Starting phenix.real_space_refine on Sat Mar 7 14:38:30 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6pep_20317/03_2026/6pep_20317_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/6pep_20317/03_2026/6pep_20317.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6pep_20317/03_2026/6pep_20317.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6pep_20317/03_2026/6pep_20317.map" model { file = "/net/cci-nas-00/data/ceres_data/6pep_20317/03_2026/6pep_20317_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6pep_20317/03_2026/6pep_20317_neut.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= -0.012 sd= 0.211 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: 4 Type Number sf(0) Gaussians S 212 5.16 5 C 29517 2.51 5 N 7462 2.21 5 O 8263 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 333 residue(s): 0.05s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 45454 Number of models: 1 Model: "" Number of chains: 69 Chain: "0" Number of atoms: 1562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1562 Classifications: {'peptide': 199} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 190} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "1" Number of atoms: 1569 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1569 Classifications: {'peptide': 199} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 190} Chain breaks: 1 Chain: "2" Number of atoms: 1553 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1553 Classifications: {'peptide': 197} Link IDs: {'PTRANS': 8, 'TRANS': 188} Chain breaks: 1 Chain: "3" Number of atoms: 1606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1606 Classifications: {'peptide': 204} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 195} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "4" Number of atoms: 1758 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 221, 1752 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 212} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Conformer: "B" Number of residues, atoms: 221, 1752 Classifications: {'peptide': 221} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 212} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 bond proxies already assigned to first conformer: 1783 Chain: "5" Number of atoms: 1885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1885 Classifications: {'peptide': 247} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 230} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "6" Number of atoms: 405 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 405 Classifications: {'peptide': 53} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 51} Chain breaks: 1 Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "7" Number of atoms: 644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 644 Classifications: {'peptide': 84} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 81} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "8" Number of atoms: 644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 644 Classifications: {'peptide': 84} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 81} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "9" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 647 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 2, 'TRANS': 81} Chain: "A" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "AM" Number of atoms: 298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 298 Classifications: {'peptide': 39} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 37} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "AN" Number of atoms: 644 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 78, 592 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 75} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Conformer: "B" Number of residues, atoms: 78, 592 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 75} Chain breaks: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 544 Chain: "AO" Number of atoms: 667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 667 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 85} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "AP" Number of atoms: 675 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 675 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 86} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "AQ" Number of atoms: 675 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 675 Classifications: {'peptide': 89} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 86} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "AR" Number of atoms: 667 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 667 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 85} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "AS" Number of atoms: 466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 466 Classifications: {'peptide': 59} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "AT" Number of atoms: 466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 466 Classifications: {'peptide': 59} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "AU" Number of atoms: 466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 466 Classifications: {'peptide': 59} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "AV" Number of atoms: 466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 466 Classifications: {'peptide': 59} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "AW" Number of atoms: 466 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 466 Classifications: {'peptide': 59} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 56} Chain: "AX" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 574 Classifications: {'peptide': 73} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain: "AY" Number of atoms: 612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 612 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 74} Chain: "AZ" Number of atoms: 460 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 460 Classifications: {'peptide': 57} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain breaks: 1 Chain: "B" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "BA" Number of atoms: 437 Number of conformers: 1 Conformer: "" Number of residues, atoms: 54, 437 Classifications: {'peptide': 54} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 52} Chain breaks: 1 Chain: "BB" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 388 Classifications: {'peptide': 48} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 46} Chain breaks: 1 Chain: "BC" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 388 Classifications: {'peptide': 48} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 46} Chain breaks: 1 Chain: "BD" Number of atoms: 388 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 388 Classifications: {'peptide': 48} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 46} Chain breaks: 1 Chain: "BE" Number of atoms: 346 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 346 Classifications: {'peptide': 43} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 41} Chain breaks: 1 Chain: "C" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "D" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain: "E" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "F" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "G" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "H" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "I" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "J" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "K" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "L" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "M" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Chain: "N" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "O" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "P" Number of atoms: 1108 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1108 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 5, 'TRANS': 133} Chain: "Q" Number of atoms: 1154 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} Conformer: "B" Number of residues, atoms: 144, 1146 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 6, 'TRANS': 137} bond proxies already assigned to first conformer: 1161 Chain: "R" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "S" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "U" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "V" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "X" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "Y" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Z" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "a" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "b" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "d" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "e" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "f" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "g" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "h" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "j" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "k" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 236 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 236 Classifications: {'peptide': 28} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 24} Chain: "m" Number of atoms: 227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 227 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 3, 'TRANS': 23} Chain: "n" Number of atoms: 231 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 231 Classifications: {'peptide': 28} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 24} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Residues with excluded nonbonded symmetry interactions: 7 residue: pdb=" N AGLYAN 14 " occ=0.50 ... (6 atoms not shown) pdb=" O BGLYAN 14 " occ=0.50 residue: pdb=" N AGLNAN 15 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLNAN 15 " occ=0.50 residue: pdb=" N AALAAN 16 " occ=0.50 ... (8 atoms not shown) pdb=" CB BALAAN 16 " occ=0.50 residue: pdb=" N AVALAN 17 " occ=0.50 ... (12 atoms not shown) pdb=" CG2BVALAN 17 " occ=0.50 residue: pdb=" N AASNAN 18 " occ=0.50 ... (14 atoms not shown) pdb=" ND2BASNAN 18 " occ=0.50 residue: pdb=" N AILEAN 19 " occ=0.50 ... (14 atoms not shown) pdb=" CD1BILEAN 19 " occ=0.50 residue: pdb=" N AARGAN 20 " occ=0.50 ... (20 atoms not shown) pdb=" NH2BARGAN 20 " occ=0.50 Time building chain proxies: 11.56, per 1000 atoms: 0.25 Number of scatterers: 45454 At special positions: 0 Unit cell: (182.97, 167.58, 174.42, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 212 16.00 O 8263 8.00 N 7462 7.00 C 29517 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS 5 157 " - pdb=" SG CYS 5 163 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 3.61 Conformation dependent library (CDL) restraints added in 1.5 seconds 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10718 Finding SS restraints... Secondary structure from input PDB file: 210 helices and 48 sheets defined 55.7% alpha, 11.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.50 Creating SS restraints... Processing helix chain '0' and resid 4 through 24 removed outlier: 3.808A pdb=" N ILE 0 8 " --> pdb=" O ASP 0 4 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALA 0 9 " --> pdb=" O ILE 0 5 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N SER 0 14 " --> pdb=" O LEU 0 10 " (cutoff:3.500A) Proline residue: 0 18 - end of helix removed outlier: 3.525A pdb=" N ALA 0 22 " --> pdb=" O PRO 0 18 " (cutoff:3.500A) Processing helix chain '0' and resid 26 through 42 removed outlier: 3.527A pdb=" N ILE 0 32 " --> pdb=" O VAL 0 28 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL 0 33 " --> pdb=" O LYS 0 29 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N PHE 0 34 " --> pdb=" O PHE 0 30 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N VAL 0 35 " --> pdb=" O SER 0 31 " (cutoff:3.500A) Processing helix chain '0' and resid 49 through 76 removed outlier: 3.548A pdb=" N LEU 0 57 " --> pdb=" O ASN 0 53 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU 0 58 " --> pdb=" O GLY 0 54 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL 0 63 " --> pdb=" O LEU 0 59 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N MET 0 64 " --> pdb=" O SER 0 60 " (cutoff:3.500A) Proline residue: 0 66 - end of helix removed outlier: 3.684A pdb=" N TYR 0 72 " --> pdb=" O MET 0 68 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TYR 0 74 " --> pdb=" O ASP 0 70 " (cutoff:3.500A) Processing helix chain '0' and resid 84 through 107 removed outlier: 3.544A pdb=" N LEU 0 88 " --> pdb=" O ASP 0 84 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS 0 91 " --> pdb=" O SER 0 87 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VAL 0 92 " --> pdb=" O LEU 0 88 " (cutoff:3.500A) removed outlier: 4.343A pdb=" N GLY 0 98 " --> pdb=" O GLU 0 94 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N TYR 0 99 " --> pdb=" O GLY 0 95 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N TYR 0 102 " --> pdb=" O GLY 0 98 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LYS 0 105 " --> pdb=" O ASP 0 101 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N TYR 0 106 " --> pdb=" O TYR 0 102 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N SER 0 107 " --> pdb=" O LEU 0 103 " (cutoff:3.500A) Processing helix chain '0' and resid 113 through 118 removed outlier: 3.953A pdb=" N ALA 0 118 " --> pdb=" O PHE 0 114 " (cutoff:3.500A) Processing helix chain '0' and resid 146 through 167 removed outlier: 3.880A pdb=" N LYS 0 160 " --> pdb=" O LYS 0 156 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ILE 0 161 " --> pdb=" O SER 0 157 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TYR 0 164 " --> pdb=" O LYS 0 160 " (cutoff:3.500A) Processing helix chain '0' and resid 168 through 170 No H-bonds generated for 'chain '0' and resid 168 through 170' Processing helix chain '0' and resid 171 through 183 removed outlier: 3.539A pdb=" N LEU 0 180 " --> pdb=" O VAL 0 176 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU 0 181 " --> pdb=" O SER 0 177 " (cutoff:3.500A) Processing helix chain '0' and resid 190 through 205 Proline residue: 0 196 - end of helix removed outlier: 3.592A pdb=" N PHE 0 202 " --> pdb=" O LYS 0 198 " (cutoff:3.500A) Processing helix chain '0' and resid 206 through 220 removed outlier: 3.510A pdb=" N LEU 0 210 " --> pdb=" O ASP 0 206 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N SER 0 212 " --> pdb=" O TRP 0 208 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LYS 0 213 " --> pdb=" O THR 0 209 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N GLN 0 218 " --> pdb=" O GLY 0 214 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N TYR 0 219 " --> pdb=" O LEU 0 215 " (cutoff:3.500A) Processing helix chain '1' and resid 4 through 24 removed outlier: 3.524A pdb=" N ILE 1 8 " --> pdb=" O ASP 1 4 " (cutoff:3.500A) Proline residue: 1 18 - end of helix Processing helix chain '1' and resid 26 through 42 removed outlier: 3.645A pdb=" N PHE 1 30 " --> pdb=" O CYS 1 26 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE 1 32 " --> pdb=" O VAL 1 28 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N VAL 1 33 " --> pdb=" O LYS 1 29 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL 1 35 " --> pdb=" O SER 1 31 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ARG 1 38 " --> pdb=" O PHE 1 34 " (cutoff:3.500A) Processing helix chain '1' and resid 49 through 76 removed outlier: 3.530A pdb=" N GLY 1 54 " --> pdb=" O MET 1 50 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU 1 59 " --> pdb=" O VAL 1 55 " (cutoff:3.500A) Proline residue: 1 66 - end of helix removed outlier: 3.558A pdb=" N ALA 1 71 " --> pdb=" O ILE 1 67 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N TYR 1 72 " --> pdb=" O MET 1 68 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N VAL 1 73 " --> pdb=" O HIS 1 69 " (cutoff:3.500A) Processing helix chain '1' and resid 84 through 96 removed outlier: 3.618A pdb=" N LEU 1 88 " --> pdb=" O ASP 1 84 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU 1 96 " --> pdb=" O VAL 1 92 " (cutoff:3.500A) Processing helix chain '1' and resid 96 through 107 Processing helix chain '1' and resid 108 through 118 removed outlier: 3.863A pdb=" N VAL 1 112 " --> pdb=" O ASP 1 108 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA 1 118 " --> pdb=" O PHE 1 114 " (cutoff:3.500A) Processing helix chain '1' and resid 142 through 183 removed outlier: 3.558A pdb=" N LEU 1 146 " --> pdb=" O SER 1 142 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N LEU 1 147 " --> pdb=" O ILE 1 143 " (cutoff:3.500A) Proline residue: 1 148 - end of helix removed outlier: 3.669A pdb=" N ALA 1 151 " --> pdb=" O LEU 1 147 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N SER 1 153 " --> pdb=" O ALA 1 149 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS 1 156 " --> pdb=" O LEU 1 152 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ILE 1 161 " --> pdb=" O SER 1 157 " (cutoff:3.500A) Proline residue: 1 168 - end of helix removed outlier: 4.033A pdb=" N VAL 1 171 " --> pdb=" O LEU 1 167 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N SER 1 177 " --> pdb=" O ASP 1 173 " (cutoff:3.500A) Processing helix chain '1' and resid 190 through 204 Proline residue: 1 196 - end of helix removed outlier: 3.734A pdb=" N LEU 1 199 " --> pdb=" O THR 1 195 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N LEU 1 201 " --> pdb=" O ILE 1 197 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N PHE 1 202 " --> pdb=" O LYS 1 198 " (cutoff:3.500A) Processing helix chain '1' and resid 206 through 218 removed outlier: 3.719A pdb=" N SER 1 212 " --> pdb=" O TRP 1 208 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLN 1 218 " --> pdb=" O GLY 1 214 " (cutoff:3.500A) Processing helix chain '2' and resid 5 through 21 Proline residue: 2 18 - end of helix Processing helix chain '2' and resid 26 through 41 removed outlier: 4.806A pdb=" N ILE 2 32 " --> pdb=" O VAL 2 28 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N VAL 2 33 " --> pdb=" O LYS 2 29 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N PHE 2 34 " --> pdb=" O PHE 2 30 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N VAL 2 35 " --> pdb=" O SER 2 31 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG 2 38 " --> pdb=" O PHE 2 34 " (cutoff:3.500A) Processing helix chain '2' and resid 50 through 77 removed outlier: 3.798A pdb=" N PHE 2 62 " --> pdb=" O LEU 2 58 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL 2 63 " --> pdb=" O LEU 2 59 " (cutoff:3.500A) Proline residue: 2 66 - end of helix removed outlier: 3.690A pdb=" N ASP 2 70 " --> pdb=" O PRO 2 66 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA 2 71 " --> pdb=" O ILE 2 67 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N TYR 2 74 " --> pdb=" O ASP 2 70 " (cutoff:3.500A) Processing helix chain '2' and resid 84 through 106 removed outlier: 3.925A pdb=" N HIS 2 91 " --> pdb=" O SER 2 87 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL 2 92 " --> pdb=" O LEU 2 88 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASP 2 93 " --> pdb=" O SER 2 89 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU 2 94 " --> pdb=" O LYS 2 90 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N GLY 2 98 " --> pdb=" O GLU 2 94 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N TYR 2 99 " --> pdb=" O GLY 2 95 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG 2 100 " --> pdb=" O LEU 2 96 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N TYR 2 102 " --> pdb=" O GLY 2 98 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N TYR 2 106 " --> pdb=" O TYR 2 102 " (cutoff:3.500A) Processing helix chain '2' and resid 108 through 116 removed outlier: 3.567A pdb=" N VAL 2 112 " --> pdb=" O ASP 2 108 " (cutoff:3.500A) Processing helix chain '2' and resid 146 through 165 removed outlier: 3.603A pdb=" N ALA 2 151 " --> pdb=" O LEU 2 147 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU 2 152 " --> pdb=" O PRO 2 148 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N LYS 2 156 " --> pdb=" O LEU 2 152 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LYS 2 160 " --> pdb=" O LYS 2 156 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE 2 161 " --> pdb=" O SER 2 157 " (cutoff:3.500A) Processing helix chain '2' and resid 166 through 182 removed outlier: 3.693A pdb=" N VAL 2 171 " --> pdb=" O LEU 2 167 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N VAL 2 172 " --> pdb=" O PRO 2 168 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ASP 2 173 " --> pdb=" O PHE 2 169 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU 2 174 " --> pdb=" O VAL 2 170 " (cutoff:3.500A) Processing helix chain '2' and resid 190 through 206 Proline residue: 2 196 - end of helix removed outlier: 3.630A pdb=" N LEU 2 199 " --> pdb=" O THR 2 195 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU 2 201 " --> pdb=" O ILE 2 197 " (cutoff:3.500A) removed outlier: 4.309A pdb=" N PHE 2 202 " --> pdb=" O LYS 2 198 " (cutoff:3.500A) Processing helix chain '2' and resid 206 through 215 removed outlier: 4.050A pdb=" N SER 2 212 " --> pdb=" O TRP 2 208 " (cutoff:3.500A) Processing helix chain '3' and resid 4 through 16 removed outlier: 3.604A pdb=" N ILE 3 8 " --> pdb=" O ASP 3 4 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N SER 3 14 " --> pdb=" O LEU 3 10 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LEU 3 16 " --> pdb=" O ALA 3 12 " (cutoff:3.500A) Processing helix chain '3' and resid 16 through 24 removed outlier: 3.834A pdb=" N ALA 3 22 " --> pdb=" O PRO 3 18 " (cutoff:3.500A) Processing helix chain '3' and resid 26 through 42 removed outlier: 4.167A pdb=" N VAL 3 35 " --> pdb=" O SER 3 31 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG 3 38 " --> pdb=" O PHE 3 34 " (cutoff:3.500A) Processing helix chain '3' and resid 50 through 76 removed outlier: 3.729A pdb=" N VAL 3 55 " --> pdb=" O THR 3 51 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N VAL 3 63 " --> pdb=" O LEU 3 59 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N MET 3 64 " --> pdb=" O SER 3 60 " (cutoff:3.500A) Proline residue: 3 66 - end of helix removed outlier: 3.722A pdb=" N ALA 3 71 " --> pdb=" O ILE 3 67 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N TYR 3 72 " --> pdb=" O MET 3 68 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL 3 73 " --> pdb=" O HIS 3 69 " (cutoff:3.500A) Processing helix chain '3' and resid 84 through 96 removed outlier: 3.637A pdb=" N LEU 3 88 " --> pdb=" O ASP 3 84 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU 3 96 " --> pdb=" O VAL 3 92 " (cutoff:3.500A) Processing helix chain '3' and resid 96 through 107 removed outlier: 3.521A pdb=" N TYR 3 102 " --> pdb=" O GLY 3 98 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LYS 3 105 " --> pdb=" O ASP 3 101 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR 3 106 " --> pdb=" O TYR 3 102 " (cutoff:3.500A) Processing helix chain '3' and resid 108 through 118 removed outlier: 3.595A pdb=" N ALA 3 118 " --> pdb=" O PHE 3 114 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 145 Processing helix chain '3' and resid 146 through 183 removed outlier: 3.710A pdb=" N LYS 3 156 " --> pdb=" O LEU 3 152 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N TYR 3 164 " --> pdb=" O LYS 3 160 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU 3 165 " --> pdb=" O ILE 3 161 " (cutoff:3.500A) Proline residue: 3 168 - end of helix removed outlier: 4.038A pdb=" N VAL 3 171 " --> pdb=" O LEU 3 167 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL 3 172 " --> pdb=" O PRO 3 168 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL 3 176 " --> pdb=" O VAL 3 172 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER 3 177 " --> pdb=" O ASP 3 173 " (cutoff:3.500A) Processing helix chain '3' and resid 190 through 205 removed outlier: 3.575A pdb=" N THR 3 195 " --> pdb=" O VAL 3 191 " (cutoff:3.500A) Proline residue: 3 196 - end of helix removed outlier: 3.609A pdb=" N LEU 3 199 " --> pdb=" O THR 3 195 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL 3 200 " --> pdb=" O PRO 3 196 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU 3 201 " --> pdb=" O ILE 3 197 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N PHE 3 202 " --> pdb=" O LYS 3 198 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU 3 205 " --> pdb=" O LEU 3 201 " (cutoff:3.500A) Processing helix chain '3' and resid 206 through 218 removed outlier: 3.751A pdb=" N LEU 3 210 " --> pdb=" O ASP 3 206 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER 3 212 " --> pdb=" O TRP 3 208 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LYS 3 213 " --> pdb=" O THR 3 209 " (cutoff:3.500A) Processing helix chain '4' and resid 4 through 16 removed outlier: 3.555A pdb=" N ILE 4 8 " --> pdb=" O ASP 4 4 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU 4 16 " --> pdb=" O ALA 4 12 " (cutoff:3.500A) Processing helix chain '4' and resid 16 through 24 removed outlier: 3.614A pdb=" N ILE 4 20 " --> pdb=" O LEU 4 16 " (cutoff:3.500A) Processing helix chain '4' and resid 26 through 41 removed outlier: 3.720A pdb=" N PHE 4 30 " --> pdb=" O CYS 4 26 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE 4 32 " --> pdb=" O VAL 4 28 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL 4 33 " --> pdb=" O LYS 4 29 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU 4 41 " --> pdb=" O VAL 4 37 " (cutoff:3.500A) Processing helix chain '4' and resid 49 through 76 removed outlier: 3.768A pdb=" N GLY 4 54 " --> pdb=" O MET 4 50 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LEU 4 59 " --> pdb=" O VAL 4 55 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER 4 60 " --> pdb=" O ALA 4 56 " (cutoff:3.500A) Proline residue: 4 66 - end of helix removed outlier: 3.882A pdb=" N ASP 4 70 " --> pdb=" O PRO 4 66 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N ALA 4 71 " --> pdb=" O ILE 4 67 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N TYR 4 72 " --> pdb=" O MET 4 68 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL 4 73 " --> pdb=" O HIS 4 69 " (cutoff:3.500A) Processing helix chain '4' and resid 84 through 107 removed outlier: 3.707A pdb=" N VAL 4 92 " --> pdb=" O LEU 4 88 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASP 4 93 " --> pdb=" O SER 4 89 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N GLY 4 98 " --> pdb=" O GLU 4 94 " (cutoff:3.500A) removed outlier: 5.152A pdb=" N TYR 4 99 " --> pdb=" O GLY 4 95 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TYR 4 102 " --> pdb=" O GLY 4 98 " (cutoff:3.500A) Processing helix chain '4' and resid 108 through 124 removed outlier: 3.532A pdb=" N VAL 4 112 " --> pdb=" O ASP 4 108 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE 4 115 " --> pdb=" O LEU 4 111 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLU 4 116 " --> pdb=" O VAL 4 112 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ASN 4 117 " --> pdb=" O GLN 4 113 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LYS 4 121 " --> pdb=" O ASN 4 117 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ARG 4 122 " --> pdb=" O ALA 4 118 " (cutoff:3.500A) Processing