0.8427 (mmt) cc_final: 0.7897 (mmt) REVERT: K 4179 MET cc_start: 0.8596 (ttp) cc_final: 0.7877 (tmm) REVERT: K 4183 ARG cc_start: 0.6601 (mmt180) cc_final: 0.6101 (mmp80) REVERT: K 4233 CYS cc_start: 0.8829 (m) cc_final: 0.8575 (m) REVERT: K 4829 THR cc_start: 0.7667 (p) cc_final: 0.7451 (t) REVERT: K 4877 MET cc_start: 0.8664 (tpt) cc_final: 0.8328 (tpp) REVERT: K 5011 MET cc_start: 0.7792 (mtp) cc_final: 0.7314 (tpp) outliers start: 10 outliers final: 4 residues processed: 2381 average time/residue: 0.8836 time to fit residues: 3808.0488 Evaluate side-chains 2083 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2079 time to evaluate : 8.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 963 optimal weight: 0.8980 chunk 622 optimal weight: 4.9990 chunk 930 optimal weight: 0.6980 chunk 469 optimal weight: 0.9990 chunk 306 optimal weight: 0.9990 chunk 301 optimal weight: 2.9990 chunk 990 optimal weight: 0.7980 chunk 1061 optimal weight: 6.9990 chunk 770 optimal weight: 7.9990 chunk 145 optimal weight: 3.9990 chunk 1224 optimal weight: 4.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN B 23 GLN ** B 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 618 GLN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1679 ASN B2128 GLN ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3761 GLN ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3955 GLN ** B3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B4125 ASN ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 ASN ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 218 HIS E 399 GLN E 618 GLN E 647 ASN ** E1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1679 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2128 GLN ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3761 GLN E3955 GLN ** E3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 94 ASN ** H 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 218 HIS H 618 GLN ** H1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H1679 ASN H2128 GLN ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3761 GLN H3955 GLN ** H3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 ASN ** K 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 218 HIS K 399 GLN K 618 GLN K 634 GLN K 647 ASN K1679 ASN K2128 GLN ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3761 GLN K3955 GLN ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7104 moved from start: 0.4145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 114504 Z= 0.166 Angle : 0.558 16.054 156456 Z= 0.276 Chirality : 0.039 0.267 18752 Planarity : 0.004 0.047 20312 Dihedral : 3.683 35.346 17024 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 0.02 % Allowed : 0.51 % Favored : 99.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: -0.06 (0.07), residues: 14516 helix: 1.00 (0.06), residues: 6760 sheet: -0.95 (0.14), residues: 1300 loop : -0.93 (0.08), residues: 6456 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP E 882 HIS 0.006 0.001 HIS B 113 PHE 0.052 0.002 PHE I 69 TYR 0.022 0.001 TYR H4168 ARG 0.007 0.000 ARG K 125 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2425 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2423 time to evaluate : 8.808 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: B 17 ASP cc_start: 0.8505 (t0) cc_final: 0.8062 (t0) REVERT: B 73 LEU cc_start: 0.9124 (pt) cc_final: 0.8820 (pt) REVERT: B 164 ARG cc_start: 0.8965 (mmt90) cc_final: 0.8733 (mmt-90) REVERT: B 168 ASP cc_start: 0.7912 (p0) cc_final: 0.7668 (p0) REVERT: B 269 TRP cc_start: 0.7889 (m100) cc_final: 0.6607 (m100) REVERT: B 347 PHE cc_start: 0.7498 (m-80) cc_final: 0.6836 (m-10) REVERT: B 453 GLU cc_start: 0.8725 (tp30) cc_final: 0.8474 (tp30) REVERT: B 483 MET cc_start: 0.6036 (ttt) cc_final: 0.5665 (tpt) REVERT: B 485 SER cc_start: 0.8604 (m) cc_final: 0.7973 (p) REVERT: B 562 GLU cc_start: 0.8109 (tt0) cc_final: 0.7855 (tt0) REVERT: B 665 GLU cc_start: 0.7123 (mt-10) cc_final: 0.6702 (mt-10) REVERT: B 1005 TRP cc_start: 0.7296 (m100) cc_final: 0.7003 (m100) REVERT: B 1093 GLU cc_start: 0.6625 (tp30) cc_final: 0.6200 (tm-30) REVERT: B 1152 MET cc_start: 0.8352 (mtm) cc_final: 0.7999 (mtm) REVERT: B 1467 THR cc_start: 0.8468 (p) cc_final: 0.8155 (p) REVERT: B 1579 MET cc_start: 0.7976 (ptm) cc_final: 0.7493 (ttm) REVERT: B 1743 ARG cc_start: 0.8211 (mtp180) cc_final: 0.7583 (mtp85) REVERT: B 1811 LYS cc_start: 0.6657 (mmtt) cc_final: 0.6313 (mmtt) REVERT: B 1838 GLN cc_start: 0.8963 (tt0) cc_final: 0.8298 (tp40) REVERT: B 1852 MET cc_start: 0.8841 (mpp) cc_final: 0.8356 (mpp) REVERT: B 2007 ILE cc_start: 0.6850 (mm) cc_final: 0.6239 (mm) REVERT: B 2103 VAL cc_start: 0.9095 (p) cc_final: 0.8777 (p) REVERT: B 2338 PHE cc_start: 0.8742 (m-10) cc_final: 0.8402 (m-80) REVERT: B 2445 GLN cc_start: 0.4898 (tt0) cc_final: 0.4652 (tt0) REVERT: B 2460 SER cc_start: 0.8958 (m) cc_final: 0.8291 (t) REVERT: B 2511 TYR cc_start: 0.7371 (m-80) cc_final: 0.6558 (m-80) REVERT: B 2531 MET cc_start: 0.7002 (tpp) cc_final: 0.6269 (tpt) REVERT: B 3626 ARG cc_start: 0.8007 (ttt-90) cc_final: 0.7450 (tpt170) REVERT: B 3761 GLN cc_start: 0.8049 (mt0) cc_final: 0.7746 (tp-100) REVERT: B 3827 ILE cc_start: 0.9080 (mm) cc_final: 0.8777 (mm) REVERT: B 3831 MET cc_start: 0.8153 (mmm) cc_final: 0.7719 (mmm) REVERT: B 3846 ASN cc_start: 0.8580 (p0) cc_final: 0.8345 (p0) REVERT: B 3922 GLN cc_start: 0.8997 (tm-30) cc_final: 0.8620 (tm-30) REVERT: B 3950 MET cc_start: 0.8471 (mmt) cc_final: 0.7793 (mmt) REVERT: B 4152 ASP cc_start: 0.5067 (t70) cc_final: 0.4816 (t70) REVERT: B 4179 MET cc_start: 0.8509 (ttp) cc_final: 0.7818 (tmm) REVERT: B 4183 ARG cc_start: 0.6603 (mmt180) cc_final: 0.6117 (mmp80) REVERT: B 4674 GLU cc_start: 0.7195 (pt0) cc_final: 0.6748 (mm-30) REVERT: B 4910 TYR cc_start: 0.7334 (m-80) cc_final: 0.6451 (t80) REVERT: B 5001 HIS cc_start: 0.8423 (m90) cc_final: 0.8098 (m-70) REVERT: B 5011 MET cc_start: 