helix chain '4' and resid 132 through 138 removed outlier: 3.770A pdb=" N LYS 4 135 " --> pdb=" O LYS 4 132 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLU 4 137 " --> pdb=" O ASP 4 134 " (cutoff:3.500A) Processing helix chain '4' and resid 146 through 165 removed outlier: 3.977A pdb=" N TYR 4 164 " --> pdb=" O LYS 4 160 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU 4 165 " --> pdb=" O ILE 4 161 " (cutoff:3.500A) Processing helix chain '4' and resid 166 through 183 removed outlier: 3.649A pdb=" N VAL 4 170 " --> pdb=" O TYR 4 166 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N VAL 4 172 " --> pdb=" O PRO 4 168 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL 4 175 " --> pdb=" O VAL 4 171 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N SER 4 177 " --> pdb=" O ASP 4 173 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEU 4 181 " --> pdb=" O SER 4 177 " (cutoff:3.500A) Processing helix chain '4' and resid 190 through 204 Proline residue: 4 196 - end of helix removed outlier: 3.655A pdb=" N PHE 4 202 " --> pdb=" O LYS 4 198 " (cutoff:3.500A) Processing helix chain '4' and resid 207 through 218 removed outlier: 4.602A pdb=" N LYS 4 213 " --> pdb=" O THR 4 209 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE 4 216 " --> pdb=" O SER 4 212 " (cutoff:3.500A) Processing helix chain '5' and resid 3 through 24 removed outlier: 3.744A pdb=" N ILE 5 9 " --> pdb=" O LEU 5 5 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA 5 14 " --> pdb=" O HIS 5 10 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ALA 5 17 " --> pdb=" O VAL 5 13 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N LEU 5 18 " --> pdb=" O ALA 5 14 " (cutoff:3.500A) Processing helix chain '5' and resid 25 through 27 No H-bonds generated for 'chain '5' and resid 25 through 27' Processing helix chain '5' and resid 42 through 55 removed outlier: 3.626A pdb=" N ILE 5 46 " --> pdb=" O PRO 5 42 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ILE 5 48 " --> pdb=" O ASN 5 44 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU 5 49 " --> pdb=" O ALA 5 45 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA 5 51 " --> pdb=" O ILE 5 47 " (cutoff:3.500A) Processing helix chain '5' and resid 69 through 89 removed outlier: 3.547A pdb=" N LEU 5 75 " --> pdb=" O ILE 5 71 " (cutoff:3.500A) Processing helix chain '5' and resid 89 through 106 removed outlier: 3.868A pdb=" N ARG 5 106 " --> pdb=" O ILE 5 102 " (cutoff:3.500A) Processing helix chain '5' and resid 124 through 140 removed outlier: 3.551A pdb=" N ASN 5 130 " --> pdb=" O ALA 5 126 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N ASN 5 140 " --> pdb=" O VAL 5 136 " (cutoff:3.500A) Processing helix chain '5' and resid 142 through 157 removed outlier: 3.608A pdb=" N VAL 5 149 " --> pdb=" O THR 5 145 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N LEU 5 150 " --> pdb=" O MET 5 146 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TYR 5 154 " --> pdb=" O LEU 5 150 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLN 5 155 " --> pdb=" O ASN 5 151 " (cutoff:3.500A) Processing helix chain '5' and resid 172 through 183 removed outlier: 3.693A pdb=" N ASN 5 180 " --> pdb=" O GLN 5 176 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N VAL 5 183 " --> pdb=" O GLN 5 179 " (cutoff:3.500A) Processing helix chain '5' and resid 185 through 206 removed outlier: 4.130A pdb=" N VAL 5 189 " --> pdb=" O ALA 5 185 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N LEU 5 190 " --> pdb=" O SER 5 186 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL 5 191 " --> pdb=" O PRO 5 187 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU 5 202 " --> pdb=" O PHE 5 198 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 209 No H-bonds generated for 'chain '5' and resid 207 through 209' Processing helix chain '5' and resid 210 through 230 removed outlier: 3.999A pdb=" N ILE 5 214 " --> pdb=" O ASN 5 210 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU 5 216 " --> pdb=" O PHE 5 212 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR 5 217 " --> pdb=" O ALA 5 213 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N SER 5 220 " --> pdb=" O LEU 5 216 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLY 5 221 " --> pdb=" O THR 5 217 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N VAL 5 224 " --> pdb=" O SER 5 220 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N MET 5 227 " --> pdb=" O ALA 5 223 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LEU 5 229 " --> pdb=" O LEU 5 225 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N TYR 5 230 " --> pdb=" O ILE 5 226 " (cutoff:3.500A) Processing helix chain '5' and resid 230 through 242 removed outlier: 3.725A pdb=" N VAL 5 234 " --> pdb=" O TYR 5 230 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU 5 235 " --> pdb=" O PHE 5 231 " (cutoff:3.500A) Proline residue: 5 236 - end of helix removed outlier: 3.706A pdb=" N VAL 5 239 " --> pdb=" O LEU 5 235 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU 5 240 " --> pdb=" O PRO 5 236 " (cutoff:3.500A) Processing helix chain '5' and resid 245 through 253 removed outlier: 4.182A pdb=" N SER 5 250 " --> pdb=" O THR 5 247 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N TRP 5 252 " --> pdb=" O LEU 5 249 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N PHE 5 253 " --> pdb=" O SER 5 250 " (cutoff:3.500A) Processing helix chain '6' and resid 3 through 19 removed outlier: 3.804A pdb=" N ALA 6 11 " --> pdb=" O ALA 6 7 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N LEU 6 12 " --> pdb=" O GLY 6 8 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL 6 15 " --> pdb=" O ALA 6 11 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU 6 16 " --> pdb=" O LEU 6 12 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ILE 6 17 " --> pdb=" O TYR 6 13 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER 6 19 " --> pdb=" O VAL 6 15 " (cutoff:3.500A) Processing helix chain '6' and resid 20 through 27 Processing helix chain '6' and resid 66 through 83 removed outlier: 4.046A pdb=" N VAL 6 70 " --> pdb=" O TRP 6 66 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LEU 6 71 " --> pdb=" O TYR 6 67 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N LEU 6 72 " --> pdb=" O GLY 6 68 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N SER 6 73 " --> pdb=" O GLU 6 69 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU 6 81 " --> pdb=" O GLN 6 77 " (cutoff:3.500A) Processing helix chain '7' and resid 2 through 25 removed outlier: 3.646A pdb=" N GLY 7 8 " --> pdb=" O LEU 7 4 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ALA 7 11 " --> pdb=" O ALA 7 7 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU 7 16 " --> pdb=" O LEU 7 12 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ILE 7 17 " --> pdb=" O TYR 7 13 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N TRP 7 21 " --> pdb=" O ILE 7 17 " (cutoff:3.500A) Proline residue: 7 22 - end of helix removed outlier: 3.649A pdb=" N VAL 7 25 " --> pdb=" O TRP 7 21 " (cutoff:3.500A) Processing helix chain '7' and resid 27 through 37 removed outlier: 3.599A pdb=" N GLY 7 34 " --> pdb=" O GLY 7 30 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN 7 37 " --> pdb=" O VAL 7 33 " (cutoff:3.500A) Processing helix chain '7' and resid 47 through 63 removed outlier: 4.519A pdb=" N ILE 7 51 " --> pdb=" O LEU 7 47 " (cutoff:3.500A) Processing helix chain '7' and resid 63 through 84 removed outlier: 3.631A pdb=" N ILE 7 79 " --> pdb=" O GLY 7 75 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 41 removed outlier: 3.503A pdb=" N GLY 8 8 " --> pdb=" O LEU 8 4 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU 8 16 " --> pdb=" O LEU 8 12 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N TRP 8 21 " --> pdb=" O ILE 8 17 " (cutoff:3.500A) Proline residue: 8 22 - end of helix removed outlier: 3.679A pdb=" N VAL 8 25 " --> pdb=" O TRP 8 21 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N VAL 8 39 " --> pdb=" O LEU 8 35 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N THR 8 40 " --> pdb=" O PHE 8 36 " (cutoff:3.500A) Processing helix chain '8' and resid 46 through 84 removed outlier: 3.545A pdb=" N ILE 8 51 " --> pdb=" O LEU 8 47 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LYS 8 52 " --> pdb=" O PRO 8 48 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU 8 54 " --> pdb=" O GLY 8 50 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N GLY 8 65 " --> pdb=" O PHE 8 61 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N TRP 8 66 " --> pdb=" O LEU 8 62 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N GLY 8 68 " --> pdb=" O SER 8 64 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU 8 69 " --> pdb=" O GLY 8 65 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR 8 74 " --> pdb=" O VAL 8 70 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ARG 8 76 " --> pdb=" O LEU 8 72 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ALA 8 84 " --> pdb=" O PHE 8 80 " (cutoff:3.500A) Processing helix chain '9' and resid 2 through 19 removed outlier: 3.772A pdb=" N VAL 9 15 " --> pdb=" O ALA 9 11 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N LEU 9 16 " --> pdb=" O LEU 9 12 " (cutoff:3.500A) Processing helix chain '9' and resid 19 through 40 removed outlier: 3.604A pdb=" N ILE 9 29 " --> pdb=" O VAL 9 25 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLY 9 30 " --> pdb=" O ALA 9 26 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL 9 33 " --> pdb=" O ILE 9 29 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLY 9 34 " --> pdb=" O GLY 9 30 " (cutoff:3.500A) Processing helix chain '9' and resid 48 through 84 removed outlier: 4.049A pdb=" N LEU 9 54 " --> pdb=" O GLY 9 50 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N GLY 9 65 " --> pdb=" O PHE 9 61 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N TRP 9 66 " --> pdb=" O LEU 9 62 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLY 9 68 " --> pdb=" O SER 9 64 " (cutoff:3.500A) removed outlier: 5.208A pdb=" N GLU 9 69 " --> pdb=" O GLY 9 65 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N VAL 9 70 " --> pdb=" O TRP 9 66 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU 9 71 " --> pdb=" O TYR 9 67 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE 9 79 " --> pdb=" O GLY 9 75 " (cutoff:3.500A) Processing helix chain 'A' and resid 61 through 65 removed outlier: 3.733A pdb=" N ARG A 65 " --> pdb=" O MET A 62 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 88 removed outlier: 3.860A pdb=" N GLU A 82 " --> pdb=" O ASN A 78 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LYS A 83 " --> pdb=" O ALA A 79 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU A 86 " --> pdb=" O GLU A 82 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 107 No H-bonds generated for 'chain 'A' and resid 105 through 107' Processing helix chain 'A' and resid 118 through 130 removed outlier: 3.649A pdb=" N PHE A 122 " --> pdb=" O SER A 118 " (cutoff:3.500A) Processing helix chain 'A' and resid 152 through 165 removed outlier: 3.711A pdb=" N ASP A 157 " --> pdb=" O PRO A 153 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N MET A 158 " --> pdb=" O VAL A 154 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ASN A 161 " --> pdb=" O ASP A 157 " (cutoff:3.500A) Processing helix chain 'A' and resid 166 through 170 Processing helix chain 'AM' and resid 64 through 101 removed outlier: 3.602A pdb=" N ALAAM 68 " --> pdb=" O PROAM 64 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N SERAM 75 " --> pdb=" O GLNAM 71 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TYRAM 77 " --> pdb=" O METAM 73 " (cutoff:3.500A) Processing helix chain 'AN' and resid 32 through 57 removed outlier: 3.860A pdb=" N SERAN 38 " --> pdb=" O LEUAN 34 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILEAN 42 " --> pdb=" O SERAN 38 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALAAN 43 " --> pdb=" O GLYAN 39 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THRAN 44 " --> pdb=" O SERAN 40 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ALAAN 45 " --> pdb=" O ALAAN 41 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ASPAN 47 " --> pdb=" O ALAAN 43 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILEAN 51 " --> pdb=" O ASPAN 47 " (cutoff:3.500A) Processing helix chain 'AN' and resid 63 through 101 removed outlier: 3.707A pdb=" N ILEAN 69 " --> pdb=" O LYSAN 65 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VALAN 95 " --> pdb=" O GLYAN 91 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N GLUAN 96 " --> pdb=" O VALAN 92 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N THRAN 97 " --> pdb=" O GLYAN 93 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEUAN 98 " --> pdb=" O ALAAN 94 " (cutoff:3.500A) Processing helix chain 'AO' and resid 29 through 57 removed outlier: 3.546A pdb=" N LEUAO 33 " --> pdb=" O LEUAO 29 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALAAO 36 " --> pdb=" O ARGAO 32 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLNAO 49 " --> pdb=" O ALAAO 45 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ILEAO 51 " --> pdb=" O ASPAO 47 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N THRAO 52 " --> pdb=" O LYSAO 48 " (cutoff:3.500A) Processing helix chain 'AO' and resid 63 through 101 removed outlier: 3.511A pdb=" N SERAO 70 " --> pdb=" O GLUAO 66 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILEAO 74 " --> pdb=" O SERAO 70 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N SERAO 75 " --> pdb=" O GLNAO 71 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYRAO 80 " --> pdb=" O ASPAO 76 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N THRAO 88 " --> pdb=" O VALAO 84 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N VALAO 95 " --> pdb=" O GLYAO 91 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEUAO 98 " --> pdb=" O ALAAO 94 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEUAO 99 " --> pdb=" O VALAO 95 " (cutoff:3.500A) Processing helix chain 'AP' and resid 28 through 57 removed outlier: 3.897A pdb=" N GLNAP 35 " --> pdb=" O ASPAP 31 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILEAP 42 " --> pdb=" O SERAP 38 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ALAAP 43 " --> pdb=" O GLYAP 39 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LYSAP 48 " --> pdb=" O THRAP 44 " (cutoff:3.500A) Processing helix chain 'AP' and resid 63 through 101 removed outlier: 3.876A pdb=" N LEUAP 67 " --> pdb=" O ASPAP 63 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ALAAP 68 " --> pdb=" O PROAP 64 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ILEAP 69 " --> pdb=" O LYSAP 65 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VALAP 81 " --> pdb=" O TYRAP 77 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEUAP 87 " --> pdb=" O METAP 83 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N LEUAP 98 " --> pdb=" O ALAAP 94 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 29 through 57 removed outlier: 3.700A pdb=" N LEUAQ 33 " --> pdb=" O LEUAQ 29 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALAAQ 43 " --> pdb=" O GLYAQ 39 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASPAQ 47 " --> pdb=" O ALAAQ 43 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYSAQ 48 " --> pdb=" O THRAQ 44 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLNAQ 49 " --> pdb=" O ALAAQ 45 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 63 through 100 removed outlier: 3.514A pdb=" N ALAAQ 68 " --> pdb=" O PROAQ 64 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ILEAQ 69 " --> pdb=" O LYSAQ 65 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLUAQ 72 " --> pdb=" O ALAAQ 68 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILEAQ 74 " --> pdb=" O SERAQ 70 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SERAQ 75 " --> pdb=" O GLNAQ 71 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VALAQ 81 " --> pdb=" O TYRAQ 77 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SERAQ 82 " --> pdb=" O ASNAQ 78 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LEUAQ 98 " --> pdb=" O ALAAQ 94 " (cutoff:3.500A) Processing helix chain 'AR' and resid 29 through 57 removed outlier: 3.850A pdb=" N ILEAR 42 " --> pdb=" O SERAR 38 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ALAAR 43 " --> pdb=" O GLYAR 39 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VALAR 46 " --> pdb=" O ILEAR 42 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THRAR 52 " --> pdb=" O LYSAR 48 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARGAR 54 " --> pdb=" O THRAR 50 " (cutoff:3.500A) Processing helix chain 'AR' and resid 57 through 63 removed outlier: 3.776A pdb=" N VALAR 61 " --> pdb=" O ASPAR 57 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ASPAR 63 " --> pdb=" O ASNAR 59 " (cutoff:3.500A) Processing helix chain 'AR' and resid 63 through 101 removed outlier: 3.624A pdb=" N ILEAR 69 " --> pdb=" O LYSAR 65 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VALAR 81 " --> pdb=" O TYRAR 77 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N SERAR 82 " --> pdb=" O ASNAR 78 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEUAR 87 " --> pdb=" O METAR 83 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N THRAR 97 " --> pdb=" O GLYAR 93 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LEUAR 98 " --> pdb=" O ALAAR 94 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N SERAR 101 " --> pdb=" O THRAR 97 " (cutoff:3.500A) Processing helix chain 'AS' and resid 23 through 28 Processing helix chain 'AS' and resid 30 through 37 removed outlier: 3.953A pdb=" N LEUAS 34 " --> pdb=" O ALAAS 30 " (cutoff:3.500A) Processing helix chain 'AS' and resid 40 through 80 removed outlier: 3.518A pdb=" N LEUAS 44 " --> pdb=" O ASPAS 40 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N GLUAS 53 " --> pdb=" O SERAS 49 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASNAS 59 " --> pdb=" O ASNAS 55 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ALAAS 60 " --> pdb=" O LEUAS 56 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N VALAS 67 " --> pdb=" O ASNAS 63 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N PHEAS 68 " --> pdb=" O THRAS 64 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASPAS 72 " --> pdb=" O PHEAS 68 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILEAS 75 " --> pdb=" O ILEAS 71 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILEAS 76 " --> pdb=" O ASPAS 72 " (cutoff:3.500A) Processing helix chain 'AT' and resid 23 through 29 Processing helix chain 'AT' and resid 30 through 37 removed outlier: 3.697A pdb=" N LEUAT 34 " --> pdb=" O ALAAT 30 " (cutoff:3.500A) Processing helix chain 'AT' and resid 40 through 80 removed outlier: 3.568A pdb=" N ALAAT 45 " --> pdb=" O PROAT 41 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLUAT 53 " --> pdb=" O SERAT 49 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ASNAT 59 " --> pdb=" O ASNAT 55 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALAAT 60 " --> pdb=" O LEUAT 56 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N VALAT 67 " --> pdb=" O ASNAT 63 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N PHEAT 68 " --> pdb=" O THRAT 64 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ASPAT 72 " --> pdb=" O PHEAT 68 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILEAT 75 " --> pdb=" O ILEAT 71 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ILEAT 76 " --> pdb=" O ASPAT 72 " (cutoff:3.500A) Processing helix chain 'AU' and resid 23 through 29 Processing helix chain 'AU' and resid 30 through 37 removed outlier: 3.872A pdb=" N LEUAU 34 " --> pdb=" O ALAAU 30 " (cutoff:3.500A) Processing helix chain 'AU' and resid 40 through 80 removed outlier: 3.589A pdb=" N LEUAU 44 " --> pdb=" O ASPAU 40 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALAAU 45 " --> pdb=" O PROAU 41 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLUAU 53 " --> pdb=" O SERAU 49 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ASNAU 59 " --> pdb=" O ASNAU 55 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALAAU 60 " --> pdb=" O LEUAU 56 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYSAU 66 " --> pdb=" O SERAU 62 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N VALAU 67 " --> pdb=" O ASNAU 63 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N PHEAU 68 " --> pdb=" O THRAU 64 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASPAU 72 " --> pdb=" O PHEAU 68 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILEAU 75 " --> pdb=" O ILEAU 71 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ILEAU 76 " --> pdb=" O ASPAU 72 " (cutoff:3.500A) Processing helix chain 'AV' and resid 23 through 29 Processing helix chain 'AV' and resid 30 through 37 removed outlier: 3.838A pdb=" N LEUAV 34 " --> pdb=" O ALAAV 30 " (cutoff:3.500A) Processing helix chain 'AV' and resid 40 through 80 removed outlier: 3.538A pdb=" N LEUAV 44 " --> pdb=" O ASPAV 40 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ALAAV 45 " --> pdb=" O PROAV 41 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLUAV 53 " --> pdb=" O SERAV 49 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASNAV 59 " --> pdb=" O ASNAV 55 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ALAAV 60 " --> pdb=" O LEUAV 56 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYSAV 66 " --> pdb=" O SERAV 62 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N VALAV 67 " --> pdb=" O ASNAV 63 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N PHEAV 68 " --> pdb=" O THRAV 64 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASPAV 72 " --> pdb=" O PHEAV 68 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILEAV 75 " --> pdb=" O ILEAV 71 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILEAV 76 " --> pdb=" O ASPAV 72 " (cutoff:3.500A) Processing helix chain 'AW' and resid 23 through 28 Processing helix chain 'AW' and resid 30 through 37 removed outlier: 3.745A pdb=" N LEUAW 34 " --> pdb=" O ALAAW 30 " (cutoff:3.500A) Processing helix chain 'AW' and resid 40 through 80 removed outlier: 3.711A pdb=" N LEUAW 44 " --> pdb=" O ASPAW 40 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALAAW 45 " --> pdb=" O PROAW 41 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLUAW 53 " --> pdb=" O SERAW 49 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASNAW 59 " --> pdb=" O ASNAW 55 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ALAAW 60 " --> pdb=" O LEUAW 56 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYSAW 66 " --> pdb=" O SERAW 62 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N VALAW 67 " --> pdb=" O ASNAW 63 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N PHEAW 68 " --> pdb=" O THRAW 64 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASPAW 72 " --> pdb=" O PHEAW 68 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ILEAW 75 " --> pdb=" O ILEAW 71 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ILEAW 76 " --> pdb=" O ASPAW 72 " (cutoff:3.500A) Processing helix chain 'AX' and resid 10 through 20 removed outlier: 4.778A pdb=" N PHEAX 16 " --> pdb=" O VALAX 12 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASPAX 17 " --> pdb=" O SERAX 13 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VALAX 20 " --> pdb=" O PHEAX 16 " (cutoff:3.500A) Processing helix chain 'AX' and resid 22 through 37 removed outlier: 3.892A pdb=" N THRAX 28 " --> pdb=" O GLNAX 24 " (cutoff:3.500A) Processing helix chain 'AX' and resid 40 through 78 removed outlier: 4.193A pdb=" N GLUAX 53 " --> pdb=" O SERAX 49 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N TYRAX 54 " --> pdb=" O LYSAX 50 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASNAX 55 " --> pdb=" O LEUAX 51 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEUAX 56 " --> pdb=" O SERAX 52 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N THRAX 64 " --> pdb=" O ALAAX 60 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N VALAX 65 " --> pdb=" O GLNAX 61 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASNAX 78 " --> pdb=" O ALAAX 74 " (cutoff:3.500A) Processing helix chain 'AY' and resid 7 through 20 Processing helix chain 'AY' and resid 22 through 35 removed outlier: 3.646A pdb=" N VALAY 27 " --> pdb=" O LEUAY 23 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N THRAY 28 " --> pdb=" O GLNAY 24 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALAAY 35 " --> pdb=" O LEUAY 31 " (cutoff:3.500A) Processing helix chain 'AY' and resid 40 through 78 removed outlier: 3.637A pdb=" N ALAAY 45 " --> pdb=" O PROAY 41 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ALAAY 46 " --> pdb=" O ALAAY 42 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SERAY 52 " --> pdb=" O GLNAY 48 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLUAY 53 " --> pdb=" O SERAY 49 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N SERAY 62 " --> pdb=" O ARGAY 58 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N THRAY 64 " --> pdb=" O ALAAY 60 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N VALAY 65 " --> pdb=" O GLNAY 61 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYSAY 66 " --> pdb=" O SERAY 62 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ILEAY 71 " --> pdb=" O VALAY 67 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N ASPAY 72 " --> pdb=" O PHEAY 68 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 7 through 19 removed outlier: 3.633A pdb=" N PHEAZ 16 " --> pdb=" O VALAZ 12 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASPAZ 17 " --> pdb=" O SERAZ 13 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 22 through 27 removed outlier: 3.834A pdb=" N VALAZ 27 " --> pdb=" O LEUAZ 23 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 52 through 72 removed outlier: 3.586A pdb=" N ARGAZ 58 " --> pdb=" O TYRAZ 54 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLNAZ 61 " --> pdb=" O TYRAZ 57 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ASPAZ 72 " --> pdb=" O PHEAZ 68 " (cutoff:3.500A) Processing helix chain 'AZ' and resid 72 through 78 removed outlier: 3.549A pdb=" N GLNAZ 77 " --> pdb=" O ALAAZ 73 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 65 removed outlier: 3.619A pdb=" N ARG B 65 " --> pdb=" O MET B 62 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 89 removed outlier: 3.770A pdb=" N LEU B 80 " --> pdb=" O ASP B 76 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU B 82 " --> pdb=" O ASN B 78 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU B 86 " --> pdb=" O GLU B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 107 No H-bonds generated for 'chain 'B' and resid 105 through 107' Processing helix chain 'B' and resid 118 through 130 removed outlier: 4.001A pdb=" N ASN B 124 " --> pdb=" O ASN B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 152 through 167 removed outlier: 3.514A pdb=" N ASP B 157 " --> pdb=" O PRO B 153 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N MET B 158 " --> pdb=" O VAL B 154 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASN B 161 " --> pdb=" O ASP B 157 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N MET B 165 " --> pdb=" O ASN B 161 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASP B 167 " --> pdb=" O ALA B 163 " (cutoff:3.500A) Processing helix chain 'BA' and resid 7 through 20 removed outlier: 3.744A pdb=" N PHEBA 16 " --> pdb=" O VALBA 12 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASPBA 17 " --> pdb=" O SERBA 13 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N VALBA 20 " --> pdb=" O PHEBA 16 " (cutoff:3.500A) Processing helix chain 'BA' and resid 52 through 78 removed outlier: 3.625A pdb=" N VALBA 65 " --> pdb=" O GLNBA 61 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYSBA 66 " --> pdb=" O SERBA 62 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASPBA 70 " --> pdb=" O LYSBA 66 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ASPBA 72 " --> pdb=" O PHEBA 68 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALABA 73 " --> pdb=" O LYSBA 69 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ILEBA 75 " --> pdb=" O ILEBA 71 " (cutoff:3.500A) Processing helix chain 'BB' and resid 7 through 18 removed outlier: 3.616A pdb=" N PHEBB 16 " --> pdb=" O VALBB 12 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N THRBB 18 " --> pdb=" O ALABB 14 " (cutoff:3.500A) Processing helix chain 'BB' and resid 52 through 56 Processing helix chain 'BB' and resid 56 through 70 removed outlier: 3.925A pdb=" N ALABB 60 " --> pdb=" O LEUBB 56 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N GLNBB 61 " --> pdb=" O TYRBB 57 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SERBB 62 " --> pdb=" O ARGBB 58 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASNBB 63 " --> pdb=" O ASNBB 59 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N VALBB 65 " --> pdb=" O GLNBB 61 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ASPBB 70 " --> pdb=" O LYSBB 66 " (cutoff:3.500A) Processing helix chain 'BB' and resid 72 through 78 Processing helix chain 'BC' and resid 7 through 18 Processing helix chain 'BC' and resid 52 through 77 removed outlier: 3.689A pdb=" N LEUBC 56 " --> pdb=" O SERBC 52 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLNBC 61 " --> pdb=" O TYRBC 57 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ASNBC 63 " --> pdb=" O ASNBC 59 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N THRBC 64 " --> pdb=" O ALABC 60 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N VALBC 65 " --> pdb=" O GLNBC 61 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LYSBC 66 " --> pdb=" O SERBC 62 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASPBC 72 " --> pdb=" O PHEBC 68 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILEBC 75 " --> pdb=" O ILEBC 71 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILEBC 76 " --> pdb=" O ASPBC 72 " (cutoff:3.500A) removed outlier: 4.224A pdb=" N GLNBC 77 " --> pdb=" O ALABC 73 " (cutoff:3.500A) Processing helix chain 'BD' and resid 7 through 19 removed outlier: 3.571A pdb=" N SERBD 13 " --> pdb=" O LEUBD 9 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHEBD 16 " --> pdb=" O VALBD 12 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASPBD 17 " --> pdb=" O SERBD 13 " (cutoff:3.500A) Processing helix chain 'BD' and resid 52 through 74 removed outlier: 3.825A pdb=" N TYRBD 57 " --> pdb=" O GLUBD 53 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALABD 60 " --> pdb=" O LEUBD 56 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASNBD 63 " --> pdb=" O ASNBD 59 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N THRBD 64 " --> pdb=" O ALABD 60 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N ASPBD 72 " --> pdb=" O PHEBD 68 " (cutoff:3.500A) Processing helix chain 'BE' and resid 7 through 19 removed outlier: 3.721A pdb=" N SERBE 13 " --> pdb=" O LEUBE 9 " (cutoff:3.500A) Processing helix chain 'BE' and resid 56 through 78 removed outlier: 3.777A pdb=" N SERBE 62 " --> pdb=" O ARGBE 58 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ASNBE 63 " --> pdb=" O ASNBE 59 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N LYSBE 66 " --> pdb=" O SERBE 62 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N PHEBE 68 " --> pdb=" O THRBE 64 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ASPBE 70 " --> pdb=" O LYSBE 66 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ALABE 73 " --> pdb=" O LYSBE 69 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILEBE 76 " --> pdb=" O ASPBE 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 43 through 49 removed outlier: 3.565A pdb=" N ASP C 47 " --> pdb=" O ARG C 43 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ALA C 48 " --> pdb=" O THR C 44 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET C 49 " --> pdb=" O PHE C 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 43 through 49' Processing helix chain 'C' and resid 76 through 89 removed outlier: 3.810A pdb=" N GLU C 82 " --> pdb=" O ASN C 78 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU C 86 " --> pdb=" O GLU C 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 107 removed outlier: 3.723A pdb=" N MET C 107 " --> pdb=" O ALA C 104 " (cutoff:3.500A) Processing helix chain 'C' and resid 118 through 129 removed outlier: 3.895A pdb=" N PHE C 122 " --> pdb=" O SER C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 152 through 168 removed outlier: 3.677A pdb=" N ASP C 157 " --> pdb=" O PRO C 153 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N MET C 158 " --> pdb=" O VAL C 154 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN C 161 " --> pdb=" O ASP C 157 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N MET C 166 " --> pdb=" O ALA C 162 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP C 167 " --> pdb=" O ALA C 163 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LYS C 168 " --> pdb=" O THR C 164 " (cutoff:3.500A) Processing helix chain 'D' and resid 61 through 65 removed outlier: 3.665A pdb=" N ALA D 64 " --> pdb=" O LYS D 61 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ARG D 65 " --> pdb=" O MET D 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 61 through 65' Processing helix chain 'D' and resid 76 through 88 removed outlier: 3.895A pdb=" N GLU D 82 " --> pdb=" O ASN D 78 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LYS D 83 " --> pdb=" O ALA D 79 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU D 86 " --> pdb=" O GLU D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 107 No H-bonds generated for 'chain 'D' and resid 105 through 107' Processing helix chain 'D' and resid 118 through 130 Processing helix chain 'D' and resid 152 through 164 removed outlier: 3.901A pdb=" N ASP D 157 " --> pdb=" O PRO D 153 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N MET D 158 " --> pdb=" O VAL D 154 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 89 removed outlier: 3.571A pdb=" N GLU F 82 " --> pdb=" O ASN F 78 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU F 86 " --> pdb=" O GLU F 82 " (cutoff:3.500A) Processing helix chain 'F' and resid 105 through 107 No H-bonds generated for 'chain 'F' and resid 105 through 107' Processing helix chain 'F' and resid 118 through 130 Processing helix chain 'F' and resid 152 through 168 removed outlier: 3.537A pdb=" N MET F 158 " --> pdb=" O VAL F 154 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ASN F 161 " --> pdb=" O ASP F 157 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N MET F 166 " --> pdb=" O ALA F 162 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS F 168 " --> pdb=" O THR F 164 " (cutoff:3.500A) Processing helix chain 'G' and resid 61 through 65 removed outlier: 3.936A pdb=" N ARG G 65 " --> pdb=" O MET G 62 " (cutoff:3.500A) Processing helix chain 'G' and resid 76 through 88 removed outlier: 3.659A pdb=" N LEU G 80 " --> pdb=" O ASP G 76 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLU G 82 " --> pdb=" O ASN G 78 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU G 86 " --> pdb=" O GLU G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 107 removed outlier: 3.754A pdb=" N MET G 107 " --> pdb=" O ALA G 104 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 129 removed outlier: 4.133A pdb=" N PHE G 125 " --> pdb=" O GLU G 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 152 through 168 removed outlier: 3.504A pdb=" N MET G 158 " --> pdb=" O VAL G 154 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASN G 161 " --> pdb=" O ASP G 157 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N MET G 166 " --> pdb=" O ALA G 162 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP G 167 " --> pdb=" O ALA G 163 " (cutoff:3.500A) Processing helix chain 'H' and resid 47 through 51 removed outlier: 4.062A pdb=" N LEU H 51 " --> pdb=" O ALA H 48 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 65 removed outlier: 3.518A pdb=" N ALA H 64 " --> pdb=" O LYS H 61 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG H 65 " --> pdb=" O MET H 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 61 through 65' Processing helix chain 'H' and resid 76 through 88 removed outlier: 3.856A pdb=" N GLU H 82 " --> pdb=" O ASN H 78 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N LYS H 83 " --> pdb=" O ALA H 79 " (cutoff:3.500A) Processing helix chain 'H' and resid 105 through 107 No H-bonds generated for 'chain 'H' and resid 105 through 107' Processing helix chain 'H' and resid 118 through 130 removed outlier: 3.662A pdb=" N PHE H 122 " --> pdb=" O SER H 118 " (cutoff:3.500A) Processing helix chain 'H' and resid 152 through 168 removed outlier: 3.708A pdb=" N ASP H 157 " --> pdb=" O PRO H 153 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N MET H 158 " --> pdb=" O VAL H 154 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASN H 161 " --> pdb=" O ASP H 157 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N MET H 166 " --> pdb=" O ALA H 162 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASP H 167 " --> pdb=" O ALA H 163 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N LYS H 168 " --> pdb=" O THR H 164 " (cutoff:3.500A) Processing helix chain 'I' and resid 43 through 49 removed outlier: 3.612A pdb=" N ALA I 48 " --> pdb=" O THR I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 61 through 65 removed outlier: 3.901A pdb=" N ARG I 65 " --> pdb=" O MET I 62 " (cutoff:3.500A) Processing helix chain 'I' and resid 76 through 88 removed outlier: 3.932A pdb=" N GLU I 82 " --> pdb=" O ASN I 78 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS I 83 " --> pdb=" O ALA I 79 " (cutoff:3.500A) Processing helix chain 'I' and resid 105 through 107 No H-bonds generated for 'chain 'I' and resid 105 through 107' Processing helix chain 'I' and resid 118 through 130 removed outlier: 3.714A pdb=" N ASN I 124 " --> pdb=" O ASN I 120 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE I 125 " --> pdb=" O GLU I 121 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU I 126 " --> pdb=" O PHE I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 152 through 165 removed outlier: 3.613A pdb=" N MET I 158 " --> pdb=" O VAL I 154 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ASN I 161 " --> pdb=" O ASP I 157 " (cutoff:3.500A) Processing helix chain 'J' and resid 43 through 49 removed outlier: 3.625A pdb=" N ALA J 48 " --> pdb=" O THR J 44 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N MET J 49 " --> pdb=" O PHE J 45 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 88 removed outlier: 3.537A pdb=" N LEU J 80 " --> pdb=" O ASP J 76 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLU J 82 " --> pdb=" O ASN J 78 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LEU J 86 " --> pdb=" O GLU J 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 105 through 107 No H-bonds generated for 'chain 'J' and resid 105 through 107' Processing helix chain 'J' and resid 118 through 130 removed outlier: 3.524A pdb=" N LYS J 127 " --> pdb=" O ASN J 123 " (cutoff:3.500A) Processing helix chain 'J' and resid 155 through 168 removed outlier: 4.014A pdb=" N ASN J 161 " --> pdb=" O ASP J 157 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ASP J 167 " --> pdb=" O ALA J 163 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N LYS J 168 " --> pdb=" O THR J 164 " (cutoff:3.500A) Processing helix chain 'K' and resid 61 through 66 removed outlier: 3.937A pdb=" N ARG K 65 " --> pdb=" O MET K 62 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LYS K 66 " --> pdb=" O ALA K 63 " (cutoff:3.500A) Processing helix chain 'K' and resid 76 through 88 removed outlier: 3.645A pdb=" N GLU K 82 " --> pdb=" O ASN K 78 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS K 83 " --> pdb=" O ALA K 79 " (cutoff:3.500A) Processing helix chain 'K' and resid 103 through 107 removed outlier: 3.778A pdb=" N MET K 107 " --> pdb=" O ALA K 104 " (cutoff:3.500A) Processing helix chain 'K' and resid 118 through 130 removed outlier: 3.616A pdb=" N PHE K 122 " --> pdb=" O SER K 118 " (cutoff:3.500A) Processing helix chain 'K' and resid 152 through 168 removed outlier: 3.848A pdb=" N ASN K 161 " --> pdb=" O ASP K 157 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N MET K 166 " --> pdb=" O ALA K 162 " (cutoff:3.500A) Processing helix chain 'L' and resid 47 through 51 removed outlier: 4.100A pdb=" N LEU L 51 " --> pdb=" O ALA L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 61 through 65 removed outlier: 3.761A pdb=" N ARG L 65 " --> pdb=" O MET L 62 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 89 removed outlier: 3.929A pdb=" N LEU L 86 " --> pdb=" O GLU L 82 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 107 No H-bonds generated for 'chain 'L' and resid 105 through 107' Processing helix chain 'L' and resid 118 through 130 removed outlier: 3.528A pdb=" N ASN L 124 " --> pdb=" O ASN L 120 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N PHE L 125 " --> pdb=" O GLU L 121 " (cutoff:3.500A) Processing helix chain 'L' and resid 152 through 169 removed outlier: 3.601A pdb=" N MET L 158 " --> pdb=" O VAL L 154 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ASN L 161 " --> pdb=" O ASP L 157 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP L 167 " --> pdb=" O ALA L 163 " (cutoff:3.500A) Processing helix chain 'M' and resid 61 through 65 removed outlier: 3.828A pdb=" N ARG M 65 " --> pdb=" O MET M 62 " (cutoff:3.500A) Processing helix chain 'M' and resid 76 through 89 removed outlier: 3.515A pdb=" N GLU M 82 " --> pdb=" O ASN M 78 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU M 86 " --> pdb=" O GLU M 82 " (cutoff:3.500A) Processing helix chain 'M' and resid 105 through 107 No H-bonds generated for 'chain 'M' and resid 105 through 107' Processing helix chain 'M' and resid 118 through 129 removed outlier: 3.544A pdb=" N ASN M 124 " --> pdb=" O ASN M 120 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N PHE M 125 " --> pdb=" O GLU M 121 " (cutoff:3.500A) Processing helix chain 'M' and resid 152 through 164 removed outlier: 3.825A pdb=" N ASP M 157 " --> pdb=" O PRO M 153 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N MET M 158 " --> pdb=" O VAL M 154 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 51 removed outlier: 4.156A pdb=" N LEU N 51 " --> pdb=" O ALA N 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 61 through 65 removed outlier: 3.995A pdb=" N ARG N 65 " --> pdb=" O MET N 62 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 89 Processing helix chain 'N' and resid 105 through 107 No H-bonds generated for 'chain 'N' and resid 105 through 107' Processing helix chain 'N' and resid 118 through 130 Processing helix chain 'N' and resid 152 through 167 removed outlier: 3.682A pdb=" N ASP N 157 " --> pdb=" O PRO N 153 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N MET N 158 " --> pdb=" O VAL N 154 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N MET N 165 " --> pdb=" O ASN N 161 " (cutoff:3.500A) Processing helix chain 'O' and resid 43 through 49 Processing helix chain 'O' and resid 76 through 89 removed outlier: 3.838A pdb=" N GLU O 82 " --> pdb=" O ASN O 78 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU O 86 " --> pdb=" O GLU O 82 " (cutoff:3.500A) Processing helix chain 'O' and resid 105 through 107 No H-bonds generated for 'chain 'O' and resid 105 through 107' Processing helix chain 'O' and resid 118 through 130 removed outlier: 3.622A pdb=" N ASN O 124 " --> pdb=" O ASN O 120 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE O 125 " --> pdb=" O GLU O 121 " (cutoff:3.500A) Processing helix chain 'O' and resid 152 through 162 removed outlier: 3.635A pdb=" N MET O 158 " --> pdb=" O VAL O 154 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ASN O 161 " --> pdb=" O ASP O 157 " (cutoff:3.500A) Processing helix chain 'P' and resid 43 through 49 removed outlier: 3.557A pdb=" N MET P 49 " --> pdb=" O PHE P 45 " (cutoff:3.500A) Processing helix chain 'P' and resid 61 through 65 removed outlier: 3.813A pdb=" N ARG P 65 " --> pdb=" O MET P 62 " (cutoff:3.500A) Processing helix chain 'P' and resid 76 through 88 removed outlier: 3.832A pdb=" N LEU P 86 " --> pdb=" O GLU P 82 " (cutoff:3.500A) Processing helix chain 'P' and resid 105 through 107 No H-bonds generated for 'chain 'P' and resid 105 through 107' Processing helix chain 'P' and resid 118 through 129 removed outlier: 3.505A pdb=" N PHE P 125 " --> pdb=" O GLU P 121 " (cutoff:3.500A) Processing helix chain 'P' and resid 152 through 168 removed outlier: 3.644A pdb=" N ASP P 157 " --> pdb=" O PRO P 153 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET P 158 " --> pdb=" O VAL P 154 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N MET P 165 " --> pdb=" O ASN P 161 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N MET P 166 " --> pdb=" O ALA P 162 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP P 167 " --> pdb=" O ALA P 163 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N LYS P 168 " --> pdb=" O THR P 164 " (cutoff:3.500A) Processing helix chain 'Q' and resid 43 through 49 removed outlier: 3.620A pdb=" N ALA Q 48 " --> pdb=" O THR Q 44 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N MET Q 49 " --> pdb=" O PHE Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 61 through 65 removed outlier: 3.661A pdb=" N ALA Q 64 " --> pdb=" O LYS Q 61 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ARG Q 65 " --> pdb=" O MET Q 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 61 through 65' Processing helix chain 'Q' and resid 76 through 89 removed outlier: 3.832A pdb=" N GLU Q 82 " --> pdb=" O ASN Q 78 " (cutoff:3.500A) Processing helix chain 'Q' and resid 105 through 107 No H-bonds generated for 'chain 'Q' and resid 105 through 107' Processing helix chain 'Q' and resid 118 through 130 Processing helix chain 'Q' and resid 152 through 168 removed outlier: 3.626A pdb=" N ASP Q 157 " --> pdb=" O PRO Q 153 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASN Q 161 " --> pdb=" O ASP Q 157 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '5' and resid 163 through 164 removed outlier: 3.669A pdb=" N TYR 5 254 " --> pdb=" O THR 5 164 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 35 through 40 removed outlier: 5.738A pdb=" N ILE A 68 " --> pdb=" O ASP A 39 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N LYS A 67 " --> pdb=" O TRP X 386 " (cutoff:3.500A) removed outlier: 8.211A pdb=" N PHE X 388 " --> pdb=" O LYS A 67 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N THR A 69 " --> pdb=" O PHE X 388 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N HIS X 385 " --> pdb=" O MET X 381 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N SER X 370 " --> pdb=" O LYS X 380 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLY Q 34 " --> pdb=" O TYR X 373 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ILE Q 68 " --> pdb=" O ASP Q 39 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N LYS Q 67 " --> pdb=" O TRP V 386 " (cutoff:3.500A) removed outlier: 8.622A pdb=" N PHE V 388 " --> pdb=" O LYS Q 67 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N THR Q 69 " --> pdb=" O PHE V 388 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N HIS V 385 " --> pdb=" O MET V 381 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N MET V 381 " --> pdb=" O HIS V 385 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER V 370 " --> pdb=" O LYS V 380 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 57 through 59 Processing sheet with id=AA4, first strand: chain 'A' and resid 108 through 113 removed outlier: 3.683A pdb=" N ARG A 108 " --> pdb=" O GLY A 151 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLY A 151 " --> pdb=" O ARG A 108 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'AN' and resid 16 through 19 removed outlier: 17.370A pdb=" N BVALAN 17 " --> pdb=" O VAL Q 111 " (cutoff:3.500A) removed outlier: 19.250A pdb=" N VAL Q 111 " --> pdb=" O BVALAN 17 " (cutoff:3.500A) removed outlier: 20.067A pdb=" N BILEAN 19 " --> pdb=" O ASN Q 109 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASN Q 109 " --> pdb=" O AILEAN 19 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL Q 112 " --> pdb=" O PHE Q 147 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'AO' and resid 16 through 18 removed outlier: 3.900A pdb=" N VALAO 17 " --> pdb=" O VAL N 111 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N VAL N 111 " --> pdb=" O VALAO 17 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'AP' and resid 16 through 18 Processing sheet with id=AA8, first strand: chain 'AQ' and resid 15 through 18 removed outlier: 4.507A pdb=" N GLNAQ 15 " --> pdb=" O SER H 113 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N SER H 113 " --> pdb=" O GLNAQ 15 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ARG H 108 " --> pdb=" O GLY H 151 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'AR' and resid 16 through 18 removed outlier: 3.599A pdb=" N VALAR 17 " --> pdb=" O VAL D 111 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N VAL D 112 " --> pdb=" O PHE D 147 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'Y' and resid 379 through 382 removed outlier: 6.329A pdb=" N HIS Y 385 " --> pdb=" O MET Y 381 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N LYS B 67 " --> pdb=" O TRP Y 386 " (cutoff:3.500A) removed outlier: 8.385A pdb=" N PHE Y 388 " --> pdb=" O LYS B 67 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N THR B 69 " --> pdb=" O PHE Y 388 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N ILE B 68 " --> pdb=" O ASP B 39 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP B 39 " --> pdb=" O ILE B 68 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY B 34 " --> pdb=" O TYR a 373 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER a 370 " --> pdb=" O LYS a 380 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N HIS a 385 " --> pdb=" O MET a 381 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N LYS C 67 " --> pdb=" O TRP a 386 " (cutoff:3.500A) removed outlier: 8.168A pdb=" N PHE a 388 " --> pdb=" O LYS C 67 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N THR C 69 " --> pdb=" O PHE a 388 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ILE C 68 " --> pdb=" O ASP C 39 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N PHE b 371 " --> pdb=" O VAL C 36 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 57 through 59 Processing sheet with id=AB3, first strand: chain 'B' and resid 108 through 113 Processing sheet with id=AB4, first strand: chain 'C' and resid 57 through 59 removed outlier: 6.473A pdb=" N ILE C 58 " --> pdb=" O ILE C 101 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 108 through 113 Processing sheet with id=AB6, first strand: chain 'F' and resid 35 through 40 removed outlier: 5.905A pdb=" N ILE F 68 " --> pdb=" O ASP F 39 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N LYS F 67 " --> pdb=" O TRP d 386 " (cutoff:3.500A) removed outlier: 8.358A pdb=" N PHE d 388 " --> pdb=" O LYS F 67 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N THR F 69 " --> pdb=" O PHE d 388 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N HIS d 385 " --> pdb=" O MET d 381 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N SER d 370 " --> pdb=" O LYS d 380 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY D 34 " --> pdb=" O TYR d 373 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASP D 39 " --> pdb=" O ILE D 68 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE D 68 " --> pdb=" O ASP D 39 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N LYS D 67 " --> pdb=" O TRP b 386 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N PHE b 388 " --> pdb=" O LYS D 67 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N THR D 69 " --> pdb=" O PHE b 388 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N HIS b 385 " --> pdb=" O MET b 381 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 57 through 59 Processing sheet with id=AB8, first strand: chain 'E' and resid 371 through 373 Processing sheet with id=AB9, first strand: chain 'F' and resid 57 through 59 Processing sheet with id=AC1, first strand: chain 'F' and resid 108 through 113 removed outlier: 3.638A pdb=" N VAL F 112 " --> pdb=" O PHE F 147 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N PHE F 147 " --> pdb=" O VAL F 112 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 35 through 37 removed outlier: 6.927A pdb=" N LYS J 67 " --> pdb=" O TRP j 386 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N HIS j 385 " --> pdb=" O MET j 381 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N SER j 370 " --> pdb=" O LYS j 380 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP I 39 " --> pdb=" O ILE I 68 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N ILE I 68 " --> pdb=" O ASP I 39 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS I 67 " --> pdb=" O TRP h 386 " (cutoff:3.500A) removed outlier: 8.402A pdb=" N PHE h 388 " --> pdb=" O LYS I 67 " (cutoff:3.500A) removed outlier: 7.726A pdb=" N THR I 69 " --> pdb=" O PHE h 388 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N HIS h 385 " --> pdb=" O MET h 381 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N TYR h 378 " --> pdb=" O GLN h 372 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER h 370 " --> pdb=" O LYS h 380 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N PHE h 371 " --> pdb=" O VAL H 36 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP H 39 " --> pdb=" O ILE H 68 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N ILE H 68 " --> pdb=" O ASP H 39 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N LYS H 67 " --> pdb=" O TRP g 386 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N PHE g 388 " --> pdb=" O LYS H 67 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N THR H 69 " --> pdb=" O PHE g 388 " (cutoff:3.500A) removed outlier: 6.346A pdb=" N HIS g 385 " --> pdb=" O MET g 381 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N SER g 370 " --> pdb=" O LYS g 380 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY G 34 " --> pdb=" O TYR g 373 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP G 39 " --> pdb=" O ILE G 68 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N ILE G 68 " --> pdb=" O ASP G 39 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N LYS G 67 " --> pdb=" O TRP e 386 " (cutoff:3.500A) removed outlier: 8.247A pdb=" N PHE e 388 " --> pdb=" O LYS