0.7846 (mtp) cc_final: 0.7290 (mtm) REVERT: E 17 ASP cc_start: 0.8476 (t0) cc_final: 0.8006 (t0) REVERT: E 73 LEU cc_start: 0.9117 (pt) cc_final: 0.8810 (pt) REVERT: E 134 ASP cc_start: 0.6214 (m-30) cc_final: 0.6010 (m-30) REVERT: E 164 ARG cc_start: 0.8973 (mmt90) cc_final: 0.8740 (mmt-90) REVERT: E 168 ASP cc_start: 0.7928 (p0) cc_final: 0.7673 (p0) REVERT: E 269 TRP cc_start: 0.7891 (m100) cc_final: 0.6597 (m100) REVERT: E 347 PHE cc_start: 0.7569 (m-80) cc_final: 0.6930 (m-10) REVERT: E 453 GLU cc_start: 0.8699 (tp30) cc_final: 0.8459 (tp30) REVERT: E 474 ARG cc_start: 0.8431 (mtm-85) cc_final: 0.7892 (mtm-85) REVERT: E 483 MET cc_start: 0.6053 (ttt) cc_final: 0.5683 (tpt) REVERT: E 485 SER cc_start: 0.8605 (m) cc_final: 0.7973 (p) REVERT: E 562 GLU cc_start: 0.8105 (tt0) cc_final: 0.7847 (tt0) REVERT: E 565 TYR cc_start: 0.8372 (t80) cc_final: 0.8167 (t80) REVERT: E 665 GLU cc_start: 0.6696 (mt-10) cc_final: 0.5802 (mt-10) REVERT: E 1005 TRP cc_start: 0.7283 (m100) cc_final: 0.7016 (m100) REVERT: E 1093 GLU cc_start: 0.6634 (tp30) cc_final: 0.6204 (tm-30) REVERT: E 1152 MET cc_start: 0.8319 (mtm) cc_final: 0.7988 (mtm) REVERT: E 1579 MET cc_start: 0.7959 (ptm) cc_final: 0.7501 (ttm) REVERT: E 1743 ARG cc_start: 0.8210 (mtp180) cc_final: 0.7580 (mtp85) REVERT: E 1838 GLN cc_start: 0.9001 (tt0) cc_final: 0.8304 (tp40) REVERT: E 1852 MET cc_start: 0.8834 (mpp) cc_final: 0.8347 (mpp) REVERT: E 2338 PHE cc_start: 0.8738 (m-10) cc_final: 0.8407 (m-80) REVERT: E 2445 GLN cc_start: 0.4934 (tt0) cc_final: 0.4611 (tt0) REVERT: E 2460 SER cc_start: 0.8950 (m) cc_final: 0.8283 (t) REVERT: E 2511 TYR cc_start: 0.7366 (m-80) cc_final: 0.6539 (m-80) REVERT: E 2531 MET cc_start: 0.7365 (tpp) cc_final: 0.6810 (tpt) REVERT: E 3626 ARG cc_start: 0.7974 (ttt-90) cc_final: 0.7429 (tpt170) REVERT: E 3761 GLN cc_start: 0.8052 (mt0) cc_final: 0.7757 (tp-100) REVERT: E 3827 ILE cc_start: 0.9070 (mm) cc_final: 0.8782 (mm) REVERT: E 3831 MET cc_start: 0.8097 (mmm) cc_final: 0.7674 (mmm) REVERT: E 3846 ASN cc_start: 0.8587 (p0) cc_final: 0.8341 (p0) REVERT: E 3909 ASN cc_start: 0.8212 (t0) cc_final: 0.7659 (t0) REVERT: E 3922 GLN cc_start: 0.8934 (tm-30) cc_final: 0.8545 (tm-30) REVERT: E 3950 MET cc_start: 0.8486 (mmt) cc_final: 0.7811 (mmt) REVERT: E 4152 ASP cc_start: 0.5069 (t70) cc_final: 0.4822 (t70) REVERT: E 4183 ARG cc_start: 0.6659 (mmt180) cc_final: 0.6110 (mmp80) REVERT: E 4233 CYS cc_start: 0.8774 (m) cc_final: 0.8571 (m) REVERT: E 4674 GLU cc_start: 0.7196 (pt0) cc_final: 0.6748 (mm-30) REVERT: E 4910 TYR cc_start: 0.7342 (m-80) cc_final: 0.6457 (t80) REVERT: E 5001 HIS cc_start: 0.8418 (m90) cc_final: 0.8103 (m-70) REVERT: E 5011 MET cc_start: 0.7839 (mtp) cc_final: 0.7298 (mtm) REVERT: H 17 ASP cc_start: 0.8468 (t0) cc_final: 0.8005 (t0) REVERT: H 73 LEU cc_start: 0.9124 (pt) cc_final: 0.8818 (pt) REVERT: H 164 ARG cc_start: 0.8960 (mmt90) cc_final: 0.8730 (mmt-90) REVERT: H 168 ASP cc_start: 0.7917 (p0) cc_final: 0.7684 (p0) REVERT: H 269 TRP cc_start: 0.7796 (m100) cc_final: 0.6608 (m100) REVERT: H 347 PHE cc_start: 0.7580 (m-80) cc_final: 0.6957 (m-10) REVERT: H 453 GLU cc_start: 0.8725 (tp30) cc_final: 0.8467 (tp30) REVERT: H 474 ARG cc_start: 0.8579 (mtm180) cc_final: 0.7861 (mtm-85) REVERT: H 483 MET cc_start: 0.6046 (ttt) cc_final: 0.5691 (tpt) REVERT: H 485 SER cc_start: 0.8600 (m) cc_final: 0.7970 (p) REVERT: H 562 GLU cc_start: 0.8112 (tt0) cc_final: 0.7852 (tt0) REVERT: H 565 TYR cc_start: 0.8371 (t80) cc_final: 0.8171 (t80) REVERT: H 665 GLU cc_start: 0.6921 (mt-10) cc_final: 0.6218 (mt-10) REVERT: H 1005 TRP cc_start: 0.7289 (m100) cc_final: 0.7005 (m100) REVERT: H 1093 GLU cc_start: 0.6625 (tp30) cc_final: 0.6205 (tm-30) REVERT: H 1152 MET cc_start: 0.8346 (mtm) cc_final: 0.7996 (mtm) REVERT: H 1251 GLU cc_start: 0.8105 (mm-30) cc_final: 0.7894 (mm-30) REVERT: H 1579 MET cc_start: 0.7976 (ptm) cc_final: 0.7502 (ttm) REVERT: H 1674 CYS cc_start: 0.7877 (m) cc_final: 0.7666 (m) REVERT: H 1743 ARG cc_start: 0.8212 (mtp180) cc_final: 0.7581 (mtp85) REVERT: H 1838 GLN cc_start: 0.8991 (tt0) cc_final: 0.8305 (tp40) REVERT: H 1852 MET cc_start: 0.8824 (mpp) cc_final: 0.8347 (mpp) REVERT: H 2007 ILE cc_start: 0.6718 (mm) cc_final: 0.6262 (mm) REVERT: H 2103 VAL cc_start: 0.9079 (p) cc_final: 0.8767 (p) REVERT: H 2338 PHE cc_start: 0.8743 (m-10) cc_final: 0.8400 (m-80) REVERT: H 2445 GLN cc_start: 0.4950 (tt0) cc_final: 0.4635 (tt0) REVERT: H 2460 SER cc_start: 0.8953 (m) cc_final: 0.8287 (t) REVERT: H 2511 TYR cc_start: 0.7370 (m-80) cc_final: 0.6557 (m-80) REVERT: H 2531 MET cc_start: 0.6991 (tpp) cc_final: 0.6259 (tpt) REVERT: H 3626 ARG cc_start: 0.8017 (ttt-90) cc_final: 0.7453 (tpt170) REVERT: H 3761 GLN cc_start: 0.7967 (mt0) cc_final: 0.7698 (tp-100) REVERT: H 3827 ILE cc_start: 0.9088 (mm) cc_final: 0.8782 (mm) REVERT: H 3831 MET cc_start: 0.8157 (mmm) cc_final: 0.7724 (mmm) REVERT: H 3846 ASN cc_start: 0.8577 (p0) cc_final: 0.8336 (p0) REVERT: H 3922 GLN cc_start: 0.8964 (tm-30) cc_final: 0.8595 (tm-30) REVERT: H 3950 MET cc_start: 0.8508 (mmt) cc_final: 0.7845 (mmt) REVERT: H 4152 ASP cc_start: 0.5070 (t70) cc_final: 0.4820 (t70) REVERT: H 4179 MET cc_start: 0.8523 (ttp) cc_final: 0.7827 (tmm) REVERT: H 4183 ARG cc_start: 0.6605 (mmt180) cc_final: 0.6113 (mmp80) REVERT: H 4232 PHE cc_start: 0.7767 (t80) cc_final: 0.7467 (t80) REVERT: H 4233 CYS cc_start: 0.8924 (m) cc_final: 0.8506 (m) REVERT: H 4674 GLU cc_start: 0.7204 (pt0) cc_final: 0.6749 (mm-30) REVERT: H 4910 TYR cc_start: 0.7337 (m-80) cc_final: 0.6451 (t80) REVERT: H 5001 HIS cc_start: 0.8415 (m90) cc_final: 0.8101 (m-70) REVERT: H 5011 MET cc_start: 0.7778 (mtp) cc_final: 0.7231 (mtm) REVERT: K 17 ASP cc_start: 0.8520 (t0) cc_final: 0.8062 (t0) REVERT: K 73 LEU cc_start: 0.9116 (pt) cc_final: 0.8807 (pt) REVERT: K 164 ARG cc_start: 0.8969 (mmt90) cc_final: 0.8735 (mmt-90) REVERT: K 168 ASP cc_start: 0.7932 (p0) cc_final: 0.7682 (p0) REVERT: K 269 TRP cc_start: 0.7888 (m100) cc_final: 0.6547 (m100) REVERT: K 347 PHE cc_start: 0.7570 (m-80) cc_final: 0.6956 (m-10) REVERT: K 453 GLU cc_start: 0.8697 (tp30) cc_final: 0.8441 (tp30) REVERT: K 474 ARG cc_start: 0.8440 (mtm-85) cc_final: 0.7900 (mtm-85) REVERT: K 483 MET cc_start: 0.6050 (ttt) cc_final: 0.5682 (tpt) REVERT: K 485 SER cc_start: 0.8610 (m) cc_final: 0.7979 (p) REVERT: K 562 GLU cc_start: 0.8105 (tt0) cc_final: 0.7848 (tt0) REVERT: K 565 TYR cc_start: 0.8370 (t80) cc_final: 0.8169 (t80) REVERT: K 665 GLU cc_start: 0.6898 (mt-10) cc_final: 0.6234 (mt-10) REVERT: K 1005 TRP cc_start: 0.7285 (m100) cc_final: 0.6991 (m100) REVERT: K 1093 GLU cc_start: 0.6620 (tp30) cc_final: 0.6194 (tm-30) REVERT: K 1152 MET cc_start: 0.8323 (mtm) cc_final: 0.7991 (mtm) REVERT: K 1579 MET cc_start: 0.7972 (ptm) cc_final: 0.7501 (ttm) REVERT: K 1743 ARG cc_start: 0.8212 (mtp180) cc_final: 0.7582 (mtp85) REVERT: K 1838 GLN cc_start: 0.8965 (tt0) cc_final: 0.8302 (tp40) REVERT: K 1852 MET cc_start: 0.8835 (mpp) cc_final: 0.8359 (mpp) REVERT: K 2338 PHE cc_start: 0.8736 (m-10) cc_final: 0.8408 (m-80) REVERT: K 2445 GLN cc_start: 0.4929 (tt0) cc_final: 0.4678 (tt0) REVERT: K 2460 SER cc_start: 0.8953 (m) cc_final: 0.8292 (t) REVERT: K 2511 TYR cc_start: 0.7373 (m-80) cc_final: 0.6550 (m-80) REVERT: K 2531 MET cc_start: 0.6982 (tpp) cc_final: 0.6252 (tpt) REVERT: K 3626 ARG cc_start: 0.7977 (ttt-90) cc_final: 0.7433 (tpt170) REVERT: K 3761 GLN cc_start: 0.8064 (mt0) cc_final: 0.7779 (tp-100) REVERT: K 3827 ILE cc_start: 0.9079 (mm) cc_final: 0.8767 (mm) REVERT: K 3831 MET cc_start: 0.8153 (mmm) cc_final: 0.7707 (mmm) REVERT: K 3846 ASN cc_start: 0.8588 (p0) cc_final: 0.8343 (p0) REVERT: K 3909 ASN cc_start: 0.8243 (t0) cc_final: 0.7668 (t0) REVERT: K 3922 GLN cc_start: 0.8941 (tm-30) cc_final: 0.8555 (tm-30) REVERT: K 3950 MET cc_start: 0.8492 (mmt) cc_final: 0.7808 (mmt) REVERT: K 4152 ASP cc_start: 0.5069 (t70) cc_final: 0.4828 (t70) REVERT: K 4179 MET cc_start: 0.8511 (ttp) cc_final: 0.7838 (tmm) REVERT: K 4183 ARG cc_start: 0.6608 (mmt180) cc_final: 0.6112 (mmp80) REVERT: K 4674 GLU cc_start: 0.7200 (pt0) cc_final: 0.6752 (mm-30) REVERT: K 4910 TYR cc_start: 0.7343 (m-80) cc_final: 0.6455 (t80) REVERT: K 5001 HIS cc_start: 0.8433 (m90) cc_final: 0.8107 (m-70) REVERT: K 5011 MET cc_start: 0.7840 (mtp) cc_final: 0.7289 (mtm) outliers start: 2 outliers final: 0 residues processed: 2425 average time/residue: 0.8366 time to fit residues: 3676.1209 Evaluate side-chains 2129 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2129 time to evaluate : 8.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 1416 optimal weight: 5.9990 chunk 1492 optimal weight: 0.9980 chunk 1361 optimal weight: 0.4980 chunk 1451 optimal weight: 50.0000 chunk 1491 optimal weight: 0.6980 chunk 873 optimal weight: 4.9990 chunk 632 optimal weight: 0.8980 chunk 1139 optimal weight: 8.9990 chunk 445 optimal weight: 9.9990 chunk 1311 optimal weight: 30.0000 chunk 1372 optimal weight: 0.7980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN B 23 GLN B 218 HIS B 634 GLN ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1679 ASN ** B2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B2128 GLN ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3766 HIS ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3955 GLN ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 ASN ** E 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN ** E2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2128 GLN ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3766 HIS E3955 GLN ** E3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E4125 ASN ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 94 ASN H 618 GLN ** H1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H2128 GLN ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3766 HIS H3955 GLN ** H3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H4125 ASN ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 ASN ** K1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K2128 GLN ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3766 HIS K3955 GLN ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K4125 ASN ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7085 moved from start: 0.4209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 114504 Z= 0.158 Angle : 0.542 12.137 156456 Z= 0.268 Chirality : 0.038 0.267 18752 Planarity : 0.004 0.046 20312 Dihedral : 3.535 38.175 17024 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 0.05 % Allowed : 0.40 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.14 (0.07), residues: 14516 helix: 1.22 (0.07), residues: 6700 sheet: -0.84 (0.14), residues: 1300 loop : -0.87 (0.08), residues: 6516 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP E1143 HIS 0.005 0.001 HIS H1127 PHE 0.046 0.001 PHE I 69 TYR 0.023 0.001 TYR E2129 ARG 0.009 0.000 ARG H3633 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2409 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2404 time to evaluate : 8.908 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 17 ASP cc_start: 0.8520 (t0) cc_final: 0.8082 (t0) REVERT: B 73 LEU cc_start: 0.9083 (pt) cc_final: 0.8837 (pt) REVERT: B 200 TRP cc_start: 0.7506 (m100) cc_final: 0.6210 (m100) REVERT: B 218 HIS cc_start: 0.6962 (m-70) cc_final: 0.6498 (m-70) REVERT: B 269 TRP cc_start: 0.7846 (m100) cc_final: 0.6684 (m100) REVERT: B 347 PHE cc_start: 0.7415 (m-80) cc_final: 0.6783 (m-10) REVERT: B 453 GLU cc_start: 0.8730 (tp30) cc_final: 0.8471 (tp30) REVERT: B 474 ARG cc_start: 0.8394 (mtm-85) cc_final: 0.8164 (mtm-85) REVERT: B 483 MET cc_start: 0.6027 (ttt) cc_final: 0.5724 (tpt) REVERT: B 485 SER cc_start: 0.8631 (m) cc_final: 0.7976 (p) REVERT: B 562 GLU cc_start: 0.8064 (tt0) cc_final: 0.7831 (tt0) REVERT: B 665 GLU cc_start: 0.6965 (mt-10) cc_final: 0.6596 (mt-10) REVERT: B 1005 TRP