G 67 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N THR G 69 " --> pdb=" O PHE e 388 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N HIS e 385 " --> pdb=" O MET e 381 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N SER e 370 " --> pdb=" O LYS e 380 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 57 through 59 removed outlier: 6.590A pdb=" N ILE G 58 " --> pdb=" O ILE G 101 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 108 through 113 removed outlier: 3.772A pdb=" N VAL G 112 " --> pdb=" O PHE G 147 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 57 through 59 removed outlier: 6.461A pdb=" N ILE H 58 " --> pdb=" O ILE H 101 " (cutoff:3.500A) removed outlier: 8.505A pdb=" N ASP H 103 " --> pdb=" O ILE H 58 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 57 through 59 removed outlier: 6.515A pdb=" N ILE I 58 " --> pdb=" O ILE I 101 " (cutoff:3.500A) removed outlier: 8.545A pdb=" N ASP I 103 " --> pdb=" O ILE I 58 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 108 through 113 removed outlier: 3.523A pdb=" N VAL I 112 " --> pdb=" O PHE I 147 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'J' and resid 57 through 59 removed outlier: 6.361A pdb=" N ILE J 58 " --> pdb=" O ILE J 101 " (cutoff:3.500A) removed outlier: 8.253A pdb=" N ASP J 103 " --> pdb=" O ILE J 58 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'J' and resid 108 through 113 Processing sheet with id=AD1, first strand: chain 'L' and resid 35 through 37 removed outlier: 6.851A pdb=" N LYS L 67 " --> pdb=" O TRP m 386 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N HIS m 385 " --> pdb=" O MET m 381 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N SER m 370 " --> pdb=" O LYS m 380 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLY K 34 " --> pdb=" O TYR m 373 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N ILE K 68 " --> pdb=" O ASP K 39 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N LYS K 67 " --> pdb=" O TRP k 386 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N PHE k 388 " --> pdb=" O LYS K 67 " (cutoff:3.500A) removed outlier: 7.334A pdb=" N THR K 69 " --> pdb=" O PHE k 388 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N HIS k 385 " --> pdb=" O MET k 381 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N TYR k 378 " --> pdb=" O GLN k 372 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N SER k 370 " --> pdb=" O LYS k 380 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'K' and resid 57 through 59 Processing sheet with id=AD3, first strand: chain 'L' and resid 57 through 59 removed outlier: 6.378A pdb=" N ILE L 58 " --> pdb=" O ILE L 101 " (cutoff:3.500A) removed outlier: 8.385A pdb=" N ASP L 103 " --> pdb=" O ILE L 58 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'L' and resid 108 through 113 removed outlier: 3.687A pdb=" N ARG L 108 " --> pdb=" O GLY L 151 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLY L 151 " --> pdb=" O ARG L 108 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'N' and resid 35 through 40 removed outlier: 3.540A pdb=" N ASP N 39 " --> pdb=" O ILE N 68 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N ILE N 68 " --> pdb=" O ASP N 39 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N LYS N 67 " --> pdb=" O TRP R 386 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N PHE R 388 " --> pdb=" O LYS N 67 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N THR N 69 " --> pdb=" O PHE R 388 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N HIS R 385 " --> pdb=" O MET R 381 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N SER R 370 " --> pdb=" O LYS R 380 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE R 371 " --> pdb=" O VAL M 36 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N TYR R 373 " --> pdb=" O GLY M 34 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N GLY M 34 " --> pdb=" O TYR R 373 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP M 39 " --> pdb=" O ILE M 68 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N ILE M 68 " --> pdb=" O ASP M 39 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LYS M 67 " --> pdb=" O TRP n 386 " (cutoff:3.500A) removed outlier: 8.446A pdb=" N PHE n 388 " --> pdb=" O LYS M 67 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N THR M 69 " --> pdb=" O PHE n 388 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N HIS n 385 " --> pdb=" O MET n 381 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'M' and resid 57 through 59 Processing sheet with id=AD7, first strand: chain 'M' and resid 108 through 113 removed outlier: 3.590A pdb=" N VAL M 112 " --> pdb=" O PHE M 147 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N PHE M 147 " --> pdb=" O VAL M 112 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'N' and resid 57 through 59 removed outlier: 6.403A pdb=" N ILE N 58 " --> pdb=" O ILE N 101 " (cutoff:3.500A) removed outlier: 8.379A pdb=" N ASP N 103 " --> pdb=" O ILE N 58 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'P' and resid 35 through 40 removed outlier: 3.962A pdb=" N ASP P 39 " --> pdb=" O ILE P 68 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N ILE P 68 " --> pdb=" O ASP P 39 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N LYS P 67 " --> pdb=" O TRP U 386 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N PHE U 388 " --> pdb=" O LYS P 67 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N THR P 69 " --> pdb=" O PHE U 388 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N HIS U 385 " --> pdb=" O MET U 381 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N SER U 370 " --> pdb=" O LYS U 380 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N GLY O 34 " --> pdb=" O TYR U 373 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASP O 39 " --> pdb=" O ILE O 68 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N ILE O 68 " --> pdb=" O ASP O 39 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N LYS O 67 " --> pdb=" O TRP S 386 " (cutoff:3.500A) removed outlier: 8.370A pdb=" N PHE S 388 " --> pdb=" O LYS O 67 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N THR O 69 " --> pdb=" O PHE S 388 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N HIS S 385 " --> pdb=" O MET S 381 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N SER S 370 " --> pdb=" O LYS S 380 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'O' and resid 57 through 59 Processing sheet with id=AE2, first strand: chain 'O' and resid 108 through 113 removed outlier: 3.525A pdb=" N VAL O 112 " --> pdb=" O PHE O 147 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'P' and resid 57 through 59 Processing sheet with id=AE4, first strand: chain 'P' and resid 108 through 113 Processing sheet with id=AE5, first strand: chain 'Q' and resid 57 through 59 Processing sheet with id=AE6, first strand: chain 'T' and resid 371 through 373 Processing sheet with id=AE7, first strand: chain 'W' and resid 371 through 373 removed outlier: 3.600A pdb=" N GLN W 372 " --> pdb=" O ILE W 379 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Z' and resid 371 through 373 Processing sheet with id=AE9, first strand: chain 'c' and resid 371 through 373 Processing sheet with id=AF1, first strand: chain 'f' and resid 371 through 373 Processing sheet with id=AF2, first strand: chain 'i' and resid 371 through 373 Processing sheet with id=AF3, first strand: chain 'l' and resid 371 through 373 2125 hydrogen bonds defined for protein. 6147 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: 9.86 Time building geometry restraints manager: 4.79 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 12559 1.33 - 1.46: 10448 1.46 - 1.58: 23090 1.58 - 1.70: 10 1.70 - 1.82: 408 Bond restraints: 46515 Sorted by residual: bond pdb=" C THR 1 195 " pdb=" N PRO 1 196 " ideal model delta sigma weight residual 1.334 1.397 -0.063 2.34e-02 1.83e+03 7.36e+00 bond pdb=" CG ARG 0 109 " pdb=" CD ARG 0 109 " ideal model delta sigma weight residual 1.520 1.439 0.081 3.00e-02 1.11e+03 7.21e+00 bond pdb=" CB VALAY 67 " pdb=" CG2 VALAY 67 " ideal model delta sigma weight residual 1.521 1.438 0.083 3.30e-02 9.18e+02 6.27e+00 bond pdb=" C ILE 2 46 " pdb=" N PRO 2 47 " ideal model delta sigma weight residual 1.334 1.391 -0.057 2.34e-02 1.83e+03 5.96e+00 bond pdb=" CA ARG N 143 " pdb=" CB ARG N 143 " ideal model delta sigma weight residual 1.531 1.606 -0.075 3.12e-02 1.03e+03 5.81e+00 ... (remaining 46510 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.73: 62197 3.73 - 7.45: 707 7.45 - 11.18: 84 11.18 - 14.90: 5 14.90 - 18.63: 2 Bond angle restraints: 62995 Sorted by residual: angle pdb=" CA LEU A 90 " pdb=" CB LEU A 90 " pdb=" CG LEU A 90 " ideal model delta sigma weight residual 116.30 134.93 -18.63 3.50e+00 8.16e-02 2.83e+01 angle pdb=" N LEU 1 167 " pdb=" CA LEU 1 167 " pdb=" C LEU 1 167 " ideal model delta sigma weight residual 109.81 121.31 -11.50 2.21e+00 2.05e-01 2.71e+01 angle pdb=" CA ARG H 143 " pdb=" CB ARG H 143 " pdb=" CG ARG H 143 " ideal model delta sigma weight residual 114.10 124.47 -10.37 2.00e+00 2.50e-01 2.69e+01 angle pdb=" C PRO G 29 " pdb=" N VAL G 30 " pdb=" CA VAL G 30 " ideal model delta sigma weight residual 121.97 131.18 -9.21 1.80e+00 3.09e-01 2.62e+01 angle pdb=" N LYSBE 15 " pdb=" CA LYSBE 15 " pdb=" CB LYSBE 15 " ideal model delta sigma weight residual 110.28 117.56 -7.28 1.55e+00 4.16e-01 2.21e+01 ... (remaining 62990 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.01: 24590 18.01 - 36.01: 2468 36.01 - 54.02: 429 54.02 - 72.02: 72 72.02 - 90.03: 31 Dihedral angle restraints: 27590 sinusoidal: 10919 harmonic: 16671 Sorted by residual: dihedral pdb=" CA GLN 8 41 " pdb=" C GLN 8 41 " pdb=" N LEU 8 42 " pdb=" CA LEU 8 42 " ideal model delta harmonic sigma weight residual 180.00 135.81 44.19 0 5.00e+00 4.00e-02 7.81e+01 dihedral pdb=" CA LEU b 366 " pdb=" C LEU b 366 " pdb=" N LYS b 367 " pdb=" CA LYS b 367 " ideal model delta harmonic sigma weight residual -180.00 -145.99 -34.01 0 5.00e+00 4.00e-02 4.63e+01 dihedral pdb=" CA LEU k 366 " pdb=" C LEU k 366 " pdb=" N LYS k 367 " pdb=" CA LYS k 367 " ideal model delta harmonic sigma weight residual -180.00 -151.08 -28.92 0 5.00e+00 4.00e-02 3.34e+01 ... (remaining 27587 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.095: 6136 0.095 - 0.189: 766 0.189 - 0.284: 40 0.284 - 0.378: 5 0.378 - 0.473: 1 Chirality restraints: 6948 Sorted by residual: chirality pdb=" CB ILE Q 28 " pdb=" CA ILE Q 28 " pdb=" CG1 ILE Q 28 " pdb=" CG2 ILE Q 28 " both_signs ideal model delta sigma weight residual False 2.64 2.17 0.47 2.00e-01 2.50e+01 5.59e+00 chirality pdb=" CA THR 1 195 " pdb=" N THR 1 195 " pdb=" C THR 1 195 " pdb=" CB THR 1 195 " both_signs ideal model delta sigma weight residual False 2.53 2.16 0.37 2.00e-01 2.50e+01 3.34e+00 chirality pdb=" CB ILE P 58 " pdb=" CA ILE P 58 " pdb=" CG1 ILE P 58 " pdb=" CG2 ILE P 58 " both_signs ideal model delta sigma weight residual False 2.64 2.30 0.34 2.00e-01 2.50e+01 2.91e+00 ... (remaining 6945 not shown) Planarity restraints: 7985 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VALAN 84 " 0.024 2.00e-02 2.50e+03 4.86e-02 2.36e+01 pdb=" C VALAN 84 " -0.084 2.00e-02 2.50e+03 pdb=" O VALAN 84 " 0.031 2.00e-02 2.50e+03 pdb=" N SERAN 85 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU 8 16 " -0.024 2.00e-02 2.50e+03 4.71e-02 2.21e+01 pdb=" C LEU 8 16 " 0.081 2.00e-02 2.50e+03 pdb=" O LEU 8 16 " -0.030 2.00e-02 2.50e+03 pdb=" N ILE 8 17 " -0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASNAQ 53 " -0.023 2.00e-02 2.50e+03 4.57e-02 2.09e+01 pdb=" C ASNAQ 53 " 0.079 2.00e-02 2.50e+03 pdb=" O ASNAQ 53 " -0.029 2.00e-02 2.50e+03 pdb=" N ARGAQ 54 " -0.027 2.00e-02 2.50e+03 ... (remaining 7982 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 7532 2.75 - 3.29: 41153 3.29 - 3.83: 72520 3.83 - 4.36: 83167 4.36 - 4.90: 145108 Nonbonded interactions: 349480 Sorted by model distance: nonbonded pdb=" O GLNAS 24 " pdb=" OG1 THRAS 28 " model vdw 2.214 3.040 nonbonded pdb=" O VAL 2 191 " pdb=" OG1 THR 2 195 " model vdw 2.226 3.040 nonbonded pdb=" OD2 ASP J 40 " pdb=" OG1 THR J 44 " model vdw 2.240 3.040 nonbonded pdb=" O LYSAN 48 " pdb=" OG1 THRAN 52 " model vdw 2.257 3.040 nonbonded pdb=" O LEU 7 60 " pdb=" OG SER 7 64 " model vdw 2.257 3.040 ... (remaining 349475 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain '0' and resid 3 through 220) selection = (chain '1' and (resid 3 through 118 or resid 141 through 220)) selection = (chain '2' and (resid 3 through 118 or resid 141 through 220)) selection = (chain '3' and (resid 3 through 118 or resid 141 through 220)) selection = (chain '4' and (resid 3 through 118 or resid 141 through 220)) } ncs_group { reference = chain '7' selection = chain '8' selection = (chain '9' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 84)) } ncs_group { reference = (chain 'A' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'B' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'C' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'D' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'F' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'G' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'H' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'I' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'J' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'K' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'L' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'M' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'N' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'O' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'P' and (resid 32 through 42 or resid 44 through 170)) selection = (chain 'Q' and (resid 32 through 42 or resid 44 through 170)) } ncs_group { reference = (chain 'AN' and resid 31 through 101) selection = (chain 'AO' and resid 31 through 101) selection = (chain 'AP' and resid 31 through 101) selection = (chain 'AQ' and resid 31 through 101) selection = (chain 'AR' and resid 31 through 101) } ncs_group { reference = chain 'AS' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AW' } ncs_group { reference = chain 'AX' selection = (chain 'AY' and resid 8 through 80) } ncs_group { reference = (chain 'AZ' and (resid 3 through 26 or resid 51 through 80)) selection = chain 'BA' } ncs_group { reference = (chain 'BB' and (resid 3 through 19 or resid 55 through 80)) selection = (chain 'BC' and (resid 3 through 19 or resid 55 through 80)) selection = (chain 'BD' and (resid 3 through 19 or resid 55 through 80)) selection = chain 'BE' } ncs_group { reference = (chain 'E' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'R' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'S' and resid 365 through 391) selection = (chain 'T' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'U' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'V' and resid 365 through 391) selection = (chain 'W' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'X' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'Y' and resid 365 through 391) selection = (chain 'Z' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'a' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'b' and resid 365 through 391) selection = (chain 'c' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'd' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'e' and resid 365 through 391) selection = (chain 'f' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'g' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'h' and resid 365 through 391) selection = (chain 'i' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'j' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'k' and resid 365 through 391) selection = (chain 'l' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'm' and (resid 365 through 389 or (resid 390 and (name N or name CA or na \ me C or name O or name CB )) or resid 391)) selection = (chain 'n' and resid 365 through 391) } 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=0.40 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: 1.090 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: 0.040 Extract box with map and model: 0.630 Check model and map are aligned: 0.130 Set scattering table: 0.150 Process input model: 40.880 Find NCS groups from input model: 0.820 Set up NCS constraints: 0.140 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:1.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.230 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 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 : 0.007 0.088 46516 Z= 0.322 Angle : 1.101 18.630 62997 Z= 0.599 Chirality : 0.061 0.473 6948 Planarity : 0.010 0.099 7985 Dihedral : 14.751 90.027 16869 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 4.56 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.14 % Favored : 95.78 % Rotamer: Outliers : 1.08 % Allowed : 8.12 % Favored : 90.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.56 (0.07), residues: 5563 helix: -4.28 (0.04), residues: 3010 sheet: -1.65 (0.17), residues: 696 loop : -2.99 (0.11), residues: 1857 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.029 0.001 ARG O 115 TYR 0.030 0.003 TYR 0 166 PHE 0.045 0.003 PHE J 147 TRP 0.074 0.003 TRP V 365 HIS 0.011 0.002 HIS F 75 Details of bonding type rmsd covalent geometry : bond 0.00711 (46515) covalent geometry : angle 1.10037 (62995) SS BOND : bond 0.00431 ( 1) SS BOND : angle 3.56935 ( 2) hydrogen bonds : bond 0.18742 ( 2125) hydrogen bonds : angle 7.54852 ( 6147) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2003 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 1950 time to evaluate : 1.188 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 29 LYS cc_start: 0.9005 (tttt) cc_final: 0.8734 (ttmm) REVERT: 0 36 MET cc_start: 0.8993 (ttm) cc_final: 0.8743 (ttp) REVERT: 0 68 MET cc_start: 0.8828 (tpt) cc_final: 0.8590 (tpp) REVERT: 0 156 LYS cc_start: 0.9224 (ttmt) cc_final: 0.8890 (tppt) REVERT: 0 160 LYS cc_start: 0.9007 (ptpp) cc_final: 0.8664 (pttm) REVERT: 1 50 MET cc_start: 0.8663 (ttt) cc_final: 0.8444 (tmm) REVERT: 1 94 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8168 (tp30) REVERT: 1 165 LEU cc_start: 0.8667 (mm) cc_final: 0.8310 (mm) REVERT: 1 173 ASP cc_start: 0.8203 (t70) cc_final: 0.7882 (t0) REVERT: 2 17 LEU cc_start: 0.9344 (tp) cc_final: 0.9132 (tp) REVERT: 2 29 LYS cc_start: 0.9166 (ttmm) cc_final: 0.8896 (tptp) REVERT: 2 72 TYR cc_start: 0.8691 (t80) cc_final: 0.8168 (t80) REVERT: 2 74 TYR cc_start: 0.7965 (m-80) cc_final: 0.7148 (m-80) REVERT: 2 76 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8099 (mm-30) REVERT: 2 193 ILE cc_start: 0.9597 (mt) cc_final: 0.9389 (mp) REVERT: 3 57 LEU cc_start: 0.9055 (tp) cc_final: 0.8835 (tt) REVERT: 3 77 ASP cc_start: 0.8798 (m-30) cc_final: 0.8430 (m-30) REVERT: 3 90 LYS cc_start: 0.9320 (mttt) cc_final: 0.8906 (tppp) REVERT: 3 156 LYS cc_start: 0.9537 (tmtt) cc_final: 0.9222 (ptmm) REVERT: 3 187 MET cc_start: 0.6143 (mtp) cc_final: 0.5835 (mtm) REVERT: 3 188 MET cc_start: 0.8814 (tpt) cc_final: 0.8563 (tpp) REVERT: 3 206 ASP cc_start: 0.8390 (t0) cc_final: 0.8057 (t0) REVERT: 3 211 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8931 (pt) REVERT: 3 215 LEU cc_start: 0.9327 (mt) cc_final: 0.8910 (mt) REVERT: 4 10 LEU cc_start: 0.9204 (tt) cc_final: 0.8874 (pp) REVERT: 4 17 LEU cc_start: 0.9090 (tt) cc_final: 0.8532 (mt) REVERT: 4 26 CYS cc_start: 0.8750 (p) cc_final: 0.8382 (p) REVERT: 4 50 MET cc_start: 0.8784 (tmm) cc_final: 0.8560 (tmm) REVERT: 4 90 LYS cc_start: 0.9279 (tppt) cc_final: 0.9035 (tppp) REVERT: 4 110 GLU cc_start: 0.8290 (pm20) cc_final: 0.7794 (tp30) REVERT: 4 166 TYR cc_start: 0.8613 (t80) cc_final: 0.8208 (t80) REVERT: 4 209 THR cc_start: 0.9377 (p) cc_final: 0.8637 (p) REVERT: 4 210 LEU cc_start: 0.8641 (pp) cc_final: 0.8426 (pp) REVERT: 5 86 CYS cc_start: 0.8619 (p) cc_final: 0.8390 (p) REVERT: 5 98 LEU cc_start: 0.9620 (tp) cc_final: 0.9144 (tt) REVERT: 5 146 MET cc_start: 0.8680 (tmm) cc_final: 0.8456 (ppp) REVERT: 5 182 LEU cc_start: 0.9300 (mm) cc_final: 0.9045 (pp) REVERT: 6 14 LEU cc_start: 0.9564 (mt) cc_final: 0.8992 (mt) REVERT: 6 67 TYR cc_start: 0.7535 (m-10) cc_final: 0.6771 (m-10) REVERT: 6 74 TYR cc_start: 0.8485 (t80) cc_final: 0.8067 (t80) REVERT: 6 80 PHE cc_start: 0.8815 (t80) cc_final: 0.8337 (m-80) REVERT: 7 10 LYS cc_start: 0.8433 (tptt) cc_final: 0.8174 (tppt) REVERT: 7 49 PHE cc_start: 0.7749 (m-80) cc_final: 0.7355 (m-80) REVERT: 8 19 SER cc_start: 0.8257 (m) cc_final: 0.7916 (p) REVERT: 8 54 LEU cc_start: 0.9308 (tp) cc_final: 0.8940 (mt) REVERT: 9 52 LYS cc_start: 0.9192 (ttmm) cc_final: 0.8946 (ttpt) REVERT: 9 53 LEU cc_start: 0.9033 (tp) cc_final: 0.8586 (tp) REVERT: 9 74 TYR cc_start: 0.8340 (t80) cc_final: 0.7815 (t80) REVERT: 9 76 ARG cc_start: 0.8493 (ttm110) cc_final: 0.8222 (ptm160) REVERT: A 100 TYR cc_start: 0.7534 (m-80) cc_final: 0.7106 (m-10) REVERT: A 107 MET cc_start: 0.8706 (ttm) cc_final: 0.8455 (ttt) REVERT: AN 47 ASP cc_start: 0.8983 (m-30) cc_final: 0.8725 (m-30) REVERT: AN 87 LEU cc_start: 0.9474 (mt) cc_final: 0.8800 (mm) REVERT: AN 90 LYS cc_start: 0.9346 (mmmt) cc_final: 0.9011 (tptp) REVERT: AO 67 LEU cc_start: 0.9487 (mt) cc_final: 0.9282 (mp) REVERT: AO 69 ILE cc_start: 0.9589 (tp) cc_final: 0.8521 (tp) REVERT: AP 18 ASN cc_start: 0.9072 (p0) cc_final: 0.8691 (p0) REVERT: AP 31 ASP cc_start: 0.8747 (t0) cc_final: 0.7532 (t0) REVERT: AP 51 ILE cc_start: 0.8812 (tp) cc_final: 0.8511 (tp) REVERT: AP 55 ILE cc_start: 0.9138 (mm) cc_final: 0.8706 (pt) REVERT: AP 77 TYR cc_start: 0.8866 (t80) cc_final: 0.8314 (t80) REVERT: AP 99 LEU cc_start: 0.9282 (mm) cc_final: 0.8684 (mm) REVERT: AQ 40 SER cc_start: 0.9021 (m) cc_final: 0.8799 (p) REVERT: AQ 57 ASP cc_start: 0.8551 (t70) cc_final: 0.8080 (p0) REVERT: AQ 67 LEU cc_start: 0.9427 (mm) cc_final: 0.8872 (mm) REVERT: AQ 69 ILE cc_start: 0.9293 (mt) cc_final: 0.8313 (tp) REVERT: AQ 73 MET cc_start: 0.8770 (mtm) cc_final: 0.7292 (mtm) REVERT: AQ 86 THR cc_start: 0.9449 (p) cc_final: 0.9188 (t) REVERT: AQ 100 ARG cc_start: 0.8565 (tpp80) cc_final: 0.8197 (mtt-85) REVERT: AR 22 MET cc_start: 0.5402 (tpp) cc_final: 0.5082 (tpt) REVERT: AR 63 ASP cc_start: 0.7816 (t0) cc_final: 0.7590 (t70) REVERT: AR 69 ILE cc_start: 0.9212 (mm) cc_final: 0.8727 (mm) REVERT: AR 72 GLU cc_start: 0.8949 (tp30) cc_final: 0.8460 (tp30) REVERT: AR 73 MET cc_start: 0.9354 (mpp) cc_final: 0.9111 (mpp) REVERT: AR 76 ASP cc_start: 0.8931 (m-30) cc_final: 0.8450 (m-30) REVERT: AR 86 THR cc_start: 0.9336 (t) cc_final: 0.9081 (m) REVERT: AS 50 LYS cc_start: 0.8706 (tptt) cc_final: 0.8452 (tttt) REVERT: AS 56 LEU cc_start: 0.9487 (OUTLIER) cc_final: 0.9238 (mm) REVERT: AT 23 LEU cc_start: 0.8330 (tp) cc_final: 0.7559 (mm) REVERT: AT 26 GLN cc_start: 0.8725 (pt0) cc_final: 0.8521 (pm20) REVERT: AT 28 THR cc_start: 0.7586 (OUTLIER) cc_final: 0.7308 (p) REVERT: AT 58 ARG cc_start: 0.8045 (mmt180) cc_final: 0.7712 (mmm-85) REVERT: AT 66 LYS cc_start: 0.8738 (tptp) cc_final: 0.8145 (tppp) REVERT: AU 43 LEU cc_start: 0.8820 (mt) cc_final: 0.8502 (tt) REVERT: AU 44 LEU cc_start: 0.8110 (pp) cc_final: 0.7765 (pt) REVERT: AU 66 LYS cc_start: 0.9060 (tptp) cc_final: 0.8789 (tppp) REVERT: AV 40 ASP cc_start: 0.8475 (m-30) cc_final: 0.7900 (t0) REVERT: AV 47 TYR cc_start: 0.8689 (t80) cc_final: 0.8310 (t80) REVERT: AV 59 ASN cc_start: 0.8667 (p0) cc_final: 0.8348 (p0) REVERT: AV 64 THR cc_start: 0.9218 (t) cc_final: 0.8968 (p) REVERT: AV 69 LYS cc_start: 0.9385 (tttt) cc_final: 0.8942 (tttt) REVERT: AW 44 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8275 (mt) REVERT: AW 47 TYR cc_start: 0.8523 (t80) cc_final: 0.8102 (t80) REVERT: AW 58 ARG cc_start: 0.8722 (mmt180) cc_final: 0.8506 (mmt180) REVERT: AW 66 LYS cc_start: 0.8879 (tptp) cc_final: 0.8274 (tppt) REVERT: AY 63 ASN cc_start: 0.8415 (t0) cc_final: 0.7741 (t0) REVERT: AY 69 LYS cc_start: 0.9463 (tmtt) cc_final: 0.9149 (tttt) REVERT: AZ 16 PHE cc_start: 0.7949 (m-80) cc_final: 0.7627 (m-80) REVERT: AZ 79 PHE cc_start: 0.8174 (m-10) cc_final: 0.7829 (m-80) REVERT: B 102 TYR cc_start: 0.8063 (m-80) cc_final: 0.7741 (m-10) REVERT: BA 58 ARG cc_start: 0.7073 (ttt180) cc_final: 0.6473 (ttt180) REVERT: BB 57 TYR cc_start: 0.3422 (t80) cc_final: 0.3147 (t80) REVERT: BB 75 ILE cc_start: 0.9469 (pt) cc_final: 0.9194 (pt) REVERT: BE 63 ASN cc_start: 0.8270 (m-40) cc_final: 0.7947 (p0) REVERT: D 102 TYR cc_start: 0.7790 (m-80) cc_final: 0.7561 (m-80) REVERT: D 105 SER cc_start: 0.9003 (m) cc_final: 0.8708 (t) REVERT: F 136 TYR cc_start: 0.8397 (m-80) cc_final: 0.8121 (m-10) REVERT: F 155 TYR cc_start: 0.7813 (t80) cc_final: 0.7467 (t80) REVERT: F 159 VAL cc_start: 0.9266 (p) cc_final: 0.8902 (m) REVERT: G 159 VAL cc_start: 0.9065 (p) cc_final: 0.8850 (t) REVERT: H 113 SER cc_start: 0.8270 (t) cc_final: 0.7901 (p) REVERT: I 68 ILE cc_start: 0.8893 (tp) cc_final: 0.8613 (tt) REVERT: I 136 TYR cc_start: 0.8196 (m-80) cc_final: 0.7753 (m-10) REVERT: J 39 ASP cc_start: 0.7346 (t0) cc_final: 0.7119 (t0) REVERT: J 103 ASP cc_start: 0.7653 (p0) cc_final: 0.7259 (p0) REVERT: J 167 ASP cc_start: 0.7440 (p0) cc_final: 0.7164 (p0) REVERT: K 100 TYR cc_start: 0.8148 (m-80) cc_final: 0.7765 (m-10) REVERT: M 146 THR cc_start: 0.8658 (m) cc_final: 0.8410 (p) REVERT: N 58 ILE cc_start: 0.8525 (mp) cc_final: 0.8290 (mp) REVERT: N 158 MET cc_start: 0.7937 (tmm) cc_final: 0.7726 (ppp) REVERT: O 103 ASP cc_start: 0.6911 (p0) cc_final: 0.6396 (p0) REVERT: O 136 TYR cc_start: 0.8452 (m-80) cc_final: 0.8074 (m-10) REVERT: P 44 THR cc_start: 0.8833 (m) cc_final: 0.8402 (p) REVERT: S 378 TYR cc_start: 0.8521 (p90) cc_final: 0.7981 (p90) REVERT: V 372 GLN cc_start: 0.8520 (tm-30) cc_final: 0.8024 (tm-30) REVERT: b 381 MET cc_start: 0.7907 (mmt) cc_final: 0.7457 (mmm) REVERT: e 378 TYR cc_start: 0.8424 (p90) cc_final: 0.8169 (p90) REVERT: g 366 LEU cc_start: 0.8229 (OUTLIER) cc_final: 0.7792 (pp) REVERT: g 379 ILE cc_start: 0.8998 (mt) cc_final: 0.8658 (mm) REVERT: m 366 LEU cc_start: 0.8761 (OUTLIER) cc_final: 0.8425 (pp) REVERT: m 380 LYS cc_start: 0.7993 (mmmt) cc_final: 0.7548 (tptp) outliers start: 53 outliers final: 15 residues processed: 1970 average time/residue: 0.2863 time to fit residues: 891.7692 Evaluate side-chains 1318 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 1297 time to evaluate : 1.209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AS residue 56 LEU Chi-restraints excluded: chain AT residue 28 THR Chi-restraints excluded: chain AU residue 64 THR Chi-restraints excluded: chain AW residue 28 THR Chi-restraints excluded: chain AW residue 44 LEU Chi-restraints excluded: chain AW residue 64 THR Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 366 LEU Chi-restraints excluded: chain d residue 366 LEU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain m residue 366 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 394 optimal weight: 1.9990 chunk 430 optimal weight: 0.9990 chunk 41 optimal weight: 0.9980 chunk 265 optimal weight: 8.9990 chunk 497 optimal weight: 10.0000 chunk 414 optimal weight: 5.9990 chunk 310 optimal weight: 4.9990 chunk 488 optimal weight: 8.9990 chunk 366 optimal weight: 0.0070 chunk 223 optimal weight: 50.0000 chunk 516 optimal weight: 0.7980 overall best weight: 0.9602 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 69 HIS 3 49 ASN 3 117 ASN 3 218 GLN 4 45 GLN 5 104 ASN 5 130 ASN ** 5 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 176 GLN 5 179 GLN 7 37 GLN 8 9 ASN 8 37 GLN 9 37 GLN A 71 ASN A 87 GLN A 97 GLN AR 15 GLN AS 26 GLN AS 61 GLN AT 26 GLN AT 48 GLN AU 22 ASN AU 55 ASN AU 77 GLN AV 77 GLN AW 22 ASN AW 24 GLN AW 63 ASN AX 59 ASN AY 55 ASN AZ 24 GLN AZ 26 GLN B 170 ASN BA 24 GLN BA 26 GLN BA 61 GLN BD 61 GLN C 123 ASN D 87 GLN ** D 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 97 GLN G 124 ASN G 169 GLN H 97 GLN I 97 GLN I 169 GLN J 97 GLN K 97 GLN K 169 GLN L 97 GLN L 170 ASN M 97 GLN M 161 ASN N 97 GLN N 170 ASN O 169 GLN P 169 GLN Q 97 GLN ** Z 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 372 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3563 r_free = 0.3563 target = 0.098414 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3097 r_free = 0.3097 target = 0.072518 restraints weight = 263431.629| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.075458 restraints weight = 108133.757| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.077478 restraints weight = 63399.811| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3211 r_free = 0.3211 target = 0.078791 restraints weight = 44524.430| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 18)----------------| | r_work = 0.3221 r_free = 0.3221 target = 0.079301 restraints weight = 35348.031| |-----------------------------------------------------------------------------| r_work (final): 0.3189 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3188 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3188 r_free = 0.3188 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3188 r_free = 0.3188 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3188 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8134 moved from start: 0.3477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 46516 Z= 0.158 Angle : 0.786 11.840 62997 Z= 0.400 Chirality : 0.046 0.231 6948 Planarity : 0.006 0.068 7985 Dihedral : 6.170 85.900 6233 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 9.86 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.47 % Favored : 95.50 % Rotamer: Outliers : 3.07 % Allowed : 18.62 % Favored : 78.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.43 (0.09), residues: 5563 helix: -2.17 (0.07), residues: 3044 sheet: -1.12 (0.18), residues: 592 loop : -2.52 (0.11), residues: 1927 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG O 143 TYR 0.027 0.002 TYR e 387 PHE 0.035 0.002 PHE I 45 TRP 0.024 0.001 TRP i 365 HIS 0.008 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00342 (46515) covalent geometry : angle 0.78603 (62995) SS BOND : bond 0.00375 ( 1) SS BOND : angle 0.31246 ( 2) hydrogen bonds : bond 0.04986 ( 2125) hydrogen bonds : angle 5.35758 ( 6147) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1666 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 150 poor density : 1516 time to evaluate : 1.688 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 4 ASP cc_start: 0.9136 (p0) cc_final: 0.8904 (p0) REVERT: 0 29 LYS cc_start: 0.9458 (tttt) cc_final: 0.9136 (ttmm) REVERT: 0 116 GLU cc_start: 0.8441 (mm-30) cc_final: 0.8057 (mm-30) REVERT: 0 156 LYS cc_start: 0.9304 (ttmt) cc_final: 0.8840 (tppt) REVERT: 0 160 LYS cc_start: 0.9391 (ptpp) cc_final: 0.8873 (pttm) REVERT: 0 186 MET cc_start: 0.8965 (tpp) cc_final: 0.8385 (tpp) REVERT: 0 218 GLN cc_start: 0.9110 (tm-30) cc_final: 0.8690 (tm-30) REVERT: 0 219 TYR cc_start: 0.8383 (m-80) cc_final: 0.8121 (m-10) REVERT: 1 50 MET cc_start: 0.9085 (ttt) cc_final: 0.8586 (tmm) REVERT: 1 97 ASP cc_start: 0.9684 (t0) cc_final: 0.9447 (m-30) REVERT: 1 105 LYS cc_start: 0.9247 (mtmt) cc_final: 0.8927 (mtmm) REVERT: 1 110 GLU cc_start: 0.8988 (pm20) cc_final: 0.8784 (pm20) REVERT: 1 113 GLN cc_start: 0.8933 (tp40) cc_final: 0.8629 (tp-100) REVERT: 1 160 LYS cc_start: 0.9456 (mtmm) cc_final: 0.8938 (mtmm) REVERT: 1 165 LEU cc_start: 0.9277 (mm) cc_final: 0.8778 (mm) REVERT: 1 169 PHE cc_start: 0.8960 (m-80) cc_final: 0.8184 (m-80) REVERT: 1 173 ASP cc_start: 0.9018 (t70) cc_final: 0.8541 (t0) REVERT: 2 21 ILE cc_start: 0.9418 (mm) cc_final: 0.9204 (tp) REVERT: 2 29 LYS cc_start: 0.9213 (ttmm) cc_final: 0.8739 (tttp) REVERT: 2 72 TYR cc_start: 0.9014 (t80) cc_final: 0.8674 (t80) REVERT: 2 76 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8129 (mm-30) REVERT: 2 90 LYS cc_start: 0.9470 (tmtt) cc_final: 0.9178 (tmtt) REVERT: 2 94 GLU cc_start: 0.9467 (tm-30) cc_final: 0.9077 (pp20) REVERT: 2 105 LYS cc_start: 0.9146 (ttmm) cc_final: 0.8853 (ptmm) REVERT: 2 113 GLN cc_start: 0.8972 (tt0) cc_final: 0.8585 (tt0) REVERT: 2 169 PHE cc_start: 0.8948 (m-80) cc_final: 0.8682 (m-80) REVERT: 2 185 MET cc_start: 0.7803 (mmm) cc_final: 0.7365 (tpp) REVERT: 2 198 LYS cc_start: 0.9162 (mttt) cc_final: 0.8952 (mtpt) REVERT: 2 205 LEU cc_start: 0.9651 (tt) cc_final: 0.9314 (pp) REVERT: 2 206 ASP cc_start: 0.8913 (t0) cc_final: 0.8431 (t0) REVERT: 3 68 MET cc_start: 0.8570 (ppp) cc_final: 0.8331 (ppp) REVERT: 3 154 GLU cc_start: 0.8634 (mm-30) cc_final: 0.8238 (mm-30) REVERT: 3 156 LYS cc_start: 0.9662 (tmtt) cc_final: 0.9422 (ptmm) REVERT: 3 176 VAL cc_start: 0.9579 (m) cc_final: 0.9345 (p) REVERT: 3 180 LEU cc_start: 0.9618 (OUTLIER) cc_final: 0.9328 (mp) REVERT: 3 181 LEU cc_start: 0.8708 (mt) cc_final: 0.7844 (tp) REVERT: 3 187 MET cc_start: 0.6455 (mtp) cc_final: 0.5940 (mtm) REVERT: 3 188 MET cc_start: 0.9040 (tpt) cc_final: 0.8575 (tpp) REVERT: 3 206 ASP cc_start: 0.8669 (t0) cc_final: 0.8216 (t0) REVERT: 3 211 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9298 (pt) REVERT: 3 215 LEU cc_start: 0.9592 (mt) cc_final: 0.9359 (mt) REVERT: 3 220 MET cc_start: 0.7800 (tpp) cc_final: 0.7378 (tpp) REVERT: 4 10 LEU cc_start: 0.9084 (tt) cc_final: 0.8699 (pp) REVERT: 4 17 LEU cc_start: 0.9440 (tt) cc_final: 0.8782 (mt) REVERT: 4 26 CYS cc_start: 0.9139 (p) cc_final: 0.8619 (p) REVERT: 4 50 MET cc_start: 0.9213 (tmm) cc_final: 0.8819 (tmm) REVERT: 4 74 TYR cc_start: 0.8526 (t80) cc_final: 0.7946 (t80) REVERT: 4 113 GLN cc_start: 0.9140 (tm-30) cc_final: 0.8889 (pp30) REVERT: 4 121 LYS cc_start: 0.9274 (mtpp) cc_final: 0.8927 (mmmm) REVERT: 4 160 LYS cc_start: 0.9300 (tppt) cc_final: 0.9084 (tppt) REVERT: 4 178 SER cc_start: 0.9524 (t) cc_final: 0.9160 (p) REVERT: 4 188 MET cc_start: 0.8563 (tpp) cc_final: 0.8079 (tpp) REVERT: 5 30 LEU cc_start: 0.9114 (mp) cc_final: 0.8756 (mt) REVERT: 5 95 MET cc_start: 0.8761 (tpp) cc_final: 0.8297 (tpp) REVERT: 5 131 MET cc_start: 0.8221 (ttp) cc_final: 0.7927 (ttm) REVERT: 5 146 MET cc_start: 0.9378 (tmm) cc_final: 0.8606 (ppp) REVERT: 5 160 MET cc_start: 0.9383 (mpp) cc_final: 0.9131 (mpp) REVERT: 6 14 LEU cc_start: 0.9447 (mt) cc_final: 0.8994 (mt) REVERT: 6 67 TYR cc_start: 0.7485 (m-10) cc_final: 0.7014 (m-10) REVERT: 7 10 LYS cc_start: 0.8136 (tptt) cc_final: 0.7882 (tptt) REVERT: 7 49 PHE cc_start: 0.8152 (m-80) cc_final: 0.7650 (m-80) REVERT: 8 19 SER cc_start: 0.9042 (m) cc_final: 0.8752 (p) REVERT: 8 72 LEU cc_start: 0.9637 (OUTLIER) cc_final: 0.9305 (mm) REVERT: 8 76 ARG cc_start: 0.9215 (mtm180) cc_final: 0.8526 (mtt90) REVERT: 8 77 GLN cc_start: 0.9274 (tp40) cc_final: 0.8753 (tm-30) REVERT: 8 81 LEU cc_start: 0.9200 (tp) cc_final: 0.8927 (tp) REVERT: 9 10 LYS cc_start: 0.9489 (mmmm) cc_final: 0.9263 (mmmm) REVERT: 9 12 LEU cc_start: 0.9501 (mt) cc_final: 0.8658 (tt) REVERT: 9 52 LYS cc_start: 0.9168 (ttmm) cc_final: 0.8879 (ttpt) REVERT: 9 58 LEU cc_start: 0.9653 (tt) cc_final: 0.9420 (pp) REVERT: 9 61 PHE cc_start: 0.9261 (t80) cc_final: 0.8718 (t80) REVERT: 9 74 TYR cc_start: 0.8717 (t80) cc_final: 0.8063 (t80) REVERT: A 38 LYS cc_start: 0.8244 (mtmt) cc_final: 0.7714 (ptpt) REVERT: A 67 LYS cc_start: 0.9033 (mtpp) cc_final: 0.8765 (mtpp) REVERT: A 127 LYS cc_start: 0.9018 (mtmm) cc_final: 0.8726 (mtmm) REVERT: A 138 LEU cc_start: 0.8853 (mt) cc_final: 0.8385 (mt) REVERT: A 155 TYR cc_start: 0.9030 (t80) cc_final: 0.8789 (t80) REVERT: A 165 MET cc_start: 0.9164 (mmm) cc_final: 0.8855 (mmm) REVERT: AM 87 LEU cc_start: 0.9670 (mm) cc_final: 0.9369 (mp) REVERT: AN 75 SER cc_start: 0.8690 (m) cc_final: 0.8461 (p) REVERT: AN 87 LEU cc_start: 0.9469 (mt) cc_final: 0.9137 (mm) REVERT: AO 20 ARG cc_start: 0.8498 (ttt90) cc_final: 0.8274 (ttt90) REVERT: AO 22 MET cc_start: 0.8289 (mmm) cc_final: 0.8052 (mmm) REVERT: AO 49 GLN cc_start: 0.9122 (tp-100) cc_final: 0.8641 (tp-100) REVERT: AO 53 ASN cc_start: 0.9114 (m-40) cc_final: 0.8812 (m110) REVERT: AO 69 ILE cc_start: 0.9081 (tp) cc_final: 0.8759 (tp) REVERT: AO 72 GLU cc_start: 0.9244 (pp20) cc_final: 0.9029 (pp20) REVERT: AO 73 MET cc_start: 0.8406 (mmt) cc_final: 0.7926 (mmt) REVERT: AO 83 MET cc_start: 0.9435 (tpp) cc_final: 0.8967 (tpt) REVERT: AO 99 LEU cc_start: 0.9074 (mm) cc_final: 0.8292 (mm) REVERT: AP 26 ILE cc_start: 0.8402 (pt) cc_final: 0.7806 (mt) REVERT: AP 31 ASP cc_start: 0.8284 (t0) cc_final: 0.7593 (t0) REVERT: AP 48 LYS cc_start: 0.9026 (ttmm) cc_final: 0.8656 (tppp) REVERT: AP 55 ILE cc_start: 0.8985 (mm) cc_final: 0.8362 (pt) REVERT: AP 66 GLU cc_start: 0.9072 (mt-10) cc_final: 0.8581 (mp0) REVERT: AP 83 MET cc_start: 0.9166 (tpt) cc_final: 0.8961 (tpt) REVERT: AQ 35 GLN cc_start: 0.9193 (tt0) cc_final: 0.8738 (tp40) REVERT: AQ 57 ASP cc_start: 0.8437 (t70) cc_final: 0.8040 (p0) REVERT: AQ 67 LEU cc_start: 0.9327 (mm) cc_final: 0.9052 (mm) REVERT: AQ 69 ILE cc_start: 0.8881 (mt) cc_final: 0.8468 (tp) REVERT: AQ 71 GLN cc_start: 0.8817 (OUTLIER) cc_final: 0.8489 (tt0) REVERT: AQ 72 GLU cc_start: 0.8932 (OUTLIER) cc_final: 0.8280 (mp0) REVERT: AQ 100 ARG cc_start: 0.8909 (tpp80) cc_final: 0.8661 (mtt-85) REVERT: AR 63 ASP cc_start: 0.7663 (t0) cc_final: 0.7398 (t70) REVERT: AR 69 ILE cc_start: 0.8985 (mm) cc_final: 0.8388 (mm) REVERT: AR 72 GLU cc_start: 0.8903 (tp30) cc_final: 0.8499 (tm-30) REVERT: AR 73 MET cc_start: 0.9559 (mpp) cc_final: 0.9187 (mpp) REVERT: AR 76 ASP cc_start: 0.8922 (m-30) cc_final: 0.7735 (m-30) REVERT: AS 51 LEU cc_start: 0.9554 (tt) cc_final: 0.9164 (mm) REVERT: AT 23 LEU cc_start: 0.8119 (tp) cc_final: 0.7859 (mm) REVERT: AT 47 TYR cc_start: 0.9081 (t80) cc_final: 0.8743 (t80) REVERT: AT 53 GLU cc_start: 0.9332 (tp30) cc_final: 0.8970 (mt-10) REVERT: AT 58 ARG cc_start: 0.8116 (mmt180) cc_final: 0.7912 (mmm-85) REVERT: AT 61 GLN cc_start: 0.8978 (pp30) cc_final: 0.8404 (pp30) REVERT: AT 66 LYS cc_start: 0.8716 (tptp) cc_final: 0.8396 (tptm) REVERT: AT 70 ASP cc_start: 0.9258 (m-30) cc_final: 0.8905 (m-30) REVERT: AU 51 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8513 (pp) REVERT: AU 58 ARG cc_start: 0.8562 (mmt180) cc_final: 0.8267 (mmt180) REVERT: AV 40 ASP cc_start: 0.8492 (m-30) cc_final: 0.8179 (t70) REVERT: AV 53 GLU cc_start: 0.7796 (OUTLIER) cc_final: 0.7539 (mp0) REVERT: AV 69 LYS cc_start: 0.9376 (tttt) cc_final: 0.8969 (tttt) REVERT: AW 24 GLN cc_start: 0.8277 (OUTLIER) cc_final: 0.7681 (pp30) REVERT: AW 47 TYR cc_start: 0.8785 (t80) cc_final: 0.8405 (t80) REVERT: AW 63 ASN cc_start: 0.8178 (m-40) cc_final: 0.7975 (m-40) REVERT: AY 43 LEU cc_start: 0.6929 (tp) cc_final: 0.6269 (tt) REVERT: AY 63 ASN cc_start: 0.8226 (t0) cc_final: 0.7773 (t0) REVERT: AY 79 PHE cc_start: 0.9126 (m-80) cc_final: 0.8642 (m-80) REVERT: AZ 9 LEU cc_start: 0.8973 (mm) cc_final: 0.8718 (mt) REVERT: AZ 72 ASP cc_start: 0.9291 (p0) cc_final: 0.8983 (p0) REVERT: AZ 76 ILE cc_start: 0.9557 (mp) cc_final: 0.9220 (mp) REVERT: AZ 78 ASN cc_start: 0.8024 (m-40) cc_final: 0.7717 (m110) REVERT: AZ 79 PHE cc_start: 0.7865 (m-10) cc_final: 0.7492 (m-80) REVERT: B 38 LYS cc_start: 0.9012 (OUTLIER) cc_final: 0.8778 (mtpt) REVERT: B 82 GLU cc_start: 0.8902 (tp30) cc_final: 0.8663 (tp30) REVERT: B 103 ASP cc_start: 0.8845 (p0) cc_final: 0.8152 (p0) REVERT: B 115 ARG cc_start: 0.8874 (mtp-110) cc_final: 0.8450 (ttm110) REVERT: BA 79 PHE cc_start: 0.9167 (m-80) cc_final: 0.8700 (m-80) REVERT: BC 75 ILE cc_start: 0.7921 (mp) cc_final: 0.7721 (mp) REVERT: BE 63 ASN cc_start: 0.8202 (m-40) cc_final: 0.7986 (p0) REVERT: C 102 TYR cc_start: 0.8622 (m-10) cc_final: 0.8139 (m-10) REVERT: C 157 ASP cc_start: 0.8026 (t0) cc_final: 0.7805 (t0) REVERT: C 158 MET cc_start: 0.9499 (tmm) cc_final: 0.9260 (tmm) REVERT: C 168 LYS cc_start: 0.7650 (tmtt) cc_final: 0.7290 (tmtt) REVERT: D 40 ASP cc_start: 0.7921 (m-30) cc_final: 0.7577 (m-30) REVERT: D 41 SER cc_start: 0.9024 (p) cc_final: 0.8528 (p) REVERT: D 67 LYS cc_start: 0.8566 (mppt) cc_final: 0.8352 (mppt) REVERT: D 102 TYR cc_start: 0.8731 (m-80) cc_final: 0.8530 (m-80) REVERT: F 43 ARG cc_start: 0.9288 (mtp85) cc_final: 0.8864 (mtp-110) REVERT: F 106 GLU cc_start: 0.7501 (mp0) cc_final: 0.6979 (mp0) REVERT: F 107 MET cc_start: 0.7704 (tmm) cc_final: 0.7356 (tmm) REVERT: F 136 TYR cc_start: 0.9281 (m-80) cc_final: 0.9017 (m-80) REVERT: G 62 MET cc_start: 0.9075 (tpp) cc_final: 0.8373 (tpt) REVERT: G 82 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8529 (mm-30) REVERT: G 115 ARG cc_start: 0.8913 (ptm160) cc_final: 0.8583 (ptm-80) REVERT: G 167 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.7945 (t0) REVERT: H 38 LYS cc_start: 0.9110 (mttp) cc_final: 0.8890 (mtpt) REVERT: H 76 ASP cc_start: 0.8562 (t0) cc_final: 0.8348 (t0) REVERT: H 167 ASP cc_start: 0.7967 (p0) cc_final: 0.6793 (m-30) REVERT: I 49 MET cc_start: 0.8259 (mtm) cc_final: 0.7583 (mtm) REVERT: I 54 LYS cc_start: 0.9114 (mmtm) cc_final: 0.8721 (mmmt) REVERT: I 65 ARG cc_start: 0.9084 (mtt180) cc_final: 0.8644 (ttm110) REVERT: I 106 GLU cc_start: 0.8498 (mt-10) cc_final: 0.8157 (mt-10) REVERT: I 134 LYS cc_start: 0.9420 (pptt) cc_final: 0.9086 (ptpp) REVERT: J 47 ASP cc_start: 0.9214 (m-30) cc_final: 0.8964 (m-30) REVERT: J 72 PHE cc_start: 0.8750 (m-80) cc_final: 0.8263 (m-80) REVERT: J 83 LYS cc_start: 0.9115 (OUTLIER) cc_final: 0.8765 (mtpp) REVERT: J 167 ASP cc_start: 0.8548 (p0) cc_final: 0.7418 (t0) REVERT: K 93 TYR cc_start: 0.9189 (t80) cc_final: 0.8767 (t80) REVERT: L 62 MET cc_start: 0.8847 (ttp) cc_final: 0.7462 (tmm) REVERT: L 86 LEU cc_start: 0.9582 (mm) cc_final: 0.9308 (tp) REVERT: L 106 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7073 (mt-10) REVERT: L 123 ASN cc_start: 0.9365 (t0) cc_final: 0.8943 (p0) REVERT: L 158 MET cc_start: 0.9410 (ppp) cc_final: 0.9105 (tmm) REVERT: M 58 ILE cc_start: 0.8450 (tp) cc_final: 0.8243 (tp) REVERT: M 61 LYS cc_start: 0.8687 (tppp) cc_final: 0.8348 (tppt) REVERT: M 62 MET cc_start: 0.8458 (tpt) cc_final: 0.8008 (tpp) REVERT: M 97 GLN cc_start: 0.9048 (OUTLIER) cc_final: 0.8690 (mp10) REVERT: M 118 SER cc_start: 0.8957 (p) cc_final: 0.8592 (t) REVERT: M 146 THR cc_start: 0.9468 (m) cc_final: 0.9154 (p) REVERT: M 155 TYR cc_start: 0.8923 (t80) cc_final: 0.8445 (t80) REVERT: M 165 MET cc_start: 0.8811 (mtp) cc_final: 0.8603 (mtp) REVERT: N 38 LYS cc_start: 0.8643 (mtmt) cc_final: 0.8062 (ptpt) REVERT: N 67 LYS cc_start: 0.7972 (mttm) cc_final: 0.7365 (mmtp) REVERT: N 93 TYR cc_start: 0.8600 (t80) cc_final: 0.8379 (t80) REVERT: N 158 MET cc_start: 0.8974 (tmm) cc_final: 0.8598 (tmm) REVERT: N 165 MET cc_start: 0.8446 (mmt) cc_final: 0.8186 (mtt) REVERT: O 38 LYS cc_start: 0.8293 (mtmm) cc_final: 0.8034 (mtmm) REVERT: O 93 TYR cc_start: 0.8242 (t80) cc_final: 0.7959 (t80) REVERT: O 106 GLU cc_start: 0.8243 (mp0) cc_final: 0.7981 (pm20) REVERT: P 62 MET cc_start: 0.8332 (tpp) cc_final: 0.8071 (tpp) REVERT: P 65 ARG cc_start: 0.8707 (ttm-80) cc_final: 0.8406 (mtt180) REVERT: P 93 TYR cc_start: 0.8502 (t80) cc_final: 0.8269 (t80) REVERT: P 144 LYS cc_start: 0.9435 (mmmm) cc_final: 0.9068 (mmtm) REVERT: Q 38 LYS cc_start: 0.7799 (mtmm) cc_final: 0.7508 (mtmt) REVERT: Q 76 ASP cc_start: 0.9053 (m-30) cc_final: 0.8836 (t0) REVERT: Q 97 GLN cc_start: 0.8951 (OUTLIER) cc_final: 0.8628 (mp10) REVERT: Q 165 MET cc_start: 0.8712 (mtt) cc_final: 0.8166 (mpp) REVERT: Q 166 MET cc_start: 0.9545 (tpp) cc_final: 0.9131 (tpp) REVERT: S 378 TYR cc_start: 0.8841 (p90) cc_final: 0.7752 (p90) REVERT: T 371 PHE cc_start: 0.8515 (m-80) cc_final: 0.8109 (m-80) REVERT: V 367 LYS cc_start: 0.8115 (mmmt) cc_final: 0.7643 (mmmt) REVERT: V 376 GLU cc_start: 0.8231 (mp0) cc_final: 0.7877 (mp0) REVERT: V 378 TYR cc_start: 0.8688 (p90) cc_final: 0.8315 (p90) REVERT: W 371 PHE cc_start: 0.7643 (m-80) cc_final: 0.7251 (m-80) REVERT: Y 370 SER cc_start: 0.8664 (p) cc_final: 0.8170 (m) REVERT: a 372 GLN cc_start: 0.8407 (tt0) cc_final: 0.7857 (tm-30) REVERT: a 376 GLU cc_start: 0.8656 (mp0) cc_final: 0.8397 (mp0) REVERT: b 369 ARG cc_start: 0.8144 (mmt90) cc_final: 0.7384 (mmm-85) REVERT: b 379 ILE cc_start: 0.9395 (mm) cc_final: 0.8985 (mm) REVERT: b 387 TYR cc_start: 0.9295 (t80) cc_final: 0.8945 (t80) REVERT: e 371 PHE cc_start: 0.8946 (p90) cc_final: 0.8469 (p90) REVERT: g 366 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.7905 (pp) REVERT: g 369 ARG cc_start: 0.8588 (mpt-90) cc_final: 0.8233 (mmt90) REVERT: g 370 SER cc_start: 0.8068 (OUTLIER) cc_final: 0.7641 (t) REVERT: g 379 ILE cc_start: 0.8785 (mt) cc_final: 0.8555 (mp) REVERT: g 381 MET cc_start: 0.7720 (mmm) cc_final: 0.7388 (mmm) REVERT: h 387 TYR cc_start: 0.9029 (t80) cc_final: 0.8454 (t80) REVERT: i 376 GLU cc_start: 0.7758 (tm-30) cc_final: 0.7175 (tm-30) REVERT: i 381 MET cc_start: 0.6169 (mmm) cc_final: 0.5776 (mmm) REVERT: j 366 LEU cc_start: 0.8802 (OUTLIER) cc_final: 0.8273 (pp) REVERT: j 381 MET cc_start: 0.9298 (ttm) cc_final: 0.8984 (tpp) REVERT: m 366 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8707 (pp) REVERT: m 371 PHE cc_start: 0.9144 (p90) cc_final: 0.8910 (p90) REVERT: m 380 LYS cc_start: 0.8639 (mmmt) cc_final: 0.7768 (tptp) outliers start: 150 outliers final: 62 residues processed: 1589 average time/residue: 0.2631 time to fit residues: 681.7426 Evaluate side-chains 1399 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 79 poor density : 1320 time to evaluate : 1.720 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 3 residue 50 MET Chi-restraints excluded: chain 3 residue 83 ASN Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 94 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 180 LEU Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 23 SER Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 179 GLN Chi-restraints excluded: chain 8 residue 15 VAL Chi-restraints excluded: chain 8 residue 63 LEU Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AN residue 33 LEU Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AP residue 75 SER Chi-restraints excluded: chain AQ residue 71 GLN Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AS residue 31 LEU Chi-restraints excluded: chain AU residue 22 ASN Chi-restraints excluded: chain AU residue 23 LEU Chi-restraints excluded: chain AU residue 51 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AV residue 53 GLU Chi-restraints excluded: chain AV residue 62 SER Chi-restraints excluded: chain AW residue 24 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AX residue 64 THR Chi-restraints excluded: chain AX residue 71 ILE Chi-restraints excluded: chain AY residue 55 ASN Chi-restraints excluded: chain B residue 38 LYS Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 61 GLN Chi-restraints excluded: chain BB residue 54 TYR Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain J residue 71 ASN Chi-restraints excluded: chain J residue 83 LYS Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain M residue 97 GLN Chi-restraints excluded: chain M residue 107 MET Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 61 LYS Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain Q residue 97 GLN Chi-restraints excluded: chain Q residue 114 LEU Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain U residue 381 MET Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain c residue 379 ILE Chi-restraints excluded: chain d residue 366 LEU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain g residue 370 SER Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain m residue 366 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 304 optimal weight: 0.6980 chunk 387 optimal weight: 1.9990 chunk 234 optimal weight: 8.9990 chunk 306 optimal weight: 0.9990 chunk 109 optimal weight: 0.0980 chunk 405 optimal weight: 5.9990 chunk 265 optimal weight: 10.0000 chunk 323 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 337 optimal weight: 1.9990 chunk 516 optimal weight: 2.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 218 GLN ** 4 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 238 ASN AQ 53 ASN AU 22 ASN AU 61 GLN AW 24 GLN BA 61 GLN BD 61 GLN ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 GLN C 161 ASN ** D 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 GLN H 87 GLN I 87 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 169 GLN U 372 GLN ** Z 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.097446 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.071498 restraints weight = 264013.679| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3123 r_free = 0.3123 target = 0.074376 restraints weight = 109919.774| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.076323 restraints weight = 64938.644| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.077635 restraints weight = 46043.702| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3195 r_free = 0.3195 target = 0.078337 restraints weight = 36610.637| |-----------------------------------------------------------------------------| r_work (final): 0.3172 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3168 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3168 r_free = 0.3168 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.39 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3168 r_free = 0.3168 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3168 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8136 moved from start: 0.4008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 46516 Z= 0.141 Angle : 0.719 13.827 62997 Z= 0.363 Chirality : 0.045 0.287 6948 Planarity : 0.005 0.069 7985 Dihedral : 5.805 81.391 6222 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 10.38 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.93 % Favored : 96.02 % Rotamer: Outliers : 3.03 % Allowed : 20.65 % Favored : 76.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.17 (0.10), residues: 5563 helix: -1.02 (0.09), residues: 3023 sheet: -0.63 (0.19), residues: 592 loop : -2.19 (0.12), residues: 1948 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG G 108 TYR 0.032 0.002 TYRAY 47 PHE 0.026 0.001 PHE I 45 TRP 0.026 0.001 TRPBA 5 HIS 0.010 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00322 (46515) covalent geometry : angle 0.71928 (62995) SS BOND : bond 0.00272 ( 1) SS BOND : angle 0.24139 ( 2) hydrogen bonds : bond 0.04286 ( 2125) hydrogen bonds : angle 4.88604 ( 6147) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1548 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 147 poor density : 1401 time to evaluate : 1.695 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 4 ASP cc_start: 0.8944 (p0) cc_final: 0.8594 (p0) REVERT: 0 29 LYS cc_start: 0.9460 (tttt) cc_final: 0.9164 (ttmm) REVERT: 0 61 MET cc_start: 0.8995 (mmm) cc_final: 0.8753 (tmm) REVERT: 0 116 GLU cc_start: 0.8310 (mm-30) cc_final: 0.7926 (mm-30) REVERT: 0 156 LYS cc_start: 0.9237 (ttmt) cc_final: 0.8798 (tppt) REVERT: 0 160 LYS cc_start: 0.9393 (ptpp) cc_final: 0.8933 (pttm) REVERT: 0 213 LYS cc_start: 0.9249 (ptmt) cc_final: 0.9020 (ptmm) REVERT: 0 218 GLN cc_start: 0.9058 (tm-30) cc_final: 0.8674 (tm-30) REVERT: 0 219 TYR cc_start: 0.8372 (m-80) cc_final: 0.8147 (m-10) REVERT: 1 45 GLN cc_start: 0.8901 (pm20) cc_final: 0.8632 (pm20) REVERT: 1 50 MET cc_start: 0.9050 (ttt) cc_final: 0.8589 (tmm) REVERT: 1 70 ASP cc_start: 0.8744 (m-30) cc_final: 0.8269 (p0) REVERT: 1 93 ASP cc_start: 0.8489 (t0) cc_final: 0.8099 (t0) REVERT: 1 97 ASP cc_start: 0.9706 (t0) cc_final: 0.9440 (m-30) REVERT: 1 105 LYS cc_start: 0.9273 (mtmt) cc_final: 0.8970 (ptpt) REVERT: 1 110 GLU cc_start: 0.8989 (pm20) cc_final: 0.8747 (pm20) REVERT: 1 160 LYS cc_start: 0.9427 (mtmm) cc_final: 0.9179 (mtmm) REVERT: 1 165 LEU cc_start: 0.9372 (mm) cc_final: 0.8877 (mm) REVERT: 1 169 PHE cc_start: 0.9051 (m-80) cc_final: 0.8369 (m-80) REVERT: 1 188 MET cc_start: 0.8762 (tpp) cc_final: 0.8408 (tmm) REVERT: 1 206 ASP cc_start: 0.9126 (t0) cc_final: 0.8749 (t0) REVERT: 2 17 LEU cc_start: 0.9655 (tp) cc_final: 0.9429 (tp) REVERT: 2 29 LYS cc_start: 0.9269 (ttmm) cc_final: 0.8881 (tttp) REVERT: 2 45 GLN cc_start: 0.9068 (pt0) cc_final: 0.8081 (tp-100) REVERT: 2 72 TYR cc_start: 0.8874 (t80) cc_final: 0.8633 (t80) REVERT: 2 76 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8164 (mm-30) REVERT: 2 90 LYS cc_start: 0.9407 (tmtt) cc_final: 0.9178 (tmtt) REVERT: 2 94 GLU cc_start: 0.9506 (tm-30) cc_final: 0.9114 (pp20) REVERT: 2 105 LYS cc_start: 0.9195 (ttmm) cc_final: 0.8721 (ttpp) REVERT: 2 108 ASP cc_start: 0.8902 (p0) cc_final: 0.8576 (p0) REVERT: 2 109 ARG cc_start: 0.8127 (tpt170) cc_final: 0.7444 (tpm170) REVERT: 2 113 GLN cc_start: 0.8925 (tt0) cc_final: 0.8324 (mm-40) REVERT: 2 169 PHE cc_start: 0.9077 (m-80) cc_final: 0.8783 (m-80) REVERT: 2 185 MET cc_start: 0.7838 (mmm) cc_final: 0.7438 (tpp) REVERT: 2 206 ASP cc_start: 0.8934 (t0) cc_final: 0.8463 (t0) REVERT: 3 49 ASN cc_start: 0.9027 (m110) cc_final: 0.8593 (m-40) REVERT: 3 68 MET cc_start: 0.8567 (ppp) cc_final: 0.8303 (ppp) REVERT: 3 154 GLU cc_start: 0.8771 (mm-30) cc_final: 0.8291 (mm-30) REVERT: 3 156 LYS cc_start: 0.9669 (tmtt) cc_final: 0.9428 (ptmm) REVERT: 3 176 VAL cc_start: 0.9498 (m) cc_final: 0.9150 (p) REVERT: 3 180 LEU cc_start: 0.9582 (OUTLIER) cc_final: 0.9282 (mp) REVERT: 3 188 MET cc_start: 0.9075 (tpt) cc_final: 0.8678 (tpp) REVERT: 3 206 ASP cc_start: 0.8731 (t0) cc_final: 0.8246 (t0) REVERT: 3 211 LEU cc_start: 0.9539 (OUTLIER) cc_final: 0.9249 (pt) REVERT: 3 215 LEU cc_start: 0.9594 (mt) cc_final: 0.9338 (mt) REVERT: 3 220 MET cc_start: 0.7665 (tpp) cc_final: 0.7256 (tpp) REVERT: 4 17 LEU cc_start: 0.9416 (tt) cc_final: 0.8787 (mt) REVERT: 4 26 CYS cc_start: 0.9318 (p) cc_final: 0.8541 (p) REVERT: 4 50 MET cc_start: 0.9191 (tmm) cc_final: 0.8949 (tmm) REVERT: 4 61 MET cc_start: 0.9158 (ttt) cc_final: 0.8580 (tmm) REVERT: 4 76 GLU cc_start: 0.8549 (mt-10) cc_final: 0.8206 (pp20) REVERT: 4 105 LYS cc_start: 0.9205 (ttmm) cc_final: 0.8984 (tttm) REVERT: 4 110 GLU cc_start: 0.9372 (pm20) cc_final: 0.9137 (mm-30) REVERT: 4 113 GLN cc_start: 0.9198 (tm-30) cc_final: 0.8664 (tp40) REVERT: 4 178 SER cc_start: 0.9555 (t) cc_final: 0.9260 (p) REVERT: 4 188 MET cc_start: 0.8623 (tpp) cc_final: 0.8212 (tpp) REVERT: 4 201 LEU cc_start: 0.9489 (tp) cc_final: 0.9196 (tp) REVERT: 5 22 ARG cc_start: 0.8387 (tpp80) cc_final: 0.8027 (ttt90) REVERT: 5 30 LEU cc_start: 0.9152 (mp) cc_final: 0.8880 (mp) REVERT: 5 95 MET cc_start: 0.8833 (tpp) cc_final: 0.8241 (tpp) REVERT: 5 146 MET cc_start: 0.9350 (tmm) cc_final: 0.8626 (ppp) REVERT: 5 160 MET cc_start: 0.9390 (mpp) cc_final: 0.9099 (mpp) REVERT: 6 14 LEU cc_start: 0.9345 (mt) cc_final: 0.8964 (mt) REVERT: 7 18 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9124 (mt) REVERT: 7 49 PHE cc_start: 0.8188 (m-80) cc_final: 