cc_start: 0.7301 (m100) cc_final: 0.7040 (m100) REVERT: B 1093 GLU cc_start: 0.6637 (tp30) cc_final: 0.6166 (tm-30) REVERT: B 1125 ASN cc_start: 0.6471 (t0) cc_final: 0.6159 (t0) REVERT: B 1144 GLN cc_start: 0.7312 (mm110) cc_final: 0.6967 (mp10) REVERT: B 1152 MET cc_start: 0.8292 (mtm) cc_final: 0.7988 (mtm) REVERT: B 1230 MET cc_start: 0.8113 (mtt) cc_final: 0.7886 (mtt) REVERT: B 1467 THR cc_start: 0.8490 (p) cc_final: 0.8195 (p) REVERT: B 1490 SER cc_start: 0.8832 (t) cc_final: 0.8512 (t) REVERT: B 1493 TYR cc_start: 0.8045 (m-80) cc_final: 0.7037 (m-10) REVERT: B 1579 MET cc_start: 0.8008 (ptm) cc_final: 0.7499 (ttm) REVERT: B 1743 ARG cc_start: 0.8201 (mtp180) cc_final: 0.7580 (mtp85) REVERT: B 1838 GLN cc_start: 0.8949 (tt0) cc_final: 0.8284 (tp40) REVERT: B 1852 MET cc_start: 0.8785 (mpp) cc_final: 0.8340 (mpp) REVERT: B 2007 ILE cc_start: 0.6741 (mm) cc_final: 0.6295 (mm) REVERT: B 2338 PHE cc_start: 0.8730 (m-10) cc_final: 0.8408 (m-80) REVERT: B 2460 SER cc_start: 0.8948 (m) cc_final: 0.8303 (t) REVERT: B 2511 TYR cc_start: 0.7322 (m-80) cc_final: 0.6560 (m-80) REVERT: B 2531 MET cc_start: 0.6896 (tpp) cc_final: 0.6200 (tpt) REVERT: B 3626 ARG cc_start: 0.8032 (ttt-90) cc_final: 0.7399 (tpt170) REVERT: B 3777 MET cc_start: 0.8873 (tpp) cc_final: 0.8386 (tpp) REVERT: B 3827 ILE cc_start: 0.9116 (mm) cc_final: 0.8792 (mm) REVERT: B 3846 ASN cc_start: 0.8582 (p0) cc_final: 0.8331 (p0) REVERT: B 3950 MET cc_start: 0.8476 (mmt) cc_final: 0.7765 (mmt) REVERT: B 4059 MET cc_start: 0.6589 (mpp) cc_final: 0.6327 (mpp) REVERT: B 4152 ASP cc_start: 0.5012 (t70) cc_final: 0.4803 (t70) REVERT: B 4179 MET cc_start: 0.8506 (ttp) cc_final: 0.7894 (tmm) REVERT: B 4183 ARG cc_start: 0.6646 (mmt180) cc_final: 0.6126 (mmp80) REVERT: B 4233 CYS cc_start: 0.8736 (m) cc_final: 0.8499 (m) REVERT: B 4674 GLU cc_start: 0.7051 (pt0) cc_final: 0.6583 (mm-30) REVERT: B 4910 TYR cc_start: 0.7259 (m-80) cc_final: 0.6504 (t80) REVERT: B 5001 HIS cc_start: 0.8274 (m90) cc_final: 0.8009 (m-70) REVERT: B 5011 MET cc_start: 0.7697 (mtp) cc_final: 0.7175 (mtm) REVERT: B 5024 ASP cc_start: 0.6758 (m-30) cc_final: 0.6407 (m-30) REVERT: E 17 ASP cc_start: 0.8539 (t0) cc_final: 0.8033 (t0) REVERT: E 73 LEU cc_start: 0.9078 (pt) cc_final: 0.8831 (pt) REVERT: E 200 TRP cc_start: 0.7491 (m100) cc_final: 0.6187 (m100) REVERT: E 269 TRP cc_start: 0.7845 (m100) cc_final: 0.6696 (m100) REVERT: E 347 PHE cc_start: 0.7513 (m-80) cc_final: 0.6819 (m-10) REVERT: E 453 GLU cc_start: 0.8717 (tp30) cc_final: 0.8456 (tp30) REVERT: E 474 ARG cc_start: 0.8401 (mtm-85) cc_final: 0.7915 (mtm-85) REVERT: E 483 MET cc_start: 0.6034 (ttt) cc_final: 0.5750 (tpt) REVERT: E 485 SER cc_start: 0.8631 (m) cc_final: 0.7976 (p) REVERT: E 562 GLU cc_start: 0.7991 (tt0) cc_final: 0.7762 (tt0) REVERT: E 1005 TRP cc_start: 0.7289 (m100) cc_final: 0.7029 (m100) REVERT: E 1093 GLU cc_start: 0.6637 (tp30) cc_final: 0.6163 (tm-30) REVERT: E 1125 ASN cc_start: 0.6543 (t0) cc_final: 0.6243 (t0) REVERT: E 1144 GLN cc_start: 0.7282 (mm110) cc_final: 0.6931 (mp10) REVERT: E 1152 MET cc_start: 0.8248 (mtm) cc_final: 0.7938 (mtm) REVERT: E 1230 MET cc_start: 0.8118 (mtt) cc_final: 0.7886 (mtt) REVERT: E 1490 SER cc_start: 0.8813 (t) cc_final: 0.8529 (t) REVERT: E 1493 TYR cc_start: 0.8051 (m-80) cc_final: 0.6973 (m-10) REVERT: E 1579 MET cc_start: 0.7981 (ptm) cc_final: 0.7505 (ttm) REVERT: E 1647 CYS cc_start: 0.8283 (p) cc_final: 0.8063 (p) REVERT: E 1743 ARG cc_start: 0.8201 (mtp180) cc_final: 0.7583 (mtp85) REVERT: E 1838 GLN cc_start: 0.8966 (tt0) cc_final: 0.8294 (tp40) REVERT: E 1852 MET cc_start: 0.8795 (mpp) cc_final: 0.8348 (mpp) REVERT: E 2007 ILE cc_start: 0.6663 (mm) cc_final: 0.6050 (mm) REVERT: E 2103 VAL cc_start: 0.9176 (p) cc_final: 0.8961 (p) REVERT: E 2338 PHE cc_start: 0.8742 (m-10) cc_final: 0.8399 (m-80) REVERT: E 2460 SER cc_start: 0.8940 (m) cc_final: 0.8301 (t) REVERT: E 2511 TYR cc_start: 0.7322 (m-80) cc_final: 0.6540 (m-80) REVERT: E 2531 MET cc_start: 0.7466 (tpp) cc_final: 0.6841 (tpt) REVERT: E 3626 ARG cc_start: 0.7966 (ttt-90) cc_final: 0.7378 (tpt170) REVERT: E 3669 MET cc_start: 0.7557 (ttp) cc_final: 0.7236 (ttp) REVERT: E 3725 MET cc_start: 0.8907 (tpp) cc_final: 0.8340 (mmm) REVERT: E 3777 MET cc_start: 0.8827 (tpp) cc_final: 0.8405 (tpp) REVERT: E 3825 GLN cc_start: 0.8044 (pm20) cc_final: 0.7755 (pm20) REVERT: E 3827 ILE cc_start: 0.9092 (mm) cc_final: 0.8798 (mm) REVERT: E 3846 ASN cc_start: 0.8585 (p0) cc_final: 0.8304 (p0) REVERT: E 3922 GLN cc_start: 0.8901 (tm-30) cc_final: 0.8550 (tm-30) REVERT: E 3950 MET cc_start: 0.8484 (mmt) cc_final: 0.7799 (mmt) REVERT: E 4059 MET cc_start: 0.6616 (mpp) cc_final: 0.6316 (mpp) REVERT: E 4152 ASP cc_start: 0.5022 (t70) cc_final: 0.4813 (t70) REVERT: E 4183 ARG cc_start: 0.6660 (mmt180) cc_final: 0.6064 (mmp80) REVERT: E 4659 TYR cc_start: 0.7445 (t80) cc_final: 0.7195 (t80) REVERT: E 4674 GLU cc_start: 0.7039 (pt0) cc_final: 0.6576 (mm-30) REVERT: E 4910 TYR cc_start: 0.7267 (m-80) cc_final: 0.6505 (t80) REVERT: E 5001 HIS cc_start: 0.8235 (m90) cc_final: 0.7967 (m-70) REVERT: E 5011 MET cc_start: 0.7707 (mtp) cc_final: 0.7184 (mtm) REVERT: E 5024 ASP cc_start: 0.6760 (m-30) cc_final: 0.6445 (m-30) REVERT: H 17 ASP cc_start: 0.8533 (t0) cc_final: 0.8039 (t0) REVERT: H 73 LEU cc_start: 0.9082 (pt) cc_final: 0.8833 (pt) REVERT: H 200 TRP cc_start: 0.7605 (m100) cc_final: 0.6268 (m100) REVERT: H 269 TRP cc_start: 0.7761 (m100) cc_final: 0.6756 (m100) REVERT: H 347 PHE cc_start: 0.7540 (m-80) cc_final: 0.6890 (m-10) REVERT: H 453 GLU cc_start: 0.8729 (tp30) cc_final: 0.8450 (tp30) REVERT: H 474 ARG cc_start: 0.8546 (mtm180) cc_final: 0.7837 (mtm-85) REVERT: H 483 MET cc_start: 0.6039 (ttt) cc_final: 0.5748 (tpt) REVERT: H 485 SER cc_start: 0.8628 (m) cc_final: 0.7973 (p) REVERT: H 562 GLU cc_start: 0.8071 (tt0) cc_final: 0.7832 (tt0) REVERT: H 1005 TRP cc_start: 0.7298 (m100) cc_final: 0.7041 (m100) REVERT: H 1093 GLU cc_start: 0.6694 (tp30) cc_final: 0.6211 (tm-30) REVERT: H 1125 ASN cc_start: 0.6483 (t0) cc_final: 0.6180 (t0) REVERT: H 1144 GLN cc_start: 0.7306 (mm110) cc_final: 0.6963 (mp10) REVERT: H 1152 MET cc_start: 0.8287 (mtm) cc_final: 0.7988 (mtm) REVERT: H 1230 MET cc_start: 0.8121 (mtt) cc_final: 0.7886 (mtt) REVERT: H 1490 SER cc_start: 0.8819 (t) cc_final: 0.8538 (t) REVERT: H 1493 TYR cc_start: 0.8020 (m-80) cc_final: 0.6952 (m-10) REVERT: H 1579 MET cc_start: 0.8008 (ptm) cc_final: 0.7499 (ttm) REVERT: H 1647 CYS cc_start: 0.8267 (p) cc_final: 0.8051 (p) REVERT: H 1743 ARG cc_start: 0.8198 (mtp180) cc_final: 0.7580 (mtp85) REVERT: H 1838 GLN cc_start: 0.8962 (tt0) cc_final: 0.8293 (tp40) REVERT: H 1852 MET cc_start: 0.8786 (mpp) cc_final: 0.8346 (mpp) REVERT: H 2007 ILE cc_start: 0.6699 (mm) cc_final: 0.6243 (mm) REVERT: H 2338 PHE cc_start: 0.8742 (m-10) cc_final: 0.8396 (m-80) REVERT: H 2460 SER cc_start: 0.8944 (m) cc_final: 0.8302 (t) REVERT: H 2511 TYR cc_start: 0.7323 (m-80) cc_final: 0.6555 (m-80) REVERT: H 2531 MET cc_start: 0.6896 (tpp) cc_final: 0.6202 (tpt) REVERT: H 3626 ARG cc_start: 0.8025 (ttt-90) cc_final: 0.7402 (tpt170) REVERT: H 3777 MET cc_start: 0.8879 (tpp) cc_final: 0.8267 (tpp) REVERT: H 3827 ILE cc_start: 0.9123 (mm) cc_final: 0.8800 (mm) REVERT: H 3837 LEU cc_start: 0.7696 (tt) cc_final: 0.7316 (pp) REVERT: H 3846 ASN cc_start: 0.8578 (p0) cc_final: 0.8309 (p0) REVERT: H 3922 GLN cc_start: 0.8909 (tm-30) cc_final: 0.8594 (tm-30) REVERT: H 3950 MET cc_start: 0.8526 (mmt) cc_final: 0.7840 (mmt) REVERT: H 4059 MET cc_start: 0.6691 (mpp) cc_final: 0.6393 (mpp) REVERT: H 4179 MET cc_start: 0.8513 (ttp) cc_final: 0.7901 (tmm) REVERT: H 4183 ARG cc_start: 0.6608 (mmt180) cc_final: 0.6100 (mmp80) REVERT: H 4232 PHE cc_start: 0.7652 (t80) cc_final: 0.7387 (t80) REVERT: H 4233 CYS cc_start: 0.8731 (m) cc_final: 0.8513 (m) REVERT: H 4674 GLU cc_start: 0.7048 (pt0) cc_final: 0.6583 (mm-30) REVERT: H 4910 TYR cc_start: 0.7342 (m-80) cc_final: 0.6526 (t80) REVERT: H 5001 HIS cc_start: 0.8230 (m90) cc_final: 0.7962 (m-70) REVERT: H 5011 MET cc_start: 0.7700 (mtp) cc_final: 0.7171 (mtm) REVERT: H 5024 ASP cc_start: 0.6750 (m-30) cc_final: 0.6397 (m-30) REVERT: K 17 ASP cc_start: 0.8526 (t0) cc_final: 0.8084 (t0) REVERT: K 73 LEU cc_start: 0.9078 (pt) cc_final: 0.8830 (pt) REVERT: K 200 TRP cc_start: 0.7608 (m100) cc_final: 0.6269 (m100) REVERT: K 269 TRP cc_start: 0.7843 (m100) cc_final: 0.6653 (m100) REVERT: K 347 PHE cc_start: 0.7572 (m-80) cc_final: 0.6927 (m-10) REVERT: K 453 GLU cc_start: 0.8718 (tp30) cc_final: 0.8460 (tp30) REVERT: K 474 ARG cc_start: 0.8404 (mtm-85) cc_final: 0.7918 (mtm-85) REVERT: K 483 MET cc_start: 0.6041 (ttt) cc_final: 0.5750 (tpt) REVERT: K 485 SER cc_start: 0.8642 (m) cc_final: 0.7988 (p) REVERT: K 562 GLU cc_start: 0.8058 (tt0) cc_final: 0.7826 (tt0) REVERT: K 1005 TRP cc_start: 0.7289 (m100) cc_final: 0.7031 (m100) REVERT: K 1093 GLU cc_start: 0.6627 (tp30) cc_final: 0.6153 (tm-30) REVERT: K 1125 ASN cc_start: 0.6555 (t0) cc_final: 0.6255 (t0) REVERT: K 1152 MET cc_start: 0.8249 (mtm) cc_final: 0.7941 (mtm) REVERT: K 1230 MET cc_start: 0.8105 (mtt) cc_final: 0.7887 (mtt) REVERT: K 1490 SER cc_start: 0.8822 (t) cc_final: 0.8532 (t) REVERT: K 1493 TYR cc_start: 0.8049 (m-80) cc_final: 0.6973 (m-10) REVERT: K 1579 MET cc_start: 0.8010 (ptm) cc_final: 0.7506 (ttm) REVERT: K 1647 CYS cc_start: 0.8294 (p) cc_final: 0.8073 (p) REVERT: K 1743 ARG cc_start: 0.8205 (mtp180) cc_final: 0.7585 (mtp85) REVERT: K 1838 GLN cc_start: 0.8956 (tt0) cc_final: 0.8290 (tp40) REVERT: K 1852 MET cc_start: 0.8786 (mpp) cc_final: 0.8346 (mpp) REVERT: K 2007 ILE cc_start: 0.6665 (mm) cc_final: 0.6047 (mm) REVERT: K 2338 PHE cc_start: 0.8738 (m-10) cc_final: 0.8396 (m-80) REVERT: K 2460 SER cc_start: 0.8941 (m) cc_final: 0.8303 (t) REVERT: K 2511 TYR cc_start: 0.7342 (m-80) cc_final: 0.6571 (m-80) REVERT: K 2531 MET cc_start: 0.6896 (tpp) cc_final: 0.6202 (tpt) REVERT: K 3626 ARG cc_start: 0.7968 (ttt-90) cc_final: 0.7382 (tpt170) REVERT: K 3669 MET cc_start: 0.7537 (ttp) cc_final: 0.7199 (ttp) REVERT: K 3725 MET cc_start: 0.8911 (tpp) cc_final: 0.8330 (mmm) REVERT: K 3777 MET cc_start: 0.8867 (tpp) cc_final: 0.8342 (tpp) REVERT: K 3827 ILE cc_start: 0.9101 (mm) cc_final: 0.8791 (mm) REVERT: K 3846 ASN cc_start: 0.8587 (p0) cc_final: 0.8314 (p0) REVERT: K 3909 ASN cc_start: 0.8113 (t0) cc_final: 0.7566 (t0) REVERT: K 3922 GLN cc_start: 0.8910 (tm-30) cc_final: 0.8551 (tm-30) REVERT: K 3950 MET cc_start: 0.8489 (mmt) cc_final: 0.7799 (mmt) REVERT: K 4059 MET cc_start: 0.6629 (mpp) cc_final: 0.6330 (mpp) REVERT: K 4152 ASP cc_start: 0.5027 (t70) cc_final: 0.4810 (t70) REVERT: K 4179 MET cc_start: 0.8423 (ttp) cc_final: 0.7792 (tmm) REVERT: K 4183 ARG cc_start: 0.6576 (mmt180) cc_final: 0.6089 (mmp80) REVERT: K 4233 CYS cc_start: 0.8730 (m) cc_final: 0.8495 (m) REVERT: K 4659 TYR cc_start: 0.7444 (t80) cc_final: 0.7195 (t80) REVERT: K 4674 GLU cc_start: 0.7054 (pt0) cc_final: 0.6585 (mm-30) REVERT: K 4910 TYR cc_start: 0.7362 (m-80) cc_final: 0.6574 (t80) REVERT: K 5001 HIS cc_start: 0.8278 (m90) cc_final: 0.8014 (m-70) REVERT: K 5011 MET cc_start: 0.7702 (mtp) cc_final: 0.7177 (mtm) REVERT: K 5024 ASP cc_start: 0.6804 (m-30) cc_final: 0.6439 (m-30) outliers start: 5 outliers final: 0 residues processed: 2405 average time/residue: 0.8460 time to fit residues: 3691.3414 Evaluate side-chains 2112 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2112 time to evaluate : 8.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 1446 optimal weight: 9.9990 chunk 953 optimal weight: 6.9990 chunk 1534 optimal weight: 3.9990 chunk 936 optimal weight: 0.9980 chunk 728 optimal weight: 0.9980 chunk 1066 optimal weight: 20.0000 chunk 1609 optimal weight: 0.0970 chunk 1481 optimal weight: 20.0000 chunk 1282 optimal weight: 0.9990 chunk 133 optimal weight: 8.9990 chunk 990 optimal weight: 0.