0.7675 (m-80) REVERT: 7 52 LYS cc_start: 0.7253 (ttmt) cc_final: 0.6924 (tttt) REVERT: 7 67 TYR cc_start: 0.8166 (m-10) cc_final: 0.7886 (m-80) REVERT: 8 19 SER cc_start: 0.9093 (m) cc_final: 0.8786 (p) REVERT: 8 72 LEU cc_start: 0.9667 (OUTLIER) cc_final: 0.9324 (mm) REVERT: 8 76 ARG cc_start: 0.9236 (mtm180) cc_final: 0.8616 (mtt90) REVERT: 8 77 GLN cc_start: 0.9254 (tp40) cc_final: 0.8817 (tm-30) REVERT: 8 81 LEU cc_start: 0.9202 (tp) cc_final: 0.8951 (tp) REVERT: 9 10 LYS cc_start: 0.9525 (mmmm) cc_final: 0.9200 (mmmm) REVERT: 9 12 LEU cc_start: 0.9485 (mt) cc_final: 0.8641 (tt) REVERT: 9 52 LYS cc_start: 0.9311 (ttmm) cc_final: 0.8907 (ttpt) REVERT: 9 61 PHE cc_start: 0.9277 (t80) cc_final: 0.8778 (t80) REVERT: A 38 LYS cc_start: 0.8389 (mtmt) cc_final: 0.7991 (ptpt) REVERT: A 67 LYS cc_start: 0.8976 (mtpp) cc_final: 0.8662 (mtpp) REVERT: A 87 GLN cc_start: 0.8723 (mt0) cc_final: 0.8361 (mt0) REVERT: A 103 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.6941 (p0) REVERT: A 106 GLU cc_start: 0.8681 (mt-10) cc_final: 0.7870 (mt-10) REVERT: A 115 ARG cc_start: 0.8306 (tpp-160) cc_final: 0.8086 (tpp-160) REVERT: A 127 LYS cc_start: 0.9031 (mtmm) cc_final: 0.8672 (mtmm) REVERT: A 138 LEU cc_start: 0.8870 (mt) cc_final: 0.8444 (mt) REVERT: A 155 TYR cc_start: 0.9083 (t80) cc_final: 0.8768 (t80) REVERT: A 158 MET cc_start: 0.9119 (tmm) cc_final: 0.8655 (tmm) REVERT: A 165 MET cc_start: 0.9271 (mmm) cc_final: 0.8859 (ttm) REVERT: AM 87 LEU cc_start: 0.9590 (mm) cc_final: 0.9329 (mp) REVERT: AM 96 GLU cc_start: 0.9066 (mm-30) cc_final: 0.8808 (mt-10) REVERT: AN 47 ASP cc_start: 0.9212 (m-30) cc_final: 0.8964 (m-30) REVERT: AN 75 SER cc_start: 0.8682 (m) cc_final: 0.8317 (p) REVERT: AN 87 LEU cc_start: 0.9404 (mt) cc_final: 0.8981 (mt) REVERT: AO 49 GLN cc_start: 0.9110 (tp-100) cc_final: 0.8690 (tp-100) REVERT: AO 53 ASN cc_start: 0.9188 (m-40) cc_final: 0.8938 (m-40) REVERT: AO 67 LEU cc_start: 0.9344 (mm) cc_final: 0.9022 (mm) REVERT: AO 69 ILE cc_start: 0.9104 (tp) cc_final: 0.8794 (tp) REVERT: AO 72 GLU cc_start: 0.9232 (pp20) cc_final: 0.9020 (pp20) REVERT: AO 73 MET cc_start: 0.8459 (mmt) cc_final: 0.8021 (mmt) REVERT: AO 83 MET cc_start: 0.9436 (tpp) cc_final: 0.9013 (tpt) REVERT: AO 99 LEU cc_start: 0.8892 (mm) cc_final: 0.8574 (mm) REVERT: AP 26 ILE cc_start: 0.8417 (pt) cc_final: 0.7694 (mt) REVERT: AP 31 ASP cc_start: 0.8268 (t0) cc_final: 0.7533 (t0) REVERT: AP 48 LYS cc_start: 0.9070 (ttmm) cc_final: 0.8767 (tppp) REVERT: AP 55 ILE cc_start: 0.8595 (mm) cc_final: 0.8063 (pt) REVERT: AP 66 GLU cc_start: 0.9204 (mt-10) cc_final: 0.8596 (mp0) REVERT: AP 72 GLU cc_start: 0.9400 (tp30) cc_final: 0.9051 (tp30) REVERT: AQ 53 ASN cc_start: 0.8838 (m110) cc_final: 0.8614 (m110) REVERT: AQ 67 LEU cc_start: 0.9362 (mm) cc_final: 0.9064 (mm) REVERT: AQ 71 GLN cc_start: 0.8839 (OUTLIER) cc_final: 0.8511 (tt0) REVERT: AQ 72 GLU cc_start: 0.8858 (OUTLIER) cc_final: 0.8315 (mp0) REVERT: AQ 83 MET cc_start: 0.9518 (OUTLIER) cc_final: 0.9040 (tmm) REVERT: AR 48 LYS cc_start: 0.7403 (tttt) cc_final: 0.7176 (tmtt) REVERT: AR 63 ASP cc_start: 0.7386 (t0) cc_final: 0.7050 (t70) REVERT: AR 72 GLU cc_start: 0.8885 (tp30) cc_final: 0.8458 (tm-30) REVERT: AR 76 ASP cc_start: 0.8939 (m-30) cc_final: 0.7875 (m-30) REVERT: AS 27 VAL cc_start: 0.9229 (t) cc_final: 0.8946 (p) REVERT: AS 51 LEU cc_start: 0.9520 (tt) cc_final: 0.9132 (mm) REVERT: AT 47 TYR cc_start: 0.9054 (t80) cc_final: 0.8644 (t80) REVERT: AT 48 GLN cc_start: 0.8312 (tp40) cc_final: 0.8098 (tp40) REVERT: AT 53 GLU cc_start: 0.9432 (tp30) cc_final: 0.9078 (mt-10) REVERT: AT 66 LYS cc_start: 0.8670 (tptp) cc_final: 0.8426 (tptm) REVERT: AT 70 ASP cc_start: 0.9359 (m-30) cc_final: 0.9064 (m-30) REVERT: AU 43 LEU cc_start: 0.8644 (mt) cc_final: 0.8385 (tp) REVERT: AU 54 TYR cc_start: 0.9386 (t80) cc_final: 0.9100 (t80) REVERT: AU 77 GLN cc_start: 0.9457 (tp-100) cc_final: 0.9064 (tp40) REVERT: AV 53 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7640 (mp0) REVERT: AV 69 LYS cc_start: 0.9296 (tttt) cc_final: 0.8948 (tttt) REVERT: AW 47 TYR cc_start: 0.8780 (t80) cc_final: 0.8440 (t80) REVERT: AW 58 ARG cc_start: 0.8953 (mmt180) cc_final: 0.8639 (mmt180) REVERT: AW 63 ASN cc_start: 0.8284 (m-40) cc_final: 0.8074 (m-40) REVERT: AY 43 LEU cc_start: 0.6422 (tp) cc_final: 0.6082 (tt) REVERT: AY 63 ASN cc_start: 0.8346 (t0) cc_final: 0.7798 (t0) REVERT: AY 79 PHE cc_start: 0.9169 (m-80) cc_final: 0.8625 (m-80) REVERT: AZ 8 TYR cc_start: 0.8554 (t80) cc_final: 0.8349 (t80) REVERT: AZ 10 ASP cc_start: 0.8930 (m-30) cc_final: 0.8263 (m-30) REVERT: AZ 72 ASP cc_start: 0.9402 (p0) cc_final: 0.8836 (p0) REVERT: AZ 76 ILE cc_start: 0.9558 (mp) cc_final: 0.9277 (mt) REVERT: AZ 78 ASN cc_start: 0.8273 (m-40) cc_final: 0.7957 (m110) REVERT: AZ 79 PHE cc_start: 0.7861 (m-10) cc_final: 0.7530 (m-80) REVERT: B 62 MET cc_start: 0.9297 (tpp) cc_final: 0.8784 (tpp) REVERT: B 82 GLU cc_start: 0.8978 (tp30) cc_final: 0.8705 (tp30) REVERT: B 102 TYR cc_start: 0.9249 (m-80) cc_final: 0.8817 (m-10) REVERT: B 103 ASP cc_start: 0.8910 (p0) cc_final: 0.8090 (p0) REVERT: B 106 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7613 (mt-10) REVERT: BA 61 GLN cc_start: 0.9144 (OUTLIER) cc_final: 0.8853 (pp30) REVERT: BA 79 PHE cc_start: 0.9198 (m-80) cc_final: 0.8826 (m-80) REVERT: BB 70 ASP cc_start: 0.9034 (t70) cc_final: 0.8829 (p0) REVERT: C 39 ASP cc_start: 0.9199 (t0) cc_final: 0.8972 (t0) REVERT: C 40 ASP cc_start: 0.8837 (m-30) cc_final: 0.8485 (m-30) REVERT: C 102 TYR cc_start: 0.8521 (m-80) cc_final: 0.8122 (m-10) REVERT: C 108 ARG cc_start: 0.9105 (ptp90) cc_final: 0.8851 (ptp90) REVERT: C 127 LYS cc_start: 0.9256 (mmtp) cc_final: 0.8924 (mmmt) REVERT: C 157 ASP cc_start: 0.8340 (t0) cc_final: 0.8124 (t70) REVERT: C 158 MET cc_start: 0.9532 (tmm) cc_final: 0.9265 (tmm) REVERT: C 168 LYS cc_start: 0.7622 (tmtt) cc_final: 0.7252 (tmtt) REVERT: D 40 ASP cc_start: 0.8244 (m-30) cc_final: 0.7783 (m-30) REVERT: D 41 SER cc_start: 0.9024 (p) cc_final: 0.8480 (p) REVERT: D 61 LYS cc_start: 0.9437 (tppt) cc_final: 0.9087 (tptp) REVERT: D 67 LYS cc_start: 0.8749 (mppt) cc_final: 0.8428 (mppt) REVERT: D 106 GLU cc_start: 0.9163 (mm-30) cc_final: 0.8743 (mm-30) REVERT: D 158 MET cc_start: 0.9361 (tmm) cc_final: 0.9037 (tmm) REVERT: D 168 LYS cc_start: 0.9354 (mttt) cc_final: 0.8927 (mmmt) REVERT: F 43 ARG cc_start: 0.9178 (mtp85) cc_final: 0.8794 (mtp-110) REVERT: F 49 MET cc_start: 0.9327 (tpp) cc_final: 0.8934 (mpp) REVERT: F 106 GLU cc_start: 0.7275 (mp0) cc_final: 0.6703 (mp0) REVERT: F 107 MET cc_start: 0.8133 (tmm) cc_final: 0.7377 (tmm) REVERT: F 136 TYR cc_start: 0.9279 (m-80) cc_final: 0.8922 (m-80) REVERT: F 158 MET cc_start: 0.9219 (tmm) cc_final: 0.8911 (tmm) REVERT: G 55 GLU cc_start: 0.8305 (mp0) cc_final: 0.7999 (mp0) REVERT: G 62 MET cc_start: 0.9129 (tpp) cc_final: 0.8463 (tpt) REVERT: G 82 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8409 (mm-30) REVERT: G 115 ARG cc_start: 0.8949 (ptm160) cc_final: 0.8636 (ptm-80) REVERT: G 167 ASP cc_start: 0.8441 (OUTLIER) cc_final: 0.8146 (t0) REVERT: H 62 MET cc_start: 0.8723 (tpp) cc_final: 0.8430 (tpp) REVERT: H 76 ASP cc_start: 0.8656 (t0) cc_final: 0.8414 (t0) REVERT: H 165 MET cc_start: 0.8683 (mmp) cc_final: 0.8349 (mmm) REVERT: H 167 ASP cc_start: 0.8277 (p0) cc_final: 0.7814 (t70) REVERT: I 49 MET cc_start: 0.8375 (mtm) cc_final: 0.7543 (mtm) REVERT: I 65 ARG cc_start: 0.9050 (mtt180) cc_final: 0.8609 (mtt180) REVERT: I 86 LEU cc_start: 0.9322 (mt) cc_final: 0.8902 (tp) REVERT: I 106 GLU cc_start: 0.8412 (mt-10) cc_final: 0.7911 (mt-10) REVERT: I 134 LYS cc_start: 0.9483 (pptt) cc_final: 0.9081 (ptpp) REVERT: J 55 GLU cc_start: 0.9040 (mp0) cc_final: 0.8521 (mm-30) REVERT: J 158 MET cc_start: 0.8969 (tmm) cc_final: 0.8626 (tmm) REVERT: J 165 MET cc_start: 0.9301 (mtp) cc_final: 0.8412 (ttm) REVERT: J 167 ASP cc_start: 0.8544 (p0) cc_final: 0.7279 (t0) REVERT: K 100 TYR cc_start: 0.8940 (m-80) cc_final: 0.8734 (m-10) REVERT: L 76 ASP cc_start: 0.8597 (t0) cc_final: 0.8280 (t0) REVERT: L 86 LEU cc_start: 0.9571 (mm) cc_final: 0.9340 (tp) REVERT: L 106 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7300 (mt-10) REVERT: L 107 MET cc_start: 0.9062 (tpp) cc_final: 0.8843 (tpt) REVERT: L 158 MET cc_start: 0.9469 (ppp) cc_final: 0.9243 (tmm) REVERT: M 40 ASP cc_start: 0.8123 (m-30) cc_final: 0.7334 (m-30) REVERT: M 61 LYS cc_start: 0.8772 (tppp) cc_final: 0.8425 (tppt) REVERT: M 155 TYR cc_start: 0.8881 (t80) cc_final: 0.8638 (t80) REVERT: M 165 MET cc_start: 0.8938 (mtp) cc_final: 0.8664 (mtp) REVERT: N 38 LYS cc_start: 0.8716 (mtmt) cc_final: 0.8140 (ptpt) REVERT: N 67 LYS cc_start: 0.8216 (mttm) cc_final: 0.7672 (mmtp) REVERT: N 76 ASP cc_start: 0.8819 (t0) cc_final: 0.8581 (t0) REVERT: N 106 GLU cc_start: 0.8460 (mt-10) cc_final: 0.7738 (mt-10) REVERT: N 158 MET cc_start: 0.8876 (tmm) cc_final: 0.8647 (tmm) REVERT: O 38 LYS cc_start: 0.8411 (mtmm) cc_final: 0.8013 (mtpt) REVERT: O 106 GLU cc_start: 0.8445 (mp0) cc_final: 0.7899 (pm20) REVERT: P 40 ASP cc_start: 0.7464 (t0) cc_final: 0.7148 (t0) REVERT: P 55 GLU cc_start: 0.8346 (mm-30) cc_final: 0.7589 (mt-10) REVERT: P 62 MET cc_start: 0.8483 (tpp) cc_final: 0.7756 (tpp) REVERT: P 65 ARG cc_start: 0.8750 (ttm-80) cc_final: 0.8466 (mtm180) REVERT: P 76 ASP cc_start: 0.8805 (t0) cc_final: 0.8306 (t0) REVERT: P 93 TYR cc_start: 0.8560 (t80) cc_final: 0.8333 (t80) REVERT: P 127 LYS cc_start: 0.9302 (tppp) cc_final: 0.8939 (tppt) REVERT: P 143 ARG cc_start: 0.8981 (pmt-80) cc_final: 0.8679 (pmt-80) REVERT: P 144 LYS cc_start: 0.9458 (mmmm) cc_final: 0.9167 (mmtm) REVERT: Q 62 MET cc_start: 0.8905 (tpp) cc_final: 0.8515 (tpt) REVERT: Q 76 ASP cc_start: 0.9093 (m-30) cc_final: 0.8763 (t0) REVERT: Q 165 MET cc_start: 0.8762 (mtt) cc_final: 0.8239 (mpp) REVERT: Q 166 MET cc_start: 0.9524 (tpp) cc_final: 0.9130 (tpp) REVERT: R 381 MET cc_start: 0.8732 (tpp) cc_final: 0.8475 (tpt) REVERT: S 378 TYR cc_start: 0.8822 (p90) cc_final: 0.7461 (p90) REVERT: T 371 PHE cc_start: 0.8523 (m-80) cc_final: 0.8041 (m-80) REVERT: V 376 GLU cc_start: 0.8214 (mp0) cc_final: 0.7767 (mp0) REVERT: W 371 PHE cc_start: 0.7653 (m-80) cc_final: 0.7256 (m-80) REVERT: Y 380 LYS cc_start: 0.9084 (OUTLIER) cc_final: 0.8730 (mmmt) REVERT: Z 372 GLN cc_start: 0.6864 (OUTLIER) cc_final: 0.6594 (tt0) REVERT: a 372 GLN cc_start: 0.8386 (tt0) cc_final: 0.7796 (tm-30) REVERT: b 369 ARG cc_start: 0.8129 (mmt90) cc_final: 0.7423 (mmm-85) REVERT: b 379 ILE cc_start: 0.9356 (mm) cc_final: 0.9033 (mm) REVERT: e 371 PHE cc_start: 0.8905 (p90) cc_final: 0.8408 (p90) REVERT: f 365 TRP cc_start: 0.8443 (p-90) cc_final: 0.8177 (p-90) REVERT: g 366 LEU cc_start: 0.8729 (OUTLIER) cc_final: 0.8046 (pp) REVERT: g 379 ILE cc_start: 0.8779 (mt) cc_final: 0.8488 (mp) REVERT: h 387 TYR cc_start: 0.9141 (t80) cc_final: 0.8837 (t80) REVERT: i 376 GLU cc_start: 0.8077 (tm-30) cc_final: 0.7381 (tm-30) REVERT: i 381 MET cc_start: 0.6736 (mmm) cc_final: 0.6437 (mmm) REVERT: j 366 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8444 (pp) REVERT: j 381 MET cc_start: 0.9356 (ttm) cc_final: 0.9020 (mmm) REVERT: m 366 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8695 (pp) REVERT: m 371 PHE cc_start: 0.9183 (p90) cc_final: 0.8980 (p90) outliers start: 147 outliers final: 87 residues processed: 1466 average time/residue: 0.2660 time to fit residues: 636.2108 Evaluate side-chains 1408 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1305 time to evaluate : 1.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 3 residue 17 LEU Chi-restraints excluded: chain 3 residue 50 MET Chi-restraints excluded: chain 3 residue 83 ASN Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 94 GLU Chi-restraints excluded: chain 3 residue 180 LEU Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 23 SER Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 5 residue 226 ILE Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 18 LEU Chi-restraints excluded: chain 8 residue 63 LEU Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain A residue 103 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AN residue 74 ILE Chi-restraints excluded: chain AO residue 29 LEU Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AQ residue 71 GLN Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AQ residue 83 MET Chi-restraints excluded: chain AR residue 29 LEU Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AS residue 67 VAL Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 52 SER Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AV residue 53 GLU Chi-restraints excluded: chain AV residue 72 ASP Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AX residue 71 ILE Chi-restraints excluded: chain AY residue 75 ILE Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 61 GLN Chi-restraints excluded: chain BA residue 77 GLN Chi-restraints excluded: chain BB residue 54 TYR Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 109 ASN Chi-restraints excluded: chain E residue 379 ILE Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 84 LEU Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain G residue 166 MET Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 166 MET Chi-restraints excluded: chain J residue 68 ILE Chi-restraints excluded: chain K residue 39 ASP Chi-restraints excluded: chain K residue 91 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain N residue 81 LEU Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 61 LYS Chi-restraints excluded: chain P residue 38 LYS Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain S residue 379 ILE Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain U residue 381 MET Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Y residue 380 LYS Chi-restraints excluded: chain Z residue 372 GLN Chi-restraints excluded: chain Z residue 392 LEU Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain d residue 366 LEU Chi-restraints excluded: chain e residue 366 LEU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain g residue 370 SER Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 49 optimal weight: 6.9990 chunk 173 optimal weight: 0.9980 chunk 403 optimal weight: 1.9990 chunk 345 optimal weight: 5.9990 chunk 83 optimal weight: 6.9990 chunk 97 optimal weight: 0.6980 chunk 59 optimal weight: 0.0670 chunk 310 optimal weight: 3.9990 chunk 517 optimal weight: 10.0000 chunk 337 optimal weight: 0.9980 chunk 283 optimal weight: 30.0000 overall best weight: 0.9520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 218 GLN ** 4 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 37 GLN ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 49 GLN AU 78 ASN ** AW 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 78 ASN AZ 59 ASN BA 61 GLN ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 87 GLN L 87 GLN L 170 ASN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 372 GLN ** Z 372 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3538 r_free = 0.3538 target = 0.097036 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3082 r_free = 0.3082 target = 0.071958 restraints weight = 213058.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.074520 restraints weight = 96943.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3165 r_free = 0.3165 target = 0.076365 restraints weight = 59813.852| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3186 r_free = 0.3186 target = 0.077552 restraints weight = 43174.921| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3200 r_free = 0.3200 target = 0.078360 restraints weight = 34972.700| |-----------------------------------------------------------------------------| r_work (final): 0.3180 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3179 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3179 r_free = 0.3179 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3179 r_free = 0.3179 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.26 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3179 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.4368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 46516 Z= 0.137 Angle : 0.698 11.215 62997 Z= 0.352 Chirality : 0.045 0.253 6948 Planarity : 0.004 0.064 7985 Dihedral : 5.592 78.730 6222 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.02 % Favored : 95.95 % Rotamer: Outliers : 3.25 % Allowed : 21.77 % Favored : 74.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.57 (0.11), residues: 5563 helix: -0.49 (0.09), residues: 3036 sheet: -0.25 (0.19), residues: 592 loop : -2.06 (0.12), residues: 1935 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARGAW 58 TYR 0.027 0.001 TYRAU 57 PHE 0.024 0.001 PHE I 45 TRP 0.027 0.001 TRP i 365 HIS 0.012 0.001 HIS a 385 Details of bonding type rmsd covalent geometry : bond 0.00309 (46515) covalent geometry : angle 0.69843 (62995) SS BOND : bond 0.03942 ( 1) SS BOND : angle 0.18019 ( 2) hydrogen bonds : bond 0.03932 ( 2125) hydrogen bonds : angle 4.66858 ( 6147) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1525 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 158 poor density : 1367 time to evaluate : 1.869 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 29 LYS cc_start: 0.9466 (tttt) cc_final: 0.9180 (ttmm) REVERT: 0 105 LYS cc_start: 0.8766 (ptmm) cc_final: 0.8535 (ptmm) REVERT: 0 116 GLU cc_start: 0.8360 (mm-30) cc_final: 0.8062 (mm-30) REVERT: 0 156 LYS cc_start: 0.9213 (ttmt) cc_final: 0.8726 (tppt) REVERT: 0 160 LYS cc_start: 0.9392 (ptpp) cc_final: 0.9091 (ptpp) REVERT: 0 213 LYS cc_start: 0.9362 (ptmt) cc_final: 0.9114 (ptmm) REVERT: 0 218 GLN cc_start: 0.8963 (tm-30) cc_final: 0.8621 (tm-30) REVERT: 1 19 PHE cc_start: 0.8159 (m-10) cc_final: 0.7926 (m-80) REVERT: 1 50 MET cc_start: 0.9076 (ttt) cc_final: 0.8651 (tmm) REVERT: 1 85 ILE cc_start: 0.8240 (OUTLIER) cc_final: 0.7901 (tt) REVERT: 1 97 ASP cc_start: 0.9730 (t0) cc_final: 0.9441 (m-30) REVERT: 1 160 LYS cc_start: 0.9425 (mtmm) cc_final: 0.9158 (mtmm) REVERT: 1 165 LEU cc_start: 0.9438 (mm) cc_final: 0.9199 (mm) REVERT: 1 166 TYR cc_start: 0.8928 (t80) cc_final: 0.8105 (m-80) REVERT: 1 206 ASP cc_start: 0.8972 (t0) cc_final: 0.8674 (t0) REVERT: 2 29 LYS cc_start: 0.9316 (ttmm) cc_final: 0.8850 (tttp) REVERT: 2 45 GLN cc_start: 0.8950 (pt0) cc_final: 0.7981 (tp-100) REVERT: 2 76 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8166 (mm-30) REVERT: 2 90 LYS cc_start: 0.9460 (tmtt) cc_final: 0.9209 (tmtt) REVERT: 2 94 GLU cc_start: 0.9464 (tm-30) cc_final: 0.9152 (pp20) REVERT: 2 108 ASP cc_start: 0.8876 (p0) cc_final: 0.8544 (p0) REVERT: 2 109 ARG cc_start: 0.8057 (tpt170) cc_final: 0.7518 (tpt90) REVERT: 2 110 GLU cc_start: 0.8901 (pm20) cc_final: 0.8693 (pm20) REVERT: 2 113 GLN cc_start: 0.8965 (tt0) cc_final: 0.8412 (tt0) REVERT: 2 166 TYR cc_start: 0.9183 (OUTLIER) cc_final: 0.8713 (t80) REVERT: 2 185 MET cc_start: 0.7749 (mmm) cc_final: 0.7400 (tpp) REVERT: 2 205 LEU cc_start: 0.9681 (tt) cc_final: 0.9324 (pp) REVERT: 2 206 ASP cc_start: 0.8935 (t0) cc_final: 0.8626 (t0) REVERT: 3 49 ASN cc_start: 0.8886 (m110) cc_final: 0.8484 (m-40) REVERT: 3 68 MET cc_start: 0.8642 (ppp) cc_final: 0.8393 (ppp) REVERT: 3 107 SER cc_start: 0.8243 (t) cc_final: 0.7747 (p) REVERT: 3 154 GLU cc_start: 0.8868 (mm-30) cc_final: 0.8270 (mm-30) REVERT: 3 156 LYS cc_start: 0.9662 (tmtt) cc_final: 0.9436 (ptmm) REVERT: 3 180 LEU cc_start: 0.9565 (OUTLIER) cc_final: 0.9361 (mp) REVERT: 3 188 MET cc_start: 0.9073 (tpt) cc_final: 0.8754 (tpp) REVERT: 3 206 ASP cc_start: 0.8750 (t0) cc_final: 0.8237 (t0) REVERT: 3 211 LEU cc_start: 0.9566 (OUTLIER) cc_final: 0.9253 (pt) REVERT: 3 213 LYS cc_start: 0.9467 (mmmm) cc_final: 0.9236 (mmmm) REVERT: 3 215 LEU cc_start: 0.9589 (mt) cc_final: 0.9329 (mt) REVERT: 3 220 MET cc_start: 0.7832 (tpp) cc_final: 0.7304 (tpp) REVERT: 4 17 LEU cc_start: 0.9430 (tt) cc_final: 0.8840 (mt) REVERT: 4 26 CYS cc_start: 0.9267 (p) cc_final: 0.8395 (p) REVERT: 4 50 MET cc_start: 0.9227 (tmm) cc_final: 0.8953 (tmm) REVERT: 4 64 MET cc_start: 0.9248 (mmt) cc_final: 0.9012 (mmm) REVERT: 4 116 GLU cc_start: 0.9384 (mp0) cc_final: 0.8931 (pm20) REVERT: 4 121 LYS cc_start: 0.9390 (mtpp) cc_final: 0.9117 (mmmm) REVERT: 4 154 GLU cc_start: 0.9046 (tp30) cc_final: 0.8823 (tp30) REVERT: 4 178 SER cc_start: 0.9481 (t) cc_final: 0.9194 (p) REVERT: 4 201 LEU cc_start: 0.9509 (tp) cc_final: 0.9237 (tp) REVERT: 5 30 LEU cc_start: 0.9203 (mp) cc_final: 0.8952 (mp) REVERT: 5 95 MET cc_start: 0.8955 (tpp) cc_final: 0.8535 (tpp) REVERT: 5 131 MET cc_start: 0.8468 (ttm) cc_final: 0.8187 (ttm) REVERT: 5 146 MET cc_start: 0.9276 (tmm) cc_final: 0.8608 (ppp) REVERT: 5 160 MET cc_start: 0.9392 (mpp) cc_final: 0.9051 (mpp) REVERT: 6 14 LEU cc_start: 0.9382 (mt) cc_final: 0.9078 (mt) REVERT: 6 74 TYR cc_start: 0.8931 (t80) cc_final: 0.8144 (t80) REVERT: 7 49 PHE cc_start: 0.8197 (m-80) cc_final: 0.7646 (m-10) REVERT: 7 52 LYS cc_start: 0.7323 (ttmt) cc_final: 0.6974 (tttt) REVERT: 8 19 SER cc_start: 0.9054 (m) cc_final: 0.8749 (p) REVERT: 8 72 LEU cc_start: 0.9677 (OUTLIER) cc_final: 0.9257 (mm) REVERT: 8 76 ARG cc_start: 0.9269 (mtm180) cc_final: 0.8635 (mtt90) REVERT: 8 77 GLN cc_start: 0.9334 (tp40) cc_final: 0.8652 (tm-30) REVERT: 8 81 LEU cc_start: 0.9245 (tp) cc_final: 0.8979 (tp) REVERT: 9 10 LYS cc_start: 0.9532 (mmmm) cc_final: 0.9071 (mmmm) REVERT: 9 12 LEU cc_start: 0.9491 (mt) cc_final: 0.8663 (tt) REVERT: 9 49 PHE cc_start: 0.8025 (t80) cc_final: 0.7729 (t80) REVERT: 9 52 LYS cc_start: 0.9292 (ttmm) cc_final: 0.8525 (ttpt) REVERT: 9 61 PHE cc_start: 0.9310 (t80) cc_final: 0.8908 (t80) REVERT: 9 74 TYR cc_start: 0.8829 (t80) cc_final: 0.8288 (t80) REVERT: A 38 LYS cc_start: 0.8476 (mtmt) cc_final: 0.7748 (ptpt) REVERT: A 87 GLN cc_start: 0.8683 (mt0) cc_final: 0.8284 (mt0) REVERT: A 103 ASP cc_start: 0.7909 (OUTLIER) cc_final: 0.7052 (p0) REVERT: A 106 GLU cc_start: 0.8664 (mt-10) cc_final: 0.7995 (mt-10) REVERT: A 115 ARG cc_start: 0.8222 (tpp-160) cc_final: 0.7939 (tpp-160) REVERT: A 127 LYS cc_start: 0.9067 (mtmm) cc_final: 0.8834 (mtmm) REVERT: A 138 LEU cc_start: 0.8871 (mt) cc_final: 0.8457 (mt) REVERT: A 155 TYR cc_start: 0.9062 (t80) cc_final: 0.8770 (t80) REVERT: A 158 MET cc_start: 0.9139 (tmm) cc_final: 0.8531 (tmm) REVERT: A 165 MET cc_start: 0.9232 (mmm) cc_final: 0.8653 (ttm) REVERT: AM 87 LEU cc_start: 0.9558 (mm) cc_final: 0.9246 (mp) REVERT: AN 47 ASP cc_start: 0.9324 (m-30) cc_final: 0.9016 (m-30) REVERT: AN 73 MET cc_start: 0.8829 (mtp) cc_final: 0.8559 (mtp) REVERT: AN 87 LEU cc_start: 0.9401 (mt) cc_final: 0.8906 (mt) REVERT: AO 49 GLN cc_start: 0.9138 (tp40) cc_final: 0.8881 (tp-100) REVERT: AO 67 LEU cc_start: 0.9392 (mm) cc_final: 0.9017 (mm) REVERT: AO 69 ILE cc_start: 0.9160 (tp) cc_final: 0.8767 (tp) REVERT: AO 72 GLU cc_start: 0.9356 (pp20) cc_final: 0.9059 (pp20) REVERT: AO 99 LEU cc_start: 0.8810 (OUTLIER) cc_final: 0.8551 (mm) REVERT: AP 26 ILE cc_start: 0.8423 (pt) cc_final: 0.7739 (mt) REVERT: AP 31 ASP cc_start: 0.8477 (t0) cc_final: 0.7888 (t0) REVERT: AP 48 LYS cc_start: 0.9175 (ttmm) cc_final: 0.8809 (tppp) REVERT: AP 55 ILE cc_start: 0.8763 (mm) cc_final: 0.8257 (pt) REVERT: AP 66 GLU cc_start: 0.9207 (mt-10) cc_final: 0.8556 (mp0) REVERT: AP 100 ARG cc_start: 0.7880 (mmp80) cc_final: 0.7645 (mmt90) REVERT: AQ 35 GLN cc_start: 0.9136 (tt0) cc_final: 0.8712 (tp40) REVERT: AQ 47 ASP cc_start: 0.8945 (m-30) cc_final: 0.8557 (p0) REVERT: AQ 67 LEU cc_start: 0.9381 (OUTLIER) cc_final: 0.9117 (mm) REVERT: AQ 69 ILE cc_start: 0.8789 (OUTLIER) cc_final: 0.8080 (tp) REVERT: AQ 71 GLN cc_start: 0.8804 (OUTLIER) cc_final: 0.8538 (tt0) REVERT: AQ 72 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8322 (mp0) REVERT: AQ 83 MET cc_start: 0.9441 (OUTLIER) cc_final: 0.8982 (tmm) REVERT: AQ 96 GLU cc_start: 0.9189 (mm-30) cc_final: 0.8980 (mm-30) REVERT: AR 63 ASP cc_start: 0.7401 (t0) cc_final: 0.7054 (t70) REVERT: AR 72 GLU cc_start: 0.8803 (tp30) cc_final: 0.8159 (tm-30) REVERT: AR 73 MET cc_start: 0.9539 (mpp) cc_final: 0.9156 (mmm) REVERT: AR 76 ASP cc_start: 0.8883 (m-30) cc_final: 0.7608 (m-30) REVERT: AS 27 VAL cc_start: 0.9183 (t) cc_final: 0.8897 (p) REVERT: AS 51 LEU cc_start: 0.9545 (tt) cc_final: 0.9134 (mm) REVERT: AT 47 TYR cc_start: 0.9101 (t80) cc_final: 0.8730 (t80) REVERT: AT 61 GLN cc_start: 0.9397 (pp30) cc_final: 0.9005 (pp30) REVERT: AT 66 LYS cc_start: 0.8763 (tptp) cc_final: 0.8505 (tptm) REVERT: AT 70 ASP cc_start: 0.9322 (OUTLIER) cc_final: 0.9048 (m-30) REVERT: AU 77 GLN cc_start: 0.9482 (tp-100) cc_final: 0.9026 (tp40) REVERT: AV 69 LYS cc_start: 0.9381 (tttt) cc_final: 0.8968 (tttt) REVERT: AW 47 TYR cc_start: 0.8649 (t80) cc_final: 0.8308 (t80) REVERT: AW 58 ARG cc_start: 0.8647 (mmt-90) cc_final: 0.8058 (mmt180) REVERT: AW 61 GLN cc_start: 0.8995 (pt0) cc_final: 0.8690 (pp30) REVERT: AY 63 ASN cc_start: 0.8331 (t0) cc_final: 0.7887 (t0) REVERT: AY 79 PHE cc_start: 0.9179 (m-80) cc_final: 0.8623 (m-80) REVERT: AZ 8 TYR cc_start: 0.8676 (t80) cc_final: 0.8375 (t80) REVERT: AZ 66 LYS cc_start: 0.9203 (tppt) cc_final: 0.8972 (ptpt) REVERT: AZ 72 ASP cc_start: 0.9492 (p0) cc_final: 0.9227 (p0) REVERT: AZ 78 ASN cc_start: 0.8289 (m-40) cc_final: 0.7911 (m110) REVERT: B 62 MET cc_start: 0.9252 (tpp) cc_final: 0.8702 (tpp) REVERT: B 82 GLU cc_start: 0.9010 (tp30) cc_final: 0.8687 (tp30) REVERT: B 102 TYR cc_start: 0.9246 (m-80) cc_final: 0.8885 (m-10) REVERT: B 103 ASP cc_start: 0.8848 (p0) cc_final: 0.7585 (p0) REVERT: B 115 ARG cc_start: 0.8751 (mtp-110) cc_final: 0.8427 (ttm110) REVERT: B 165 MET cc_start: 0.8893 (tpp) cc_final: 0.8190 (mtt) REVERT: BA 61 GLN cc_start: 0.9065 (OUTLIER) cc_final: 0.8801 (pp30) REVERT: BB 70 ASP cc_start: 0.8982 (t70) cc_final: 0.8780 (p0) REVERT: BD 61 GLN cc_start: 0.6505 (tt0) cc_final: 0.6280 (mt0) REVERT: C 39 ASP cc_start: 0.9140 (t0) cc_final: 0.8875 (t0) REVERT: C 62 MET cc_start: 0.8519 (OUTLIER) cc_final: 0.8111 (tmm) REVERT: C 102 TYR cc_start: 0.8493 (m-80) cc_final: 0.8031 (m-10) REVERT: C 108 ARG cc_start: 0.9046 (ptp90) cc_final: 0.8837 (ptp90) REVERT: C 127 LYS cc_start: 0.9253 (mmtp) cc_final: 0.8924 (mmmt) REVERT: C 157 ASP cc_start: 0.8213 (t0) cc_final: 0.7962 (t70) REVERT: C 158 MET cc_start: 0.9464 (tmm) cc_final: 0.9212 (tmm) REVERT: C 168 LYS cc_start: 0.7473 (tmtt) cc_final: 0.7063 (tmtt) REVERT: D 40 ASP cc_start: 0.8225 (m-30) cc_final: 0.7827 (m-30) REVERT: D 41 SER cc_start: 0.8979 (p) cc_final: 0.8446 (p) REVERT: D 61 LYS cc_start: 0.9459 (tppt) cc_final: 0.9035 (tptp) REVERT: D 106 GLU cc_start: 0.9193 (mm-30) cc_final: 0.8698 (mm-30) REVERT: D 158 MET cc_start: 0.9391 (tmm) cc_final: 0.8991 (tmm) REVERT: D 168 LYS cc_start: 0.9289 (mttt) cc_final: 0.8885 (mmmt) REVERT: F 43 ARG cc_start: 0.9120 (mtp85) cc_final: 0.8762 (mtp-110) REVERT: F 49 MET cc_start: 0.9202 (tpp) cc_final: 0.8960 (mpp) REVERT: F 106 GLU cc_start: 0.7243 (mp0) cc_final: 0.6686 (mp0) REVERT: F 107 MET cc_start: 0.8506 (tmm) cc_final: 0.7579 (tmm) REVERT: F 136 TYR cc_start: 0.9242 (m-80) cc_final: 0.8875 (m-80) REVERT: F 158 MET cc_start: 0.9338 (tmm) cc_final: 0.9031 (tmm) REVERT: G 55 GLU cc_start: 0.8247 (mp0) cc_final: 0.7918 (mp0) REVERT: G 62 MET cc_start: 0.9048 (tpp) cc_final: 0.8394 (tpt) REVERT: G 115 ARG cc_start: 0.8925 (ptm160) cc_final: 0.8645 (ptm-80) REVERT: G 167 ASP cc_start: 0.8469 (OUTLIER) cc_final: 0.8161 (t0) REVERT: H 38 LYS cc_start: 0.8665 (mtpt) cc_final: 0.8441 (ptpt) REVERT: H 62 MET cc_start: 0.8610 (tpp) cc_final: 0.8319 (tpp) REVERT: H 76 ASP cc_start: 0.8654 (t0) cc_final: 0.8393 (t0) REVERT: H 87 GLN cc_start: 0.8503 (mt0) cc_final: 0.8231 (mt0) REVERT: H 167 ASP cc_start: 0.8280 (p0) cc_final: 0.7829 (t70) REVERT: I 49 MET cc_start: 0.8300 (mtm) cc_final: 0.7348 (mtm) REVERT: I 86 LEU cc_start: 0.9293 (mt) cc_final: 0.8936 (tp) REVERT: I 106 GLU cc_start: 0.8252 (mt-10) cc_final: 0.7784 (mt-10) REVERT: I 134 LYS cc_start: 0.9430 (pptt) cc_final: 0.9023 (ptpp) REVERT: J 55 GLU cc_start: 0.8953 (mp0) cc_final: 0.8530 (mm-30) REVERT: J 158 MET cc_start: 0.9064 (tmm) cc_final: 0.8663 (tmm) REVERT: J 165 MET cc_start: 0.9207 (mtp) cc_final: 0.8344 (ttm) REVERT: J 166 MET cc_start: 0.9238 (mmm) cc_final: 0.8907 (tpt) REVERT: K 87 GLN cc_start: 0.8303 (mt0) cc_final: 0.7959 (mp10) REVERT: K 93 TYR cc_start: 0.9108 (t80) cc_final: 0.8627 (t80) REVERT: K 106 GLU cc_start: 0.7679 (mt-10) cc_final: 0.7460 (pt0) REVERT: K 165 MET cc_start: 0.9238 (mmt) cc_final: 0.8963 (mmm) REVERT: L 62 MET cc_start: 0.8916 (ttp) cc_final: 0.8181 (ttm) REVERT: L 76 ASP cc_start: 0.8781 (t0) cc_final: 0.8409 (t0) REVERT: L 106 GLU cc_start: 0.7779 (mt-10) cc_final: 0.7302 (mt-10) REVERT: L 158 MET cc_start: 0.9304 (ppp) cc_final: 0.9098 (tmm) REVERT: M 40 ASP cc_start: 0.8129 (m-30) cc_final: 0.7886 (t0) REVERT: M 61 LYS cc_start: 0.8723 (tppp) cc_final: 0.8473 (tppt) REVERT: M 155 TYR cc_start: 0.8902 (t80) cc_final: 0.8484 (t80) REVERT: M 158 MET cc_start: 0.9022 (tmm) cc_final: 0.8706 (tmm) REVERT: M 165 MET cc_start: 0.8827 (mtp) cc_final: 0.8555 (mtp) REVERT: N 38 LYS cc_start: 0.8583 (mtmt) cc_final: 0.8018 (ptpt) REVERT: N 67 LYS cc_start: 0.8380 (mttm) cc_final: 0.7836 (mmtp) REVERT: N 106 GLU cc_start: 0.8487 (mt-10) cc_final: 0.7962 (mt-10) REVERT: N 107 MET cc_start: 0.8884 (tpp) cc_final: 0.8466 (tpp) REVERT: N 155 TYR cc_start: 0.8484 (t80) cc_final: 0.8231 (t80) REVERT: O 38 LYS cc_start: 0.8537 (mtmm) cc_final: 0.8225 (mtpt) REVERT: O 106 GLU cc_start: 0.8410 (mp0) cc_final: 0.7875 (pm20) REVERT: P 40 ASP cc_start: 0.7373 (t0) cc_final: 0.6998 (t0) REVERT: P 49 MET cc_start: 0.8416 (mtm) cc_final: 0.8207 (mtm) REVERT: P 55 GLU cc_start: 0.8363 (mm-30) cc_final: 0.7607 (mt-10) REVERT: P 62 MET cc_start: 0.8226 (tpp) cc_final: 0.7619 (tpp) REVERT: P 65 ARG cc_start: 0.8717 (ttm-80) cc_final: 0.8485 (mtm180) REVERT: P 76 ASP cc_start: 0.8771 (t0) cc_final: 0.8266 (t0) REVERT: P 93 TYR cc_start: 0.8531 (t80) cc_final: 0.8296 (t80) REVERT: P 107 MET cc_start: 0.8780 (mmm) cc_final: 0.8422 (tpp) REVERT: P 127 LYS cc_start: 0.9203 (tppp) cc_final: 0.8884 (tppt) REVERT: P 143 ARG cc_start: 0.8889 (pmt-80) cc_final: 0.8584 (pmt-80) REVERT: P 144 LYS cc_start: 0.9421 (mmmm) cc_final: 0.9177 (mmtm) REVERT: Q 61 LYS cc_start: 0.9284 (tppp) cc_final: 0.8918 (tptp) REVERT: Q 62 MET cc_start: 0.8919 (tpp) cc_final: 0.8623 (tpt) REVERT: Q 76 ASP cc_start: 0.9048 (m-30) cc_final: 0.8685 (t0) REVERT: Q 155 TYR cc_start: 0.8718 (t80) cc_final: 0.8249 (t80) REVERT: Q 165 MET cc_start: 0.8663 (mtt) cc_final: 0.8271 (mpp) REVERT: R 367 LYS cc_start: 0.7902 (tppp) cc_final: 0.7273 (mmtt) REVERT: T 371 PHE cc_start: 0.8540 (m-80) cc_final: 0.8117 (m-80) REVERT: T 381 MET cc_start: 0.8601 (tmm) cc_final: 0.7926 (tmm) REVERT: V 376 GLU cc_start: 0.8236 (mp0) cc_final: 0.7860 (mp0) REVERT: V 387 TYR cc_start: 0.8541 (t80) cc_final: 0.8311 (t80) REVERT: W 371 PHE cc_start: 0.7636 (m-80) cc_final: 0.7315 (m-80) REVERT: X 379 ILE cc_start: 0.8617 (mp) cc_final: 0.8409 (mp) REVERT: Y 376 GLU cc_start: 0.8996 (mp0) cc_final: 0.8585 (mp0) REVERT: Z 372 GLN cc_start: 0.6926 (OUTLIER) cc_final: 0.6653 (tt0) REVERT: a 372 GLN cc_start: 0.8423 (tt0) cc_final: 0.7831 (tm-30) REVERT: b 369 ARG cc_start: 0.8188 (mmt90) cc_final: 0.7479 (mmm-85) REVERT: b 379 ILE cc_start: 0.9455 (mm) cc_final: 0.9037 (mm) REVERT: b 387 TYR cc_start: 0.9326 (t80) cc_final: 0.9005 (t80) REVERT: e 387 TYR cc_start: 0.8867 (t80) cc_final: 0.8365 (t80) REVERT: g 366 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8206 (pp) REVERT: i 381 MET cc_start: 0.6974 (mmm) cc_final: 0.6695 (mmm) REVERT: j 366 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8550 (pp) REVERT: j 381 MET cc_start: 0.9279 (ttm) cc_final: 0.8928 (mmm) REVERT: k 376 GLU cc_start: 0.8462 (tp30) cc_final: 0.8171 (tp30) REVERT: m 366 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8724 (pp) outliers start: 158 outliers final: 87 residues processed: 1443 average time/residue: 0.2664 time to fit residues: 626.2412 Evaluate side-chains 1391 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1284 time to evaluate : 1.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 165 LEU Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 17 LEU Chi-restraints excluded: chain 3 residue 50 MET Chi-restraints excluded: chain 3 residue 83 ASN Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 180 LEU Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 8 residue 3 ASP Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain A residue 103 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AO residue 29 LEU Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 35 GLN Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 67 LEU Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AQ residue 71 GLN Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AQ residue 83 MET Chi-restraints excluded: chain AR residue 29 LEU Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 72 ASP Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 75 ILE Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 55 ASN Chi-restraints excluded: chain BA residue 61 GLN Chi-restraints excluded: chain BA residue 77 GLN Chi-restraints excluded: chain BB residue 54 TYR Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 62 MET Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 109 ASN Chi-restraints excluded: chain E residue 379 ILE Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 166 MET Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain H residue 166 MET Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 61 LYS Chi-restraints excluded: chain P residue 38 LYS Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain S residue 379 ILE Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Z residue 372 GLN Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain d residue 366 LEU Chi-restraints excluded: chain e residue 366 LEU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain g residue 370 SER Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain k residue 367 LYS Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 385 optimal weight: 0.0060 chunk 121 optimal weight: 10.0000 chunk 3 optimal weight: 2.9990 chunk 459 optimal weight: 4.9990 chunk 195 optimal weight: 0.8980 chunk 302 optimal weight: 2.9990 chunk 450 optimal weight: 9.9990 chunk 212 optimal weight: 0.7980 chunk 424 optimal weight: 0.6980 chunk 64 optimal weight: 8.9990 chunk 343 optimal weight: 0.9980 overall best weight: 0.6796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 218 GLN ** 5 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 176 GLN ** AO 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 49 GLN AP 53 ASN ** AR 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 26 GLN ** BC 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 GLN G 120 ASN I 87 GLN ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 372 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3544 r_free = 0.3544 target = 0.097196 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.071565 restraints weight = 262737.126| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.074345 restraints weight = 109260.197| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 16)----------------| | r_work = 0.3160 r_free = 0.3160 target = 0.075923 restraints weight = 64768.942| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3188 r_free = 0.3188 target = 0.077495 restraints weight = 46418.403| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.078064 restraints weight = 36887.433| |-----------------------------------------------------------------------------| r_work (final): 0.3178 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3178 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3178 r_free = 0.3178 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.26 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3178 r_free = 0.3178 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3178 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8188 moved from start: 0.4658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 46516 Z= 0.125 Angle : 0.700 12.759 62997 Z= 0.348 Chirality : 0.045 0.245 6948 Planarity : 0.004 0.061 7985 Dihedral : 5.400 75.844 6222 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 10.51 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.84 % Favored : 96.13 % Rotamer: Outliers : 2.86 % Allowed : 22.86 % Favored : 74.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.20 (0.11), residues: 5563 helix: -0.19 (0.09), residues: 3028 sheet: 0.04 (0.19), residues: 592 loop : -1.93 (0.13), residues: 1943 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 43 TYR 0.033 0.001 TYRAU 47 PHE 0.027 0.001 PHE 7 6 TRP 0.030 0.001 TRPBA 5 HIS 0.007 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00289 (46515) covalent geometry : angle 0.69957 (62995) SS BOND : bond 0.00421 ( 1) SS BOND : angle 1.58621 ( 2) hydrogen bonds : bond 0.03730 ( 2125) hydrogen bonds : angle 4.53817 ( 6147) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1515 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 139 poor density : 1376 time to evaluate : 1.817 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 29 LYS cc_start: 0.9426 (tttt) cc_final: 0.9153 (ttmm) REVERT: 0 108 ASP cc_start: 0.8295 (p0) cc_final: 0.7539 (p0) REVERT: 0 110 GLU cc_start: 0.8652 (mp0) cc_final: 0.8443 (mp0) REVERT: 0 116 GLU cc_start: 0.8359 (mm-30) cc_final: 0.8082 (mm-30) REVERT: 0 156 LYS cc_start: 0.9264 (ttmt) cc_final: 0.8769 (tppt) REVERT: 0 160 LYS cc_start: 0.9388 (ptpp) cc_final: 0.9090 (ptpp) REVERT: 0 186 MET cc_start: 0.8631 (tpp) cc_final: 0.8180 (tpt) REVERT: 0 206 ASP cc_start: 0.9045 (t0) cc_final: 0.8823 (t0) REVERT: 0 218 GLN cc_start: 0.9134 (tm-30) cc_final: 0.8632 (pp30) REVERT: 0 219 TYR cc_start: 0.8375 (m-10) cc_final: 0.8144 (m-10) REVERT: 1 19 PHE cc_start: 0.8041 (m-10) cc_final: 0.7430 (m-10) REVERT: 1 50 MET cc_start: 0.9011 (ttt) cc_final: 0.8580 (tmm) REVERT: 1 85 ILE cc_start: 0.8221 (OUTLIER) cc_final: 0.7883 (tt) REVERT: 1 97 ASP cc_start: 0.9733 (t0) cc_final: 0.9391 (m-30) REVERT: 1 165 LEU cc_start: 0.9433 (mm) cc_final: 0.8910 (mm) REVERT: 1 169 PHE cc_start: 0.8831 (m-80) cc_final: 0.7765 (m-80) REVERT: 1 185 MET cc_start: 0.8229 (mmm) cc_final: 0.7974 (mmm) REVERT: 1 206 ASP cc_start: 0.8920 (t0) cc_final: 0.8631 (t0) REVERT: 2 29 LYS cc_start: 0.9410 (ttmm) cc_final: 0.9114 (tttp) REVERT: 2 45 GLN cc_start: 0.9034 (pt0) cc_final: 0.7837 (tp-100) REVERT: 2 76 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8240 (mm-30) REVERT: 2 90 LYS cc_start: 0.9441 (tmtt) cc_final: 0.9167 (tmtt) REVERT: 2 94 GLU cc_start: 0.9456 (tm-30) cc_final: 0.9133 (pp20) REVERT: 2 105 LYS cc_start: 0.9173 (ttmm) cc_final: 0.8953 (ptmm) REVERT: 2 109 ARG cc_start: 0.8089 (tpt170) cc_final: 0.7352 (tpm170) REVERT: 2 113 GLN cc_start: 0.8975 (tt0) cc_final: 0.8436 (mm110) REVERT: 2 166 TYR cc_start: 0.9289 (OUTLIER) cc_final: 0.8807 (t80) REVERT: 3 49 ASN cc_start: 0.8580 (m110) cc_final: 0.8271 (m-40) REVERT: 3 68 MET cc_start: 0.8657 (ppp) cc_final: 0.8342 (ppp) REVERT: 3 107 SER cc_start: 0.8140 (t) cc_final: 0.7650 (p) REVERT: 3 156 LYS cc_start: 0.9650 (tmtt) cc_final: 0.9442 (ptmm) REVERT: 3 186 MET cc_start: 0.8240 (ppp) cc_final: 0.7837 (ppp) REVERT: 3 188 MET cc_start: 0.9040 (tpt) cc_final: 0.8804 (tpp) REVERT: 3 206 ASP cc_start: 0.8758 (t0) cc_final: 0.8225 (t0) REVERT: 3 211 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9132 (pt) REVERT: 3 215 LEU cc_start: 0.9586 (mt) cc_final: 0.9337 (mt) REVERT: 3 220 MET cc_start: 0.7826 (tpp) cc_final: 0.7281 (tpp) REVERT: 4 17 LEU cc_start: 0.9425 (tt) cc_final: 0.8830 (mt) REVERT: 4 26 CYS cc_start: 0.9249 (p) cc_final: 0.8300 (p) REVERT: 4 50 MET cc_start: 0.9251 (tmm) cc_final: 0.8989 (tmm) REVERT: 4 64 MET cc_start: 0.9163 (mmt) cc_final: 0.8761 (mmm) REVERT: 4 72 TYR cc_start: 0.8526 (t80) cc_final: 0.7640 (t80) REVERT: 4 97 ASP cc_start: 0.8878 (m-30) cc_final: 0.8600 (m-30) REVERT: 4 116 GLU cc_start: 0.9390 (mp0) cc_final: 0.8975 (pm20) REVERT: 4 121 LYS cc_start: 0.9383 (mtpp) cc_final: 0.9121 (mmmm) REVERT: 4 154 GLU cc_start: 0.9161 (tp30) cc_final: 0.8956 (tp30) REVERT: 4 178 SER cc_start: 0.9478 (t) cc_final: 0.9208 (p) REVERT: 4 188 MET cc_start: 0.8703 (tpp) cc_final: 0.8359 (tpp) REVERT: 4 201 LEU cc_start: 0.9519 (tp) cc_final: 0.9268 (tp) REVERT: 5 30 LEU cc_start: 0.9156 (mp) cc_final: 0.8911 (mp) REVERT: 5 95 MET cc_start: 0.8959 (tpp) cc_final: 0.8468 (tpp) REVERT: 5 131 MET cc_start: 0.8560 (ttm) cc_final: 0.8134 (ttm) REVERT: 5 146 MET cc_start: 0.9241 (tmm) cc_final: 0.8671 (ppp) REVERT: 5 160 MET cc_start: 0.9385 (mpp) cc_final: 0.9038 (mpp) REVERT: 6 14 LEU cc_start: 0.9367 (mt) cc_final: 0.8969 (mt) REVERT: 6 67 TYR cc_start: 0.6642 (m-80) cc_final: 0.6151 (m-10) REVERT: 7 49 PHE cc_start: 0.8252 (m-80) cc_final: 0.7834 (m-80) REVERT: 7 52 LYS cc_start: 0.7306 (ttmt) cc_final: 0.6959 (tttt) REVERT: 8 19 SER cc_start: 0.8903 (m) cc_final: 0.8595 (p) REVERT: 8 52 LYS cc_start: 0.9053 (ttmt) cc_final: 0.8730 (mtmt) REVERT: 8 72 LEU cc_start: 0.9642 (mm) cc_final: 0.9228 (mm) REVERT: 8 76 ARG cc_start: 0.9253 (mtm180) cc_final: 0.8586 (mtt90) REVERT: 8 77 GLN cc_start: 0.9356 (tp40) cc_final: 0.8653 (tm-30) REVERT: 8 81 LEU cc_start: 0.8858 (tp) cc_final: 0.8446 (tp) REVERT: 9 10 LYS cc_start: 0.9551 (mmmm) cc_final: 0.9026 (mmmm) REVERT: 9 12 LEU cc_start: 0.9527 (mt) cc_final: 0.8695 (tt) REVERT: 9 23 THR cc_start: 0.9466 (p) cc_final: 0.9036 (t) REVERT: 9 52 LYS cc_start: 0.9312 (ttmm) cc_final: 0.8694 (ttpt) REVERT: 9 61 PHE cc_start: 0.9306 (t80) cc_final: 0.8890 (t80) REVERT: 9 74 TYR cc_start: 0.8908 (t80) cc_final: 0.8224 (t80) REVERT: A 87 GLN cc_start: 0.8728 (mt0) cc_final: 0.8326 (mt0) REVERT: A 127 LYS cc_start: 0.9179 (mtmm) cc_final: 0.8817 (mtmm) REVERT: A 138 LEU cc_start: 0.8862 (mt) cc_final: 0.8456 (mt) REVERT: A 155 TYR cc_start: 0.9069 (t80) cc_final: 0.8749 (t80) REVERT: A 158 MET cc_start: 0.9195 (tmm) cc_final: 0.8674 (tmm) REVERT: A 165 MET cc_start: 0.9236 (mmm) cc_final: 0.8685 (ttm) REVERT: AN 47 ASP cc_start: 0.9291 (m-30) cc_final: 0.9078 (m-30) REVERT: AN 87 LEU cc_start: 0.9374 (mt) cc_final: 0.8808 (mt) REVERT: AO 22 MET cc_start: 0.8318 (mmp) cc_final: 0.7897 (tpt) REVERT: AO 23 GLU cc_start: 0.8124 (pm20) cc_final: 0.7840 (pm20) REVERT: AO 49 GLN cc_start: 0.9221 (tp-100) cc_final: 0.8661 (tp-100) REVERT: AO 69 ILE cc_start: 0.9184 (tp) cc_final: 0.8808 (tp) REVERT: AO 72 GLU cc_start: 0.9290 (pp20) cc_final: 0.9027 (pp20) REVERT: AO 96 GLU cc_start: 0.9031 (mt-10) cc_final: 0.8711 (mm-30) REVERT: AO 99 LEU cc_start: 0.8683 (OUTLIER) cc_final: 0.8001 (mm) REVERT: AP 26 ILE cc_start: 0.8406 (pt) cc_final: 0.7837 (mt) REVERT: AP 31 ASP cc_start: 0.8461 (t0) cc_final: 0.7608 (t0) REVERT: AP 48 LYS cc_start: 0.9153 (ttmm) cc_final: 0.8789 (tppp) REVERT: AP 55 ILE cc_start: 0.8686 (mm) cc_final: 0.8272 (pt) REVERT: AP 59 ASN cc_start: 0.9291 (p0) cc_final: 0.9040 (t0) REVERT: AP 66 GLU cc_start: 0.9210 (mt-10) cc_final: 0.8482 (mp0) REVERT: AP 100 ARG cc_start: 0.7895 (mmp80) cc_final: 0.7625 (mmt90) REVERT: AQ 20 ARG cc_start: 0.7518 (ttt-90) cc_final: 0.7014 (ttp80) REVERT: AQ 47 ASP cc_start: 0.8959 (m-30) cc_final: 0.8583 (p0) REVERT: AQ 67 LEU cc_start: 0.9376 (mm) cc_final: 0.9068 (mm) REVERT: AQ 69 ILE cc_start: 0.8760 (OUTLIER) cc_final: 0.8085 (tp) REVERT: AQ 71 GLN cc_start: 0.8965 (OUTLIER) cc_final: 0.8529 (tt0) REVERT: AQ 72 GLU cc_start: 0.8637 (OUTLIER) cc_final: 0.8291 (mp0) REVERT: AQ 83 MET cc_start: 0.9553 (OUTLIER) cc_final: 0.8988 (tmm) REVERT: AQ 96 GLU cc_start: 0.9202 (mm-30) cc_final: 0.8989 (mm-30) REVERT: AR 15 GLN cc_start: 0.8900 (mp10) cc_final: 0.8650 (mp10) REVERT: AR 22 MET cc_start: 0.5000 (tpt) cc_final: 0.4677 (tpp) REVERT: AR 32 ARG cc_start: 0.9133 (tpt-90) cc_final: 0.8916 (tpt-90) REVERT: AR 48 LYS cc_start: 0.8070 (tmtt) cc_final: 0.7828 (tmtt) REVERT: AR 63 ASP cc_start: 0.7345 (t0) cc_final: 0.7001 (t70) REVERT: AR 72 GLU cc_start: 0.8757 (tp30) cc_final: 0.8065 (tm-30) REVERT: AR 73 MET cc_start: 0.9405 (OUTLIER) cc_final: 0.9148 (mmm) REVERT: AR 76 ASP cc_start: 0.8874 (m-30) cc_final: 0.7556 (m-30) REVERT: AR 100 ARG cc_start: 0.7830 (ttp-110) cc_final: 0.7614 (ttp-110) REVERT: AS 27 VAL cc_start: 0.9188 (t) cc_final: 0.8611 (p) REVERT: AS 50 LYS cc_start: 0.8906 (tptt) cc_final: 0.8546 (tttt) REVERT: AS 51 LEU cc_start: 0.9491 (tt) cc_final: 0.9060 (pp) REVERT: AT 47 TYR cc_start: 0.9105 (t80) cc_final: 0.8718 (t80) REVERT: AT 53 GLU cc_start: 0.8068 (mt-10) cc_final: 0.7185 (mt-10) REVERT: AT 61 GLN cc_start: 0.9437 (pp30) cc_final: 0.9179 (pp30) REVERT: AT 66 LYS cc_start: 0.8720 (tptp) cc_final: 0.8466 (tptm) REVERT: AT 70 ASP cc_start: 0.9305 (OUTLIER) cc_final: 0.8979 (m-30) REVERT: AU 38 PRO cc_start: 0.5993 (Cg_endo) cc_final: 0.5718 (Cg_exo) REVERT: AU 57 TYR cc_start: 0.9295 (t80) cc_final: 0.8934 (t80) REVERT: AU 77 GLN cc_start: 0.9466 (tp-100) cc_final: 0.8978 (tp40) REVERT: AV 69 LYS cc_start: 0.9313 (tttt) cc_final: 0.8837 (tttt) REVERT: AW 47 TYR cc_start: 0.8642 (t80) cc_final: 0.8288 (t80) REVERT: AW 58 ARG cc_start: 0.8631 (mmt-90) cc_final: 0.8016 (mmt-90) REVERT: AW 61 GLN cc_start: 0.9051 (OUTLIER) cc_final: 0.8667 (pp30) REVERT: AW 70 ASP cc_start: 0.9560 (m-30) cc_final: 0.9239 (m-30) REVERT: AY 43 LEU cc_start: 0.6708 (tt) cc_final: 0.4697 (tt) REVERT: AY 63 ASN cc_start: 0.8311 (t0) cc_final: 0.7903 (t0) REVERT: AY 79 PHE cc_start: 0.9169 (m-80) cc_final: 0.8631 (m-80) REVERT: AZ 8 TYR cc_start: 0.8579 (t80) cc_final: 0.8232 (t80) REVERT: AZ 63 ASN cc_start: 0.8914 (m-40) cc_final: 0.8569 (m-40) REVERT: AZ 66 LYS cc_start: 0.9214 (tppt) cc_final: 0.8951 (ptpt) REVERT: AZ 72 ASP cc_start: 0.9292 (p0) cc_final: 0.8752 (p0) REVERT: AZ 78 ASN cc_start: 0.8270 (m-40) cc_final: 0.7924 (m110) REVERT: AZ 79 PHE cc_start: 0.8137 (m-10) cc_final: 0.7840 (m-80) REVERT: B 62 MET cc_start: 0.9261 (tpp) cc_final: 0.8649 (tpp) REVERT: B 82 GLU cc_start: 0.9019 (tp30) cc_final: 0.8708 (tp30) REVERT: B 102 TYR cc_start: 0.9228 (m-80) cc_final: 0.8962 (m-10) REVERT: B 103 ASP cc_start: 0.9009 (p0) cc_final: 0.7963 (p0) REVERT: B 165 MET cc_start: 0.8904 (tpp) cc_final: 0.8208 (mtt) REVERT: BA 61 GLN cc_start: 0.8916 (pp30) cc_final: 0.8674 (pp30) REVERT: BA 79 PHE cc_start: 0.9166 (m-80) cc_final: 0.8764 (m-80) REVERT: BB 66 LYS cc_start: 0.7782 (mmtt) cc_final: 0.7570 (mmtt) REVERT: BB 75 ILE cc_start: 0.9453 (pt) cc_final: 0.9200 (pt) REVERT: BB 78 ASN cc_start: 0.9011 (t0) cc_final: 0.8776 (t0) REVERT: BD 59 ASN cc_start: 0.6558 (t0) cc_final: 0.5912 (m110) REVERT: C 39 ASP cc_start: 0.9081 (t0) cc_final: 0.8785 (t70) REVERT: C 40 ASP cc_start: 0.8848 (m-30) cc_final: 0.8615 (m-30) REVERT: C 62 MET cc_start: 0.8465 (OUTLIER) cc_final: 0.8114 (tmm) REVERT: C 102 TYR cc_start: 0.8463 (m-80) cc_final: 0.8165 (m-10) REVERT: C 108 ARG cc_start: 0.9059 (ptp90) cc_final: 0.8850 (ptp90) REVERT: C 157 ASP cc_start: 0.8256 (t0) cc_final: 0.7949 (t70) REVERT: C 168 LYS cc_start: 0.7410 (tmtt) cc_final: 0.7063 (tmtt) REVERT: D 40 ASP cc_start: 0.8245 (m-30) cc_final: 0.7773 (m-30) REVERT: D 41 SER cc_start: 0.8919 (p) cc_final: 0.8397 (p) REVERT: D 61 LYS cc_start: 0.9427 (tppt) cc_final: 0.9000 (tptp) REVERT: D 106 GLU cc_start: 0.9117 (mm-30) cc_final: 0.8891 (mm-30) REVERT: D 107 MET cc_start: 0.8719 (tpp) cc_final: 0.8507 (tpp) REVERT: D 158 MET cc_start: 0.9389 (tmm) cc_final: 0.8944 (tmm) REVERT: D 166 MET cc_start: 0.8617 (mtp) cc_final: 0.8377 (mmm) REVERT: D 168 LYS cc_start: 0.9266 (mttt) cc_final: 0.8855 (mmmt) REVERT: E 373 TYR cc_start: 0.8669 (t80) cc_final: 0.8414 (t80) REVERT: F 43 ARG cc_start: 0.9029 (mtp85) cc_final: 0.8723 (mtp-110) REVERT: F 49 MET cc_start: 0.9181 (tpp) cc_final: 0.8946 (mpp) REVERT: F 106 GLU cc_start: 0.7274 (mp0) cc_final: 0.6811 (mp0) REVERT: F 107 MET cc_start: 0.8739 (tmm) cc_final: 0.7842 (tmm) REVERT: F 136 TYR cc_start: 0.9226 (m-80) cc_final: 0.8958 (m-80) REVERT: F 158 MET cc_start: 0.9371 (tmm) cc_final: 0.9049 (tmm) REVERT: F 164 THR cc_start: 0.9140 (m) cc_final: 0.8739 (t) REVERT: G 62 MET cc_start: 0.9053 (tpp) cc_final: 0.8384 (tpt) REVERT: G 82 GLU cc_start: 0.9115 (tp30) cc_final: 0.8724 (mm-30) REVERT: G 107 MET cc_start: 0.9166 (tpp) cc_final: 0.8957 (tpp) REVERT: G 115 ARG cc_start: 0.8923 (ptm160) cc_final: 0.8644 (ptm-80) REVERT: G 167 ASP cc_start: 0.8453 (OUTLIER) cc_final: 0.8163 (t0) REVERT: H 38 LYS cc_start: 0.8670 (mtpt) cc_final: 0.8325 (ptpt) REVERT: H 62 MET cc_start: 0.8553 (tpp) cc_final: 0.8241 (tpp) REVERT: H 76 ASP cc_start: 0.8717 (t0) cc_final: 0.8445 (t0) REVERT: H 102 TYR cc_start: 0.9074 (m-80) cc_final: 0.8615 (m-10) REVERT: H 106 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8488 (mt-10) REVERT: H 167 ASP cc_start: 0.8420 (p0) cc_final: 0.7796 (t70) REVERT: I 49 MET cc_start: 0.8309 (mtm) cc_final: 0.7430 (mtm) REVERT: I 62 MET cc_start: 0.9168 (tpp) cc_final: 0.7941 (tpp) REVERT: I 65 ARG cc_start: 0.9011 (mtt-85) cc_final: 0.8357 (mtt90) REVERT: I 86 LEU cc_start: 0.9238 (mt) cc_final: 0.8951 (tp) REVERT: I 103 ASP cc_start: 0.8131 (p0) cc_final: 0.4848 (p0) REVERT: I 107 MET cc_start: 0.9417 (tpp) cc_final: 0.9101 (tpt) REVERT: I 134 LYS cc_start: 0.9425 (pptt) cc_final: 0.9023 (ptpp) REVERT: J 47 ASP cc_start: 0.9348 (m-30) cc_final: 0.9092 (m-30) REVERT: J 55 GLU cc_start: 0.8921 (mp0) cc_final: 0.8513 (mm-30) REVERT: J 103 ASP cc_start: 0.8013 (p0) cc_final: 0.6104 (p0) REVERT: J 158 MET cc_start: 0.9152 (tmm) cc_final: 0.8689 (tmm) REVERT: J 164 THR cc_start: 0.9554 (m) cc_final: 0.9304 (p) REVERT: J 165 MET cc_start: 0.9270 (mtp) cc_final: 0.8461 (ttm) REVERT: J 166 MET cc_start: 0.9233 (mmm) cc_final: 0.8936 (tpt) REVERT: J 167 ASP cc_start: 0.8713 (p0) cc_final: 0.8500 (p0) REVERT: K 40 ASP cc_start: 0.7105 (t70) cc_final: 0.6671 (t0) REVERT: K 100 TYR cc_start: 0.9026 (m-10) cc_final: 0.8822 (m-10) REVERT: K 165 MET cc_start: 0.9281 (mmt) cc_final: 0.9005 (mmm) REVERT: L 62 MET cc_start: 0.8904 (ttp) cc_final: 0.8553 (ttm) REVERT: L 76 ASP cc_start: 0.8856 (t0) cc_final: 0.8602 (t0) REVERT: L 86 LEU cc_start: 0.9470 (tp) cc_final: 0.9242 (tt) REVERT: L 106 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7189 (mt-10) REVERT: M 40 ASP cc_start: 0.8178 (m-30) cc_final: 0.7943 (t0) REVERT: M 61 LYS cc_start: 0.8627 (tppp) cc_final: 0.8187 (tppt) REVERT: M 76 ASP cc_start: 0.8945 (t0) cc_final: 0.8591 (t0) REVERT: M 155 TYR cc_start: 0.8952 (t80) cc_final: 0.8546 (t80) REVERT: M 158 MET cc_start: 0.9027 (tmm) cc_final: 0.8696 (tmm) REVERT: M 165 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.8532 (mtp) REVERT: N 38 LYS cc_start: 0.8715 (mtmt) cc_final: 0.8178 (ptpt) REVERT: N 67 LYS cc_start: 0.8453 (mttm) cc_final: 0.7836 (mmtp) REVERT: N 76 ASP cc_start: 0.8700 (t0) cc_final: 0.8472 (t0) REVERT: N 106 GLU cc_start: 0.8450 (mt-10) cc_final: 0.7880 (mt-10) REVERT: N 107 MET cc_start: 0.8907 (tpp) cc_final: 0.8535 (tpp) REVERT: N 155 TYR cc_start: 0.8524 (t80) cc_final: 0.8315 (t80) REVERT: N 165 MET cc_start: 0.8756 (tpp) cc_final: 0.8302 (ttm) REVERT: O 38 LYS cc_start: 0.8548 (mtmm) cc_final: 0.8243 (mtpt) REVERT: O 106 GLU cc_start: 0.8400 (mp0) cc_final: 0.7877 (pm20) REVERT: P 40 ASP cc_start: 0.7414 (t0) cc_final: 0.6771 (t0) REVERT: P 49 MET cc_start: 0.8410 (mtm) cc_final: 0.8166 (mtm) REVERT: P 55 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7646 (mt-10) REVERT: P 62 MET cc_start: 0.8472 (tpp) cc_final: 0.7688 (tpp) REVERT: P 65 ARG cc_start: 0.8735 (ttm-80) cc_final: 0.8476 (mtm180) REVERT: P 76 ASP cc_start: 0.8819 (t0) cc_final: 0.8298 (t0) REVERT: P 80 LEU cc_start: 0.9258 (tp) cc_final: 0.9039 (tp) REVERT: P 93 TYR cc_start: 0.8542 (t80) cc_final: 0.8295 (t80) REVERT: P 107 MET cc_start: 0.8813 (mmm) cc_final: 0.8465 (tpp) REVERT: P 121 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8568 (pt0) REVERT: P 127 LYS cc_start: 0.9257 (tppp) cc_final: 0.8961 (tppt) REVERT: P 143 ARG cc_start: 0.9123 (pmt-80) cc_final: 0.8711 (pmt-80) REVERT: P 144 LYS cc_start: 0.9408 (mmmm) cc_final: 0.9144 (mmtm) REVERT: Q 61 LYS cc_start: 0.9293 (tppp) cc_final: 0.8969 (tptp) REVERT: Q 62 MET cc_start: 0.8952 (tpp) cc_final: 0.8694 (tpt) REVERT: Q 76 ASP cc_start: 0.9032 (m-30) cc_final: 0.8699 (t0) REVERT: Q 107 MET cc_start: 0.8948 (tpp) cc_final: 0.8744 (tpp) REVERT: Q 155 TYR cc_start: 0.8733 (t80) cc_final: 0.8498 (t80) REVERT: Q 165 MET cc_start: 0.8625 (mtt) cc_final: 0.8283 (mpp) REVERT: S 378 TYR cc_start: 0.8808 (p90) cc_final: 0.7650 (p90) REVERT: T 371 PHE cc_start: 0.8541 (m-80) cc_final: 0.8053 (m-80) REVERT: T 380 LYS cc_start: 0.8320 (tppt) cc_final: 0.8080 (tppt) REVERT: T 381 MET cc_start: 0.8438 (tmm) cc_final: 0.7820 (tmm) REVERT: V 376 GLU cc_start: 0.8251 (mp0) cc_final: 0.7950 (mp0) REVERT: W 371 PHE cc_start: 0.7604 (m-80) cc_final: 0.6766 (m-80) REVERT: Y 380 LYS cc_start: 0.9129 (mmmt) cc_final: 0.8889 (mmmt) REVERT: Z 371 PHE cc_start: 0.8564 (m-10) cc_final: 0.8202 (m-10) REVERT: a 372 GLN cc_start: 0.8494 (tt0) cc_final: 0.7851 (tm-30) REVERT: b 369 ARG cc_start: 0.8131 (mmt90) cc_final: 0.7433 (mmm-85) REVERT: b 379 ILE cc_start: 0.9444 (mm) cc_final: 0.8986 (mm) REVERT: b 387 TYR cc_start: 0.9274 (t80) cc_final: 0.8993 (t80) REVERT: e 387 TYR cc_start: 0.8676 (t80) cc_final: 0.7869 (t80) REVERT: f 365 TRP cc_start: 0.8473 (p-90) cc_final: 0.7891 (p-90) REVERT: g 366 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8016 (pp) REVERT: g 369 ARG cc_start: 0.8108 (mmt90) cc_final: 0.7710 (mmm-85) REVERT: h 381 MET cc_start: 0.7934 (mmp) cc_final: 0.7556 (mmp) REVERT: i 381 MET cc_start: 0.6996 (mmm) cc_final: 0.6682 (mmm) REVERT: j 366 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8501 (pp) REVERT: j 381 MET cc_start: 0.9204 (ttm) cc_final: 0.8852 (mmm) REVERT: k 376 GLU cc_start: 0.8579 (tp30) cc_final: 0.8243 (tp30) REVERT: m 366 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8744 (pp) outliers start: 139 outliers final: 85 residues processed: 1446 average time/residue: 0.2639 time to fit residues: 622.4412 Evaluate side-chains 1407 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 1305 time to evaluate : 1.