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN B 23 GLN ** B 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2445 GLN B3761 GLN B3766 HIS ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 ASN E 23 GLN ** E 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1679 ASN ** E2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E2126 HIS ** E2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E2445 GLN E3761 GLN E3766 HIS ** E3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 94 ASN ** H1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H2445 GLN H3761 GLN H3766 HIS ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 ASN K 23 GLN ** K 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K2445 GLN K3761 GLN K3766 HIS ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7077 moved from start: 0.4255 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.060 114504 Z= 0.159 Angle : 0.547 15.233 156456 Z= 0.269 Chirality : 0.039 0.265 18752 Planarity : 0.004 0.046 20312 Dihedral : 3.482 35.948 17024 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 9.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.98 % Favored : 97.02 % Rotamer: Outliers : 0.09 % Allowed : 0.11 % Favored : 99.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 0.24 (0.07), residues: 14516 helix: 1.29 (0.07), residues: 6708 sheet: -0.76 (0.14), residues: 1300 loop : -0.81 (0.08), residues: 6508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP E1143 HIS 0.005 0.001 HIS K2205 PHE 0.050 0.001 PHE I 69 TYR 0.021 0.001 TYR B4168 ARG 0.007 0.000 ARG B4170 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 29032 Ramachandran restraints generated. 14516 Oldfield, 0 Emsley, 14516 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2371 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2363 time to evaluate : 8.861 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: B 17 ASP cc_start: 0.8528 (t0) cc_final: 0.8097 (t0) REVERT: B 73 LEU cc_start: 0.9062 (pt) cc_final: 0.8828 (pt) REVERT: B 269 TRP cc_start: 0.7911 (m100) cc_final: 0.6728 (m100) REVERT: B 347 PHE cc_start: 0.7408 (m-80) cc_final: 0.6828 (m-10) REVERT: B 453 GLU cc_start: 0.8717 (tp30) cc_final: 0.8442 (tp30) REVERT: B 474 ARG cc_start: 0.8431 (mtm-85) cc_final: 0.8197 (mtm-85) REVERT: B 483 MET cc_start: 0.6078 (ttt) cc_final: 0.5816 (tpt) REVERT: B 485 SER cc_start: 0.8659 (m) cc_final: 0.8365 (p) REVERT: B 562 GLU cc_start: 0.7982 (tt0) cc_final: 0.7627 (tt0) REVERT: B 665 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6657 (mt-10) REVERT: B 1005 TRP cc_start: 0.7263 (m100) cc_final: 0.7022 (m100) REVERT: B 1093 GLU cc_start: 0.6633 (tp30) cc_final: 0.6137 (tm-30) REVERT: B 1152 MET cc_start: 0.8237 (mtm) cc_final: 0.7958 (mtm) REVERT: B 1230 MET cc_start: 0.8121 (mtt) cc_final: 0.7864 (mtt) REVERT: B 1467 THR cc_start: 0.8518 (p) cc_final: 0.8190 (p) REVERT: B 1490 SER cc_start: 0.8810 (t) cc_final: 0.8551 (t) REVERT: B 1493 TYR cc_start: 0.8105 (m-80) cc_final: 0.7062 (m-10) REVERT: B 1579 MET cc_start: 0.8024 (ptm) cc_final: 0.7500 (ttm) REVERT: B 1647 CYS cc_start: 0.8288 (p) cc_final: 0.8061 (p) REVERT: B 1743 ARG cc_start: 0.8192 (mtp180) cc_final: 0.7583 (mtp85) REVERT: B 1852 MET cc_start: 0.8802 (mpp) cc_final: 0.8350 (mpp) REVERT: B 2007 ILE cc_start: 0.6464 (mm) cc_final: 0.5897 (mm) REVERT: B 2209 MET cc_start: 0.8330 (mtp) cc_final: 0.8044 (mtp) REVERT: B 2338 PHE cc_start: 0.8749 (m-10) cc_final: 0.8385 (m-80) REVERT: B 2460 SER cc_start: 0.8953 (m) cc_final: 0.8312 (t) REVERT: B 2511 TYR cc_start: 0.7330 (m-80) cc_final: 0.6522 (m-80) REVERT: B 2531 MET cc_start: 0.6888 (tpp) cc_final: 0.6237 (tpt) REVERT: B 3626 ARG cc_start: 0.7998 (ttt-90) cc_final: 0.7384 (tpt170) REVERT: B 3669 MET cc_start: 0.7531 (ttp) cc_final: 0.6853 (ttp) REVERT: B 3761 GLN cc_start: 0.8011 (mt0) cc_final: 0.7629 (tp-100) REVERT: B 3777 MET cc_start: 0.8813 (tpp) cc_final: 0.8430 (tpp) REVERT: B 3827 ILE cc_start: 0.9073 (mm) cc_final: 0.8863 (mm) REVERT: B 3846 ASN cc_start: 0.8584 (p0) cc_final: 0.8310 (p0) REVERT: B 3922 GLN cc_start: 0.8946 (tm-30) cc_final: 0.8581 (tm-30) REVERT: B 3950 MET cc_start: 0.8524 (mmt) cc_final: 0.7723 (mmt) REVERT: B 4059 MET cc_start: 0.6670 (mpp) cc_final: 0.6371 (mpp) REVERT: B 4179 MET cc_start: 0.8419 (ttp) cc_final: 0.7773 (tmm) REVERT: B 4183 ARG cc_start: 0.6642 (mmt180) cc_final: 0.6138 (mmp80) REVERT: B 4187 ARG cc_start: 0.8968 (mmt180) cc_final: 0.8489 (mpt-90) REVERT: B 4233 CYS cc_start: 0.8748 (m) cc_final: 0.8513 (m) REVERT: B 4674 GLU cc_start: 0.7059 (pt0) cc_final: 0.6575 (mm-30) REVERT: B 4810 HIS cc_start: 0.8293 (m170) cc_final: 0.7510 (m170) REVERT: B 4910 TYR cc_start: 0.7512 (m-80) cc_final: 0.6584 (t80) REVERT: B 5001 HIS cc_start: 0.8214 (m90) cc_final: 0.7952 (m-70) REVERT: B 5011 MET cc_start: 0.7704 (mtp) cc_final: 0.7180 (tpp) REVERT: B 5024 ASP cc_start: 0.6773 (m-30) cc_final: 0.6425 (m-30) REVERT: E 17 ASP cc_start: 0.8500 (t0) cc_final: 0.8000 (t0) REVERT: E 73 LEU cc_start: 0.9051 (pt) cc_final: 0.8827 (pt) REVERT: E 269 TRP cc_start: 0.7844 (m100) cc_final: 0.6705 (m100) REVERT: E 347 PHE cc_start: 0.7489 (m-80) cc_final: 0.6802 (m-10) REVERT: E 453 GLU cc_start: 0.8715 (tp30) cc_final: 0.8446 (tp30) REVERT: E 474 ARG cc_start: 0.8397 (mtm-85) cc_final: 0.7946 (mtm-85) REVERT: E 483 MET cc_start: 0.6078 (ttt) cc_final: 0.5847 (tpt) REVERT: E 485 SER cc_start: 0.8651 (m) cc_final: 0.8362 (p) REVERT: E 562 GLU cc_start: 0.7980 (tt0) cc_final: 0.7620 (tt0) REVERT: E 665 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6828 (mt-10) REVERT: E 1005 TRP cc_start: 0.7252 (m100) cc_final: 0.7013 (m100) REVERT: E 1093 GLU cc_start: 0.6634 (tp30) cc_final: 0.6136 (tm-30) REVERT: E 1152 MET cc_start: 0.8225 (mtm) cc_final: 0.7942 (mtm) REVERT: E 1230 MET cc_start: 0.8121 (mtt) cc_final: 0.7851 (mtt) REVERT: E 1490 SER cc_start: 0.8819 (t) cc_final: 0.8562 (t) REVERT: E 1493 TYR cc_start: 0.8159 (m-80) cc_final: 0.7071 (m-10) REVERT: E 1579 MET cc_start: 0.8011 (ptm) cc_final: 0.7511 (ttm) REVERT: E 1647 CYS cc_start: 0.8273 (p) cc_final: 0.8043 (p) REVERT: E 1743 ARG cc_start: 0.8189 (mtp180) cc_final: 0.7577 (mtp85) REVERT: E 1838 GLN cc_start: 0.8971 (tt0) cc_final: 0.8285 (tp40) REVERT: E 1852 MET cc_start: 0.8805 (mpp) cc_final: 0.8361 (mpp) REVERT: E 2338 PHE cc_start: 0.8744 (m-10) cc_final: 0.8387 (m-80) REVERT: E 2460 SER cc_start: 0.8938 (m) cc_final: 0.8299 (t) REVERT: E 2511 TYR cc_start: 0.7374 (m-80) cc_final: 0.6555 (m-80) REVERT: E 2531 MET cc_start: 0.7426 (tpp) cc_final: 0.6828 (tpt) REVERT: E 3626 ARG cc_start: 0.7942 (ttt-90) cc_final: 0.7335 (tpt170) REVERT: E 3669 MET cc_start: 0.7565 (ttp) cc_final: 0.7162 (ttp) REVERT: E 3725 MET cc_start: 0.8951 (tpp) cc_final: 0.8319 (mmm) REVERT: E 3761 GLN cc_start: 0.8049 (mt0) cc_final: 0.7723 (tp-100) REVERT: E 3777 MET cc_start: 0.8747 (tpp) cc_final: 0.8352 (tpp) REVERT: E 3804 ASN cc_start: 0.8194 (m110) cc_final: 0.7980 (m110) REVERT: E 3827 ILE cc_start: 0.9022 (mm) cc_final: 0.8819 (mm) REVERT: E 3846 ASN cc_start: 0.8587 (p0) cc_final: 0.8298 (p0) REVERT: E 3922 GLN cc_start: 0.8887 (tm-30) cc_final: 0.8547 (tm-30) REVERT: E 3950 MET cc_start: 0.8528 (mmt) cc_final: 0.7728 (mmt) REVERT: E 4059 MET cc_start: 0.6594 (mpp) cc_final: 0.6300 (mpp) REVERT: E 4152 ASP cc_start: 0.5006 (t70) cc_final: 0.4803 (t70) REVERT: E 4183 ARG cc_start: 0.6649 (mmt180) cc_final: 0.6045 (mmp80) REVERT: E 4187 ARG cc_start: 0.9048 (mmt180) cc_final: 0.8567 (mpt-90) REVERT: E 4233 CYS cc_start: 0.8737 (m) cc_final: 0.8513 (m) REVERT: E 4659 TYR cc_start: 0.7419 (t80) cc_final: 0.7218 (t80) REVERT: E 4674 GLU cc_start: 0.7056 (pt0) cc_final: 0.6574 (mm-30) REVERT: E 4810 HIS cc_start: 0.8323 (m170) cc_final: 0.7545 (m170) REVERT: E 4910 TYR cc_start: 0.7515 (m-80) cc_final: 0.6581 (t80) REVERT: E 5011 MET cc_start: 0.7702 (mtp) cc_final: 0.7436 (ttm) REVERT: E 5024 ASP cc_start: 0.6762 (m-30) cc_final: 0.6378 (m-30) REVERT: H 17 ASP cc_start: 0.8538 (t0) cc_final: 0.8059 (t0) REVERT: H 73 LEU cc_start: 0.9063 (pt) cc_final: 0.8831 (pt) REVERT: H 200 TRP cc_start: 0.7535 (m100) cc_final: 0.6235 (m100) REVERT: H 269 TRP cc_start: 0.7780 (m100) cc_final: 0.6696 (m100) REVERT: H 347 PHE cc_start: 0.7515 (m-80) cc_final: 0.6879 (m-10) REVERT: H 453 GLU cc_start: 0.8720 (tp30) cc_final: 0.8436 (tp30) REVERT: H 474 ARG cc_start: 0.8558 (mtm180) cc_final: 0.7952 (mtm-85) REVERT: H 483 MET cc_start: 0.6084 (ttt) cc_final: 0.5839 (tpt) REVERT: H 485 SER cc_start: 0.8650 (m) cc_final: 0.8352 (p) REVERT: H 562 GLU cc_start: 0.7988 (tt0) cc_final: 0.7628 (tt0) REVERT: H 1005 TRP cc_start: 0.7259 (m100) cc_final: 0.7027 (m100) REVERT: H 1093 GLU cc_start: 0.6701 (tp30) cc_final: 0.6193 (tm-30) REVERT: H 1152 MET cc_start: 0.8229 (mtm) cc_final: 0.7955 (mtm) REVERT: H 1230 MET cc_start: 0.8082 (mtt) cc_final: 0.7811 (mtt) REVERT: H 1490 SER cc_start: 0.8822 (t) cc_final: 0.8561 (t) REVERT: H 1493 TYR cc_start: 0.8119 (m-80) cc_final: 0.7066 (m-10) REVERT: H 1579 MET cc_start: 0.8024 (ptm) cc_final: 0.7491 (ttm) REVERT: H 1647 CYS cc_start: 0.8282 (p) cc_final: 0.8053 (p) REVERT: H 1743 ARG cc_start: 0.8183 (mtp180) cc_final: 0.7583 (mtp85) REVERT: H 1838 GLN cc_start: 0.8961 (tt0) cc_final: 0.8295 (tp40) REVERT: H 1852 MET cc_start: 0.8799 (mpp) cc_final: 0.8358 (mpp) REVERT: H 2007 ILE cc_start: 0.6586 (mm) cc_final: 0.5980 (mm) REVERT: H 2209 MET cc_start: 0.8340 (mtp) cc_final: 0.8048 (mtp) REVERT: H 2338 PHE cc_start: 0.8749 (m-10) cc_final: 0.8382 (m-80) REVERT: H 2460 SER cc_start: 0.8945 (m) cc_final: 0.8302 (t) REVERT: H 2511 TYR cc_start: 0.7329 (m-80) cc_final: 0.6521 (m-80) REVERT: H 2531 MET cc_start: 0.6889 (tpp) cc_final: 0.6236 (tpt) REVERT: H 3626 ARG cc_start: 0.7996 (ttt-90) cc_final: 0.7382 (tpt170) REVERT: H 3669 MET cc_start: 0.7549 (ttp) cc_final: 0.6863 (ttp) REVERT: H 3761 GLN cc_start: 0.8005 (mt0) cc_final: 0.7658 (tp-100) REVERT: H 3777 MET cc_start: 0.8799 (tpp) cc_final: 0.8284 (tpp) REVERT: H 3827 ILE cc_start: 0.9079 (mm) cc_final: 0.8866 (mm) REVERT: H 3837 LEU cc_start: 0.7692 (tt) cc_final: 0.7298 (pp) REVERT: H 3846 ASN cc_start: 0.8582 (p0) cc_final: 0.8291 (p0) REVERT: H 3922 GLN cc_start: 0.8905 (tm-30) cc_final: 0.8598 (tm-30) REVERT: H 3950 MET cc_start: 0.8518 (mmt) cc_final: 0.7756 (mmt) REVERT: H 4059 MET cc_start: 0.6592 (mpp) cc_final: 0.6296 (mpp) REVERT: H 4152 ASP cc_start: 0.5016 (t70) cc_final: 0.4808 (t70) REVERT: H 4179 MET cc_start: 0.8425 (ttp) cc_final: 0.7804 (tmm) REVERT: H 4183 ARG cc_start: 0.6602 (mmt180) cc_final: 0.6110 (mmp80) REVERT: H 4187 ARG cc_start: 0.8968 (mmt180) cc_final: 0.8473 (mpt-90) REVERT: H 4232 PHE cc_start: 0.7637 (t80) cc_final: 0.7370 (t80) REVERT: H 4233 CYS cc_start: 0.8693 (m) cc_final: 0.8478 (m) REVERT: H 4674 GLU cc_start: 0.7061 (pt0) cc_final: 0.6573 (mm-30) REVERT: H 4810 HIS cc_start: 0.8339 (m170) cc_final: 0.7567 (m170) REVERT: H 4910 TYR cc_start: 0.7495 (m-80) cc_final: 0.6583 (t80) REVERT: H 5011 MET cc_start: 0.7697 (mtp) cc_final: 0.7428 (ttm) REVERT: H 5024 ASP cc_start: 0.6762 (m-30) cc_final: 0.6431 (m-30) REVERT: K 17 ASP cc_start: 0.8531 (t0) cc_final: 0.8099 (t0) REVERT: K 73 LEU cc_start: 0.9049 (pt) cc_final: 0.8827 (pt) REVERT: K 200 TRP cc_start: 0.7537 (m100) cc_final: 0.6237 (m100) REVERT: K 269 TRP cc_start: 0.7842 (m100) cc_final: 0.6659 (m100) REVERT: K 347 PHE cc_start: 0.7519 (m-80) cc_final: 0.6884 (m-10) REVERT: K 453 GLU cc_start: 0.8715 (tp30) cc_final: 0.8448 (tp30) REVERT: K 474 ARG cc_start: 0.8402 (mtm-85) cc_final: 0.7953 (mtm-85) REVERT: K 483 MET cc_start: 0.6080 (ttt) cc_final: 0.5846 (tpt) REVERT: K 485 SER cc_start: 0.8661 (m) cc_final: 0.8367 (p) REVERT: K 562 GLU cc_start: 0.7977 (tt0) cc_final: 0.7616 (tt0) REVERT: K 1005 TRP cc_start: 0.7254 (m100) cc_final: 0.7015 (m100) REVERT: K 1093 GLU