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 84 ASP Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 1 residue 186 MET Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 36 MET Chi-restraints excluded: chain 3 residue 50 MET Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 42 LEU Chi-restraints excluded: chain 7 residue 62 LEU Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 69 GLU Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AO residue 29 LEU Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 87 LEU Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 19 ILE Chi-restraints excluded: chain AQ residue 57 ASP Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AQ residue 71 GLN Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AQ residue 83 MET Chi-restraints excluded: chain AR residue 29 LEU Chi-restraints excluded: chain AR residue 73 MET Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AW residue 61 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 55 ASN Chi-restraints excluded: chain BA residue 77 GLN Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 62 MET Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain E residue 379 ILE Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 166 MET Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 166 MET Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 165 MET Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 61 LYS Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain g residue 370 SER Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain k residue 367 LYS Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 273 optimal weight: 5.9990 chunk 518 optimal weight: 0.0570 chunk 150 optimal weight: 1.9990 chunk 114 optimal weight: 3.9990 chunk 234 optimal weight: 8.9990 chunk 34 optimal weight: 0.6980 chunk 335 optimal weight: 3.9990 chunk 439 optimal weight: 0.2980 chunk 323 optimal weight: 4.9990 chunk 365 optimal weight: 5.9990 chunk 243 optimal weight: 3.9990 overall best weight: 1.4102 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 218 GLN ** 5 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 53 ASN ** AR 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 22 ASN ** AX 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 87 GLN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 372 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3528 r_free = 0.3528 target = 0.096524 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.071323 restraints weight = 217173.986| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.3114 r_free = 0.3114 target = 0.073888 restraints weight = 98963.280| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3142 r_free = 0.3142 target = 0.075290 restraints weight = 61117.285| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.076733 restraints weight = 45091.018| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.3181 r_free = 0.3181 target = 0.077570 restraints weight = 36951.858| |-----------------------------------------------------------------------------| r_work (final): 0.3165 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3164 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3164 r_free = 0.3164 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3164 r_free = 0.3164 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3164 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8210 moved from start: 0.4898 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.072 46516 Z= 0.140 Angle : 0.701 11.691 62997 Z= 0.351 Chirality : 0.045 0.222 6948 Planarity : 0.004 0.059 7985 Dihedral : 5.265 75.000 6220 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 10.76 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.07 % Favored : 95.91 % Rotamer: Outliers : 3.21 % Allowed : 23.53 % Favored : 73.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.88 (0.11), residues: 5563 helix: 0.09 (0.10), residues: 3025 sheet: 0.15 (0.19), residues: 592 loop : -1.81 (0.13), residues: 1946 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG C 43 TYR 0.028 0.002 TYR 7 74 PHE 0.025 0.001 PHE 8 49 TRP 0.031 0.001 TRP i 365 HIS 0.007 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00324 (46515) covalent geometry : angle 0.70092 (62995) SS BOND : bond 0.00518 ( 1) SS BOND : angle 0.88927 ( 2) hydrogen bonds : bond 0.03688 ( 2125) hydrogen bonds : angle 4.46126 ( 6147) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1487 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 156 poor density : 1331 time to evaluate : 1.500 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 29 LYS cc_start: 0.9423 (tttt) cc_final: 0.9135 (ttmm) REVERT: 0 38 ARG cc_start: 0.8349 (OUTLIER) cc_final: 0.7135 (ttm-80) REVERT: 0 116 GLU cc_start: 0.8406 (mm-30) cc_final: 0.8112 (mm-30) REVERT: 0 156 LYS cc_start: 0.9247 (ttmt) cc_final: 0.8918 (tppt) REVERT: 0 160 LYS cc_start: 0.9387 (ptpp) cc_final: 0.9092 (ptpp) REVERT: 0 186 MET cc_start: 0.8548 (tpp) cc_final: 0.8074 (tpt) REVERT: 0 206 ASP cc_start: 0.9077 (t0) cc_final: 0.8820 (t0) REVERT: 0 218 GLN cc_start: 0.9177 (tm-30) cc_final: 0.8810 (tm-30) REVERT: 1 19 PHE cc_start: 0.8098 (m-10) cc_final: 0.7639 (m-10) REVERT: 1 50 MET cc_start: 0.9009 (ttt) cc_final: 0.8571 (tmm) REVERT: 1 85 ILE cc_start: 0.8271 (OUTLIER) cc_final: 0.7930 (tt) REVERT: 1 97 ASP cc_start: 0.9740 (t0) cc_final: 0.9357 (m-30) REVERT: 1 165 LEU cc_start: 0.9455 (mm) cc_final: 0.9203 (mm) REVERT: 1 166 TYR cc_start: 0.8790 (t80) cc_final: 0.7727 (m-80) REVERT: 1 185 MET cc_start: 0.8252 (mmm) cc_final: 0.7989 (mmm) REVERT: 2 29 LYS cc_start: 0.9432 (ttmm) cc_final: 0.9121 (tttp) REVERT: 2 45 GLN cc_start: 0.9022 (pt0) cc_final: 0.7833 (tp-100) REVERT: 2 76 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8265 (mm-30) REVERT: 2 105 LYS cc_start: 0.9190 (ttmm) cc_final: 0.8935 (ptmm) REVERT: 2 109 ARG cc_start: 0.8060 (tpt170) cc_final: 0.7499 (tpm170) REVERT: 2 113 GLN cc_start: 0.9013 (tt0) cc_final: 0.8515 (mm110) REVERT: 2 166 TYR cc_start: 0.9362 (OUTLIER) cc_final: 0.8742 (t80) REVERT: 2 206 ASP cc_start: 0.8919 (t0) cc_final: 0.8671 (t0) REVERT: 3 68 MET cc_start: 0.8531 (ppp) cc_final: 0.8187 (ppp) REVERT: 3 107 SER cc_start: 0.8087 (t) cc_final: 0.7677 (p) REVERT: 3 154 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8753 (mm-30) REVERT: 3 156 LYS cc_start: 0.9667 (tmtt) cc_final: 0.9450 (ptmm) REVERT: 3 173 ASP cc_start: 0.9220 (t70) cc_final: 0.8761 (t0) REVERT: 3 186 MET cc_start: 0.8207 (ppp) cc_final: 0.7863 (ppp) REVERT: 3 188 MET cc_start: 0.8872 (tpt) cc_final: 0.8650 (tpp) REVERT: 3 206 ASP cc_start: 0.8726 (t0) cc_final: 0.8012 (t0) REVERT: 3 211 LEU cc_start: 0.9534 (OUTLIER) cc_final: 0.9231 (pt) REVERT: 3 215 LEU cc_start: 0.9560 (mt) cc_final: 0.9290 (mt) REVERT: 3 220 MET cc_start: 0.7869 (tpp) cc_final: 0.7307 (tpp) REVERT: 4 17 LEU cc_start: 0.9452 (tt) cc_final: 0.8844 (mt) REVERT: 4 26 CYS cc_start: 0.9349 (p) cc_final: 0.8515 (p) REVERT: 4 45 GLN cc_start: 0.7927 (tt0) cc_final: 0.7349 (tt0) REVERT: 4 50 MET cc_start: 0.9286 (tmm) cc_final: 0.9036 (tmm) REVERT: 4 64 MET cc_start: 0.9161 (mmt) cc_final: 0.8683 (mmm) REVERT: 4 68 MET cc_start: 0.9333 (ptp) cc_final: 0.9031 (pmm) REVERT: 4 97 ASP cc_start: 0.8904 (m-30) cc_final: 0.8616 (m-30) REVERT: 4 178 SER cc_start: 0.9500 (t) cc_final: 0.9231 (p) REVERT: 4 187 MET cc_start: 0.8617 (tpp) cc_final: 0.8024 (tpp) REVERT: 4 188 MET cc_start: 0.8448 (tpp) cc_final: 0.8205 (tpp) REVERT: 4 201 LEU cc_start: 0.9423 (tp) cc_final: 0.9192 (tp) REVERT: 5 95 MET cc_start: 0.9007 (tpp) cc_final: 0.8524 (tpp) REVERT: 5 131 MET cc_start: 0.8609 (ttm) cc_final: 0.8174 (ttm) REVERT: 5 146 MET cc_start: 0.9226 (tmm) cc_final: 0.8778 (ppp) REVERT: 5 160 MET cc_start: 0.9391 (mpp) cc_final: 0.9044 (mpp) REVERT: 6 14 LEU cc_start: 0.9369 (mt) cc_final: 0.8982 (mt) REVERT: 6 67 TYR cc_start: 0.6695 (m-80) cc_final: 0.6198 (m-10) REVERT: 7 49 PHE cc_start: 0.8269 (m-80) cc_final: 0.7849 (m-80) REVERT: 8 19 SER cc_start: 0.8899 (m) cc_final: 0.8624 (p) REVERT: 8 72 LEU cc_start: 0.9672 (mm) cc_final: 0.9223 (mm) REVERT: 8 76 ARG cc_start: 0.9272 (mtm180) cc_final: 0.8560 (mtt90) REVERT: 8 77 GLN cc_start: 0.9053 (tp40) cc_final: 0.8431 (tm-30) REVERT: 8 81 LEU cc_start: 0.8863 (tp) cc_final: 0.8399 (tp) REVERT: 9 10 LYS cc_start: 0.9583 (mmmm) cc_final: 0.9127 (mmmm) REVERT: 9 12 LEU cc_start: 0.9536 (mt) cc_final: 0.8708 (tt) REVERT: 9 52 LYS cc_start: 0.9337 (ttmm) cc_final: 0.8654 (ttpt) REVERT: 9 61 PHE cc_start: 0.9270 (t80) cc_final: 0.8880 (t80) REVERT: A 38 LYS cc_start: 0.8738 (mtmt) cc_final: 0.8070 (pttt) REVERT: A 87 GLN cc_start: 0.8759 (mt0) cc_final: 0.8406 (mt0) REVERT: A 103 ASP cc_start: 0.8067 (OUTLIER) cc_final: 0.7298 (p0) REVERT: A 106 GLU cc_start: 0.8661 (mt-10) cc_final: 0.7997 (mt-10) REVERT: A 107 MET cc_start: 0.9178 (tpt) cc_final: 0.8639 (tpt) REVERT: A 127 LYS cc_start: 0.9196 (mtmm) cc_final: 0.8821 (mtmm) REVERT: A 155 TYR cc_start: 0.9189 (t80) cc_final: 0.8793 (t80) REVERT: A 158 MET cc_start: 0.9337 (tmm) cc_final: 0.8792 (tmm) REVERT: A 165 MET cc_start: 0.9269 (mmm) cc_final: 0.8672 (ttm) REVERT: AN 47 ASP cc_start: 0.9275 (m-30) cc_final: 0.9056 (m-30) REVERT: AN 66 GLU cc_start: 0.8140 (tp30) cc_final: 0.7911 (tp30) REVERT: AN 87 LEU cc_start: 0.9321 (mt) cc_final: 0.8832 (mt) REVERT: AO 22 MET cc_start: 0.8375 (mmp) cc_final: 0.7855 (tpt) REVERT: AO 23 GLU cc_start: 0.8219 (pm20) cc_final: 0.7965 (pm20) REVERT: AO 49 GLN cc_start: 0.9178 (tp-100) cc_final: 0.8956 (tp-100) REVERT: AO 69 ILE cc_start: 0.9178 (tp) cc_final: 0.8813 (tp) REVERT: AO 72 GLU cc_start: 0.9362 (pp20) cc_final: 0.9070 (pp20) REVERT: AO 83 MET cc_start: 0.9355 (tpp) cc_final: 0.8962 (tpt) REVERT: AO 99 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8028 (mm) REVERT: AP 26 ILE cc_start: 0.8574 (pt) cc_final: 0.7998 (mt) REVERT: AP 31 ASP cc_start: 0.8557 (t0) cc_final: 0.8017 (t0) REVERT: AP 35 GLN cc_start: 0.9397 (mp10) cc_final: 0.9149 (pm20) REVERT: AP 48 LYS cc_start: 0.9197 (ttmm) cc_final: 0.8858 (tppp) REVERT: AP 55 ILE cc_start: 0.8641 (mm) cc_final: 0.8236 (pt) REVERT: AP 59 ASN cc_start: 0.9231 (p0) cc_final: 0.8983 (t0) REVERT: AP 66 GLU cc_start: 0.9100 (mt-10) cc_final: 0.8427 (mp0) REVERT: AQ 47 ASP cc_start: 0.8971 (m-30) cc_final: 0.8598 (p0) REVERT: AQ 59 ASN cc_start: 0.9414 (t0) cc_final: 0.9212 (t0) REVERT: AQ 67 LEU cc_start: 0.9378 (OUTLIER) cc_final: 0.9076 (mm) REVERT: AQ 69 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.7882 (tp) REVERT: AQ 72 GLU cc_start: 0.8442 (OUTLIER) cc_final: 0.8151 (mp0) REVERT: AQ 83 MET cc_start: 0.9557 (OUTLIER) cc_final: 0.9065 (tmm) REVERT: AQ 96 GLU cc_start: 0.9253 (mm-30) cc_final: 0.9027 (mm-30) REVERT: AR 48 LYS cc_start: 0.7859 (tmtt) cc_final: 0.7646 (tmtt) REVERT: AR 63 ASP cc_start: 0.7350 (t0) cc_final: 0.7015 (t70) REVERT: AR 71 GLN cc_start: 0.9303 (tm-30) cc_final: 0.8958 (tm-30) REVERT: AR 72 GLU cc_start: 0.8830 (tp30) cc_final: 0.8254 (tm-30) REVERT: AR 73 MET cc_start: 0.9400 (OUTLIER) cc_final: 0.9140 (mmm) REVERT: AR 76 ASP cc_start: 0.8870 (m-30) cc_final: 0.7571 (m-30) REVERT: AR 87 LEU cc_start: 0.9342 (mm) cc_final: 0.9007 (pp) REVERT: AS 27 VAL cc_start: 0.9176 (t) cc_final: 0.8655 (p) REVERT: AS 50 LYS cc_start: 0.8964 (tptt) cc_final: 0.8569 (tttt) REVERT: AS 51 LEU cc_start: 0.9490 (tt) cc_final: 0.9059 (pp) REVERT: AT 47 TYR cc_start: 0.9127 (t80) cc_final: 0.8747 (t80) REVERT: AT 66 LYS cc_start: 0.8698 (tptp) cc_final: 0.8461 (tptm) REVERT: AT 70 ASP cc_start: 0.9307 (OUTLIER) cc_final: 0.8999 (m-30) REVERT: AT 72 ASP cc_start: 0.9063 (m-30) cc_final: 0.8336 (p0) REVERT: AU 38 PRO cc_start: 0.5998 (Cg_endo) cc_final: 0.5712 (Cg_exo) REVERT: AU 58 ARG cc_start: 0.8831 (mmt180) cc_final: 0.8495 (mmt180) REVERT: AU 77 GLN cc_start: 0.9408 (tp-100) cc_final: 0.8936 (tp40) REVERT: AV 69 LYS cc_start: 0.9304 (tttt) cc_final: 0.8807 (tttt) REVERT: AW 47 TYR cc_start: 0.8632 (t80) cc_final: 0.8289 (t80) REVERT: AW 58 ARG cc_start: 0.8555 (mmt-90) cc_final: 0.7906 (mmt180) REVERT: AW 61 GLN cc_start: 0.9064 (OUTLIER) cc_final: 0.8670 (pp30) REVERT: AW 70 ASP cc_start: 0.9587 (m-30) cc_final: 0.9235 (m-30) REVERT: AY 63 ASN cc_start: 0.8319 (t0) cc_final: 0.8015 (t0) REVERT: AY 79 PHE cc_start: 0.9179 (m-80) cc_final: 0.8776 (m-80) REVERT: AZ 8 TYR cc_start: 0.8614 (t80) cc_final: 0.8207 (t80) REVERT: AZ 63 ASN cc_start: 0.8864 (m-40) cc_final: 0.8490 (m-40) REVERT: AZ 66 LYS cc_start: 0.9224 (tppt) cc_final: 0.8973 (ptpt) REVERT: AZ 76 ILE cc_start: 0.9441 (mt) cc_final: 0.8773 (mm) REVERT: AZ 78 ASN cc_start: 0.8384 (m-40) cc_final: 0.8070 (m-40) REVERT: AZ 79 PHE cc_start: 0.8133 (m-10) cc_final: 0.7818 (m-80) REVERT: B 62 MET cc_start: 0.9225 (tpp) cc_final: 0.8741 (tpp) REVERT: B 102 TYR cc_start: 0.9227 (m-80) cc_final: 0.9015 (m-10) REVERT: B 103 ASP cc_start: 0.9153 (p0) cc_final: 0.8158 (p0) REVERT: B 115 ARG cc_start: 0.8776 (mtp-110) cc_final: 0.8319 (ttm110) REVERT: B 165 MET cc_start: 0.8965 (tpp) cc_final: 0.8272 (mtt) REVERT: BA 76 ILE cc_start: 0.9141 (tp) cc_final: 0.8899 (tt) REVERT: BA 79 PHE cc_start: 0.9023 (m-80) cc_final: 0.7812 (m-80) REVERT: BB 75 ILE cc_start: 0.9453 (pt) cc_final: 0.9158 (pt) REVERT: BD 59 ASN cc_start: 0.6584 (t0) cc_final: 0.5931 (m110) REVERT: C 39 ASP cc_start: 0.9042 (t0) cc_final: 0.8751 (t0) REVERT: C 40 ASP cc_start: 0.8924 (m-30) cc_final: 0.8678 (m-30) REVERT: C 62 MET cc_start: 0.8577 (OUTLIER) cc_final: 0.8359 (tmm) REVERT: C 102 TYR cc_start: 0.8688 (m-80) cc_final: 0.8066 (m-10) REVERT: C 108 ARG cc_start: 0.8985 (ptp90) cc_final: 0.8778 (ptp90) REVERT: C 165 MET cc_start: 0.8921 (mmm) cc_final: 0.8675 (tpt) REVERT: C 168 LYS cc_start: 0.7306 (tmtt) cc_final: 0.7013 (tmtt) REVERT: D 40 ASP cc_start: 0.8382 (m-30) cc_final: 0.7914 (m-30) REVERT: D 41 SER cc_start: 0.8955 (p) cc_final: 0.8468 (p) REVERT: D 61 LYS cc_start: 0.9467 (tppt) cc_final: 0.9032 (tptp) REVERT: D 107 MET cc_start: 0.8763 (tpp) cc_final: 0.8442 (tpp) REVERT: D 158 MET cc_start: 0.9432 (tmm) cc_final: 0.9071 (tmm) REVERT: D 168 LYS cc_start: 0.9380 (mttt) cc_final: 0.8920 (mmmt) REVERT: E 373 TYR cc_start: 0.8617 (t80) cc_final: 0.8358 (t80) REVERT: F 43 ARG cc_start: 0.9072 (mtp85) cc_final: 0.8729 (mtp-110) REVERT: F 62 MET cc_start: 0.8764 (tmm) cc_final: 0.8421 (tmm) REVERT: F 107 MET cc_start: 0.8867 (tmm) cc_final: 0.7885 (tmm) REVERT: F 155 TYR cc_start: 0.9254 (t80) cc_final: 0.9046 (t80) REVERT: F 158 MET cc_start: 0.9413 (tmm) cc_final: 0.9096 (tmm) REVERT: F 164 THR cc_start: 0.9126 (m) cc_final: 0.8746 (t) REVERT: G 62 MET cc_start: 0.9036 (tpp) cc_final: 0.8393 (tpt) REVERT: G 82 GLU cc_start: 0.9152 (tp30) cc_final: 0.8769 (mm-30) REVERT: G 107 MET cc_start: 0.9249 (tpp) cc_final: 0.9030 (tpp) REVERT: G 115 ARG cc_start: 0.8889 (ptm160) cc_final: 0.8620 (ptm-80) REVERT: G 167 ASP cc_start: 0.8437 (OUTLIER) cc_final: 0.8118 (t0) REVERT: H 62 MET cc_start: 0.8579 (tpp) cc_final: 0.8279 (tpp) REVERT: H 87 GLN cc_start: 0.8394 (mt0) cc_final: 0.8152 (mt0) REVERT: H 167 ASP cc_start: 0.8477 (p0) cc_final: 0.7480 (t0) REVERT: I 39 ASP cc_start: 0.9091 (OUTLIER) cc_final: 0.8532 (t0) REVERT: I 49 MET cc_start: 0.8361 (mtm) cc_final: 0.7529 (mtm) REVERT: I 86 LEU cc_start: 0.9213 (mt) cc_final: 0.8885 (tp) REVERT: I 134 LYS cc_start: 0.9428 (pptt) cc_final: 0.9005 (ptpp) REVERT: I 158 MET cc_start: 0.8965 (tmm) cc_final: 0.8733 (tmm) REVERT: I 166 MET cc_start: 0.9127 (tpp) cc_final: 0.8618 (tpp) REVERT: J 47 ASP cc_start: 0.9370 (m-30) cc_final: 0.9038 (m-30) REVERT: J 82 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8816 (mm-30) REVERT: J 158 MET cc_start: 0.9260 (tmm) cc_final: 0.8853 (tmm) REVERT: J 165 MET cc_start: 0.9266 (mtp) cc_final: 0.8373 (ttm) REVERT: J 166 MET cc_start: 0.9222 (mmm) cc_final: 0.8929 (tpt) REVERT: K 93 TYR cc_start: 0.9134 (t80) cc_final: 0.8712 (t80) REVERT: K 106 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7681 (pt0) REVERT: K 165 MET cc_start: 0.9261 (mmt) cc_final: 0.9012 (mmm) REVERT: L 62 MET cc_start: 0.8976 (ttp) cc_final: 0.8587 (ttm) REVERT: L 76 ASP cc_start: 0.8895 (t0) cc_final: 0.8589 (t0) REVERT: L 86 LEU cc_start: 0.9510 (tp) cc_final: 0.9195 (tt) REVERT: L 106 GLU cc_start: 0.7836 (mt-10) cc_final: 0.7255 (mt-10) REVERT: L 158 MET cc_start: 0.9303 (tmm) cc_final: 0.9077 (ppp) REVERT: M 40 ASP cc_start: 0.8429 (m-30) cc_final: 0.8114 (t0) REVERT: M 61 LYS cc_start: 0.8747 (tppp) cc_final: 0.8370 (tppt) REVERT: M 76 ASP cc_start: 0.8972 (t0) cc_final: 0.8580 (t0) REVERT: M 155 TYR cc_start: 0.8985 (t80) cc_final: 0.8556 (t80) REVERT: M 158 MET cc_start: 0.9056 (tmm) cc_final: 0.8704 (tmm) REVERT: M 165 MET cc_start: 0.8853 (OUTLIER) cc_final: 0.8476 (mmm) REVERT: N 38 LYS cc_start: 0.8642 (mtmt) cc_final: 0.8010 (ptpt) REVERT: N 61 LYS cc_start: 0.8671 (tppt) cc_final: 0.8421 (tptp) REVERT: N 106 GLU cc_start: 0.8489 (mt-10) cc_final: 0.7758 (mt-10) REVERT: N 107 MET cc_start: 0.9126 (tpp) cc_final: 0.8784 (tpp) REVERT: N 155 TYR cc_start: 0.8748 (t80) cc_final: 0.8524 (t80) REVERT: N 165 MET cc_start: 0.8967 (tpp) cc_final: 0.8295 (ttm) REVERT: O 38 LYS cc_start: 0.8605 (mtmm) cc_final: 0.8270 (mtpt) REVERT: O 106 GLU cc_start: 0.8386 (mp0) cc_final: 0.7863 (pm20) REVERT: O 115 ARG cc_start: 0.7618 (mmt180) cc_final: 0.7371 (mmt180) REVERT: P 40 ASP cc_start: 0.6987 (t0) cc_final: 0.6503 (t0) REVERT: P 47 ASP cc_start: 0.9062 (m-30) cc_final: 0.8716 (m-30) REVERT: P 49 MET cc_start: 0.8555 (mtm) cc_final: 0.8333 (mtm) REVERT: P 55 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7634 (mt-10) REVERT: P 62 MET cc_start: 0.8481 (tpp) cc_final: 0.8140 (tpp) REVERT: P 65 ARG cc_start: 0.8750 (ttm-80) cc_final: 0.8454 (mtt180) REVERT: P 76 ASP cc_start: 0.8838 (t0) cc_final: 0.8319 (t0) REVERT: P 93 TYR cc_start: 0.8497 (t80) cc_final: 0.8205 (t80) REVERT: P 107 MET cc_start: 0.8874 (mmm) cc_final: 0.8489 (tpp) REVERT: P 121 GLU cc_start: 0.8893 (mt-10) cc_final: 0.8613 (pt0) REVERT: P 127 LYS cc_start: 0.9280 (tppp) cc_final: 0.8979 (tppt) REVERT: P 143 ARG cc_start: 0.9134 (pmt-80) cc_final: 0.8885 (pmt-80) REVERT: Q 61 LYS cc_start: 0.9251 (tppp) cc_final: 0.8942 (tptp) REVERT: Q 62 MET cc_start: 0.8995 (tpp) cc_final: 0.8763 (tpt) REVERT: Q 76 ASP cc_start: 0.9048 (m-30) cc_final: 0.8701 (t0) REVERT: Q 155 TYR cc_start: 0.8825 (t80) cc_final: 0.8464 (t80) REVERT: Q 165 MET cc_start: 0.8631 (mtt) cc_final: 0.8397 (mpp) REVERT: R 367 LYS cc_start: 0.7998 (tppp) cc_final: 0.7301 (mmtt) REVERT: T 371 PHE cc_start: 0.8514 (m-80) cc_final: 0.8019 (m-80) REVERT: T 380 LYS cc_start: 0.8326 (tppt) cc_final: 0.8055 (tppt) REVERT: T 381 MET cc_start: 0.8440 (tmm) cc_final: 0.7922 (tmm) REVERT: U 369 ARG cc_start: 0.8687 (mmt90) cc_final: 0.7346 (mmt90) REVERT: U 376 GLU cc_start: 0.8251 (mm-30) cc_final: 0.8020 (mm-30) REVERT: V 376 GLU cc_start: 0.8301 (mp0) cc_final: 0.7935 (mp0) REVERT: V 381 MET cc_start: 0.8305 (mmm) cc_final: 0.8037 (mmm) REVERT: W 371 PHE cc_start: 0.7864 (m-80) cc_final: 0.7602 (m-80) REVERT: Y 380 LYS cc_start: 0.9141 (mmmt) cc_final: 0.8894 (mmmt) REVERT: Z 381 MET cc_start: 0.9071 (OUTLIER) cc_final: 0.8619 (tpp) REVERT: a 372 GLN cc_start: 0.8553 (tt0) cc_final: 0.7853 (tm-30) REVERT: b 369 ARG cc_start: 0.8204 (mmt90) cc_final: 0.7522 (mmm-85) REVERT: b 379 ILE cc_start: 0.9457 (mm) cc_final: 0.9169 (mm) REVERT: e 387 TYR cc_start: 0.8780 (t80) cc_final: 0.7571 (t80) REVERT: f 365 TRP cc_start: 0.8541 (p-90) cc_final: 0.7963 (p-90) REVERT: g 366 LEU cc_start: 0.8696 (OUTLIER) cc_final: 0.8146 (pp) REVERT: g 369 ARG cc_start: 0.8170 (mmt90) cc_final: 0.7820 (mmm-85) REVERT: g 381 MET cc_start: 0.9115 (mmp) cc_final: 0.8794 (mmm) REVERT: h 369 ARG cc_start: 0.8465 (mmm-85) cc_final: 0.8057 (mmm-85) REVERT: i 381 MET cc_start: 0.7022 (mmm) cc_final: 0.6706 (mmm) REVERT: j 366 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8554 (pp) REVERT: j 381 MET cc_start: 0.9194 (ttm) cc_final: 0.8869 (mmm) REVERT: k 376 GLU cc_start: 0.8613 (tp30) cc_final: 0.8321 (tp30) REVERT: m 366 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8815 (pp) outliers start: 156 outliers final: 102 residues processed: 1403 average time/residue: 0.2399 time to fit residues: 552.0050 Evaluate side-chains 1389 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 123 poor density : 1266 time to evaluate : 1.594 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 38 ARG Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 188 MET Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 84 ASP Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 1 residue 103 LEU Chi-restraints excluded: chain 1 residue 186 MET Chi-restraints excluded: chain 2 residue 5 ILE Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 50 MET Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 171 VAL Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 10 HIS Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 129 LEU Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 6 residue 2 ASP Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 42 LEU Chi-restraints excluded: chain 7 residue 62 LEU Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 69 GLU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain 9 residue 69 GLU Chi-restraints excluded: chain A residue 103 ASP Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AN residue 74 ILE Chi-restraints excluded: chain AN residue 75 SER Chi-restraints excluded: chain AO residue 29 LEU Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 87 LEU Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 21 SER Chi-restraints excluded: chain AQ residue 57 ASP Chi-restraints excluded: chain AQ residue 67 LEU Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AQ residue 83 MET Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 73 MET Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AS residue 67 VAL Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AV residue 53 GLU Chi-restraints excluded: chain AV residue 72 ASP Chi-restraints excluded: chain AW residue 61 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 30 VAL Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 55 ASN Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 62 MET Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 166 MET Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 109 ASN Chi-restraints excluded: chain E residue 379 ILE Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 126 LEU Chi-restraints excluded: chain G residue 166 MET Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 68 ILE Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain I residue 39 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain K residue 62 MET Chi-restraints excluded: chain K residue 91 ILE Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 91 ILE Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 165 MET Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 61 LYS Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain Z residue 381 MET Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 121 optimal weight: 0.9990 chunk 483 optimal weight: 2.9990 chunk 63 optimal weight: 0.0270 chunk 87 optimal weight: 1.9990 chunk 100 optimal weight: 4.9990 chunk 152 optimal weight: 9.9990 chunk 64 optimal weight: 0.0670 chunk 156 optimal weight: 3.9990 chunk 454 optimal weight: 6.9990 chunk 306 optimal weight: 0.8980 chunk 1 optimal weight: 1.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 49 ASN 3 218 GLN 4 45 GLN ** 5 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AR 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 109 ASN ** C 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 169 GLN L 169 GLN L 170 ASN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3538 r_free = 0.3538 target = 0.096883 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3067 r_free = 0.3067 target = 0.071279 restraints weight = 247036.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3120 r_free = 0.3120 target = 0.074045 restraints weight = 106175.745| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3155 r_free = 0.3155 target = 0.075908 restraints weight = 63716.095| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 41)----------------| | r_work = 0.3178 r_free = 0.3178 target = 0.077130 restraints weight = 45506.973| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3192 r_free = 0.3192 target = 0.077950 restraints weight = 36515.018| |-----------------------------------------------------------------------------| r_work (final): 0.3177 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3177 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3177 r_free = 0.3177 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3177 r_free = 0.3177 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3177 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8164 moved from start: 0.5058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 46516 Z= 0.128 Angle : 0.714 12.097 62997 Z= 0.353 Chirality : 0.045 0.312 6948 Planarity : 0.004 0.059 7985 Dihedral : 5.201 75.944 6220 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 10.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.75 % Favored : 96.25 % Rotamer: Outliers : 3.07 % Allowed : 24.60 % Favored : 72.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.70 (0.11), residues: 5563 helix: 0.28 (0.10), residues: 2978 sheet: 0.39 (0.21), residues: 496 loop : -1.73 (0.12), residues: 2089 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG c 369 TYR 0.027 0.001 TYR Q 132 PHE 0.030 0.001 PHE 7 6 TRP 0.038 0.001 TRPBA 5 HIS 0.006 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00296 (46515) covalent geometry : angle 0.71445 (62995) SS BOND : bond 0.00399 ( 1) SS BOND : angle 0.29643 ( 2) hydrogen bonds : bond 0.03609 ( 2125) hydrogen bonds : angle 4.43414 ( 6147) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1484 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 149 poor density : 1335 time to evaluate : 1.609 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 16 LEU cc_start: 0.9352 (mm) cc_final: 0.9006 (pp) REVERT: 0 29 LYS cc_start: 0.9399 (tttt) cc_final: 0.9164 (ttmm) REVERT: 0 38 ARG cc_start: 0.8326 (OUTLIER) cc_final: 0.7551 (ttm-80) REVERT: 0 116 GLU cc_start: 0.8411 (mm-30) cc_final: 0.8110 (mm-30) REVERT: 0 156 LYS cc_start: 0.9200 (ttmt) cc_final: 0.8772 (tppt) REVERT: 0 160 LYS cc_start: 0.9374 (ptpp) cc_final: 0.9017 (ptpp) REVERT: 0 186 MET cc_start: 0.8563 (tpp) cc_final: 0.8083 (tpt) REVERT: 0 218 GLN cc_start: 0.9229 (tm-30) cc_final: 0.8931 (tm-30) REVERT: 1 19 PHE cc_start: 0.8059 (m-10) cc_final: 0.7448 (m-10) REVERT: 1 50 MET cc_start: 0.9022 (ttt) cc_final: 0.8564 (tmm) REVERT: 1 97 ASP cc_start: 0.9748 (t0) cc_final: 0.9362 (m-30) REVERT: 1 110 GLU cc_start: 0.8831 (pm20) cc_final: 0.8586 (pm20) REVERT: 1 165 LEU cc_start: 0.9473 (mm) cc_final: 0.9232 (mm) REVERT: 1 166 TYR cc_start: 0.8787 (t80) cc_final: 0.7720 (m-80) REVERT: 1 206 ASP cc_start: 0.9099 (t0) cc_final: 0.8839 (t0) REVERT: 2 29 LYS cc_start: 0.9433 (ttmm) cc_final: 0.9081 (tttp) REVERT: 2 45 GLN cc_start: 0.9042 (pt0) cc_final: 0.7946 (tp-100) REVERT: 2 76 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8265 (mm-30) REVERT: 2 105 LYS cc_start: 0.9196 (ttmm) cc_final: 0.8934 (ptmm) REVERT: 2 109 ARG cc_start: 0.8140 (tpt170) cc_final: 0.7579 (tpm170) REVERT: 2 113 GLN cc_start: 0.9012 (tt0) cc_final: 0.8504 (mm110) REVERT: 2 166 TYR cc_start: 0.9359 (OUTLIER) cc_final: 0.8735 (t80) REVERT: 2 206 ASP cc_start: 0.8946 (t0) cc_final: 0.8570 (t0) REVERT: 3 49 ASN cc_start: 0.8310 (OUTLIER) cc_final: 0.7575 (t0) REVERT: 3 107 SER cc_start: 0.7971 (t) cc_final: 0.7605 (p) REVERT: 3 116