cc_start: 0.6624 (tp30) cc_final: 0.6131 (tm-30) REVERT: K 1152 MET cc_start: 0.8233 (mtm) cc_final: 0.7948 (mtm) REVERT: K 1230 MET cc_start: 0.8117 (mtt) cc_final: 0.7851 (mtt) REVERT: K 1490 SER cc_start: 0.8820 (t) cc_final: 0.8561 (t) REVERT: K 1493 TYR cc_start: 0.8159 (m-80) cc_final: 0.7071 (m-10) REVERT: K 1579 MET cc_start: 0.8026 (ptm) cc_final: 0.7508 (ttm) REVERT: K 1647 CYS cc_start: 0.8284 (p) cc_final: 0.8048 (p) REVERT: K 1743 ARG cc_start: 0.8193 (mtp180) cc_final: 0.7588 (mtp85) REVERT: K 1838 GLN cc_start: 0.8972 (tt0) cc_final: 0.8294 (tp40) REVERT: K 1852 MET cc_start: 0.8797 (mpp) cc_final: 0.8362 (mpp) REVERT: K 2338 PHE cc_start: 0.8740 (m-10) cc_final: 0.8380 (m-80) REVERT: K 2460 SER cc_start: 0.8938 (m) cc_final: 0.8306 (t) REVERT: K 2511 TYR cc_start: 0.7374 (m-80) cc_final: 0.6562 (m-80) REVERT: K 2531 MET cc_start: 0.6891 (tpp) cc_final: 0.6231 (tpt) REVERT: K 3626 ARG cc_start: 0.7945 (ttt-90) cc_final: 0.7339 (tpt170) REVERT: K 3669 MET cc_start: 0.7567 (ttp) cc_final: 0.7146 (ttp) REVERT: K 3725 MET cc_start: 0.8937 (tpp) cc_final: 0.8289 (mmm) REVERT: K 3761 GLN cc_start: 0.8031 (mt0) cc_final: 0.7674 (tt0) REVERT: K 3827 ILE cc_start: 0.9080 (mm) cc_final: 0.8859 (mm) REVERT: K 3846 ASN cc_start: 0.8589 (p0) cc_final: 0.8302 (p0) REVERT: K 3909 ASN cc_start: 0.7467 (t0) cc_final: 0.7266 (t0) REVERT: K 3922 GLN cc_start: 0.8907 (tm-30) cc_final: 0.8556 (tm-30) REVERT: K 3950 MET cc_start: 0.8530 (mmt) cc_final: 0.7726 (mmt) REVERT: K 4059 MET cc_start: 0.6664 (mpp) cc_final: 0.6370 (mpp) REVERT: K 4152 ASP cc_start: 0.5004 (t70) cc_final: 0.4800 (t70) REVERT: K 4179 MET cc_start: 0.8416 (ttp) cc_final: 0.7776 (tmm) REVERT: K 4183 ARG cc_start: 0.6610 (mmt180) cc_final: 0.6107 (mmp80) REVERT: K 4187 ARG cc_start: 0.8966 (mmt180) cc_final: 0.8484 (mpt-90) REVERT: K 4233 CYS cc_start: 0.8739 (m) cc_final: 0.8507 (m) REVERT: K 4659 TYR cc_start: 0.7424 (t80) cc_final: 0.7220 (t80) REVERT: K 4674 GLU cc_start: 0.7064 (pt0) cc_final: 0.6577 (mm-30) REVERT: K 4810 HIS cc_start: 0.8343 (m170) cc_final: 0.7565 (m170) REVERT: K 5001 HIS cc_start: 0.8205 (m90) cc_final: 0.7946 (m-70) REVERT: K 5011 MET cc_start: 0.7698 (mtp) cc_final: 0.7181 (tpp) REVERT: K 5024 ASP cc_start: 0.6758 (m-30) cc_final: 0.6403 (m-30) outliers start: 8 outliers final: 4 residues processed: 2367 average time/residue: 0.8615 time to fit residues: 3702.7163 Evaluate side-chains 2103 residues out of total 12892 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2099 time to evaluate : 8.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1616 random chunks: chunk 786 optimal weight: 0.3980 chunk 1018 optimal weight: 0.5980 chunk 1365 optimal weight: 3.9990 chunk 392 optimal weight: 0.7980 chunk 1182 optimal weight: 5.9990 chunk 189 optimal weight: 0.6980 chunk 356 optimal weight: 6.9990 chunk 1284 optimal weight: 1.9990 chunk 537 optimal weight: 7.9990 chunk 1318 optimal weight: 20.0000 chunk 162 optimal weight: 0.0570 overall best weight: 0.5098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 ASN B 23 GLN ** B1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3766 HIS ** B3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B3955 GLN B4125 ASN ** B4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 ASN E 23 GLN ** E2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E3766 HIS ** E3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E3955 GLN E4125 ASN ** E4144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 94 ASN ** H1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H3766 HIS ** H3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H3955 GLN ** H3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 ASN ** K 618 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1678 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K2096 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K2126 HIS ** K2284 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K3766 HIS ** K3922 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K3955 GLN ** K3971 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K4125 ASN ** K4976 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4269 r_free = 0.4269 target = 0.209370 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.166917 restraints weight = 198800.987| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3863 r_free = 0.3863 target = 0.170735 restraints weight = 121892.374| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3884 r_free = 0.3884 target = 0.173015 restraints weight = 81143.700| |-----------------------------------------------------------------------------| r_work (final): 0.3854 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3829 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3829 r_free = 0.3829 target_work(ls_wunit_k1) = 0.167 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3829 r_free = 0.3829 target_work(ls_wunit_k1) = 0.167 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3829 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7117 moved from start: 0.4274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 114504 Z= 0.137 Angle : 0.523 12.274 156456 Z= 0.256 Chirality : 0.038 0.246 18752 Planarity : 0.004 0.046 20312 Dihedral : 3.340 26.336 17024 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 8.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 0.08 % Allowed : 0.13 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % 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: 0.38 (0.07), residues: 14516 helix: 1.43 (0.07), residues: 6744 sheet: -0.61 (0.14), residues: 1292 loop : -0.80 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP E1143 HIS 0.006 0.001 HIS E 113 PHE 0.041 0.001 PHE C 69 TYR 0.023 0.001 TYR E 663 ARG 0.007 0.000 ARG E 125 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47559.87 seconds wall clock time: 815 minutes 21.71 seconds (48921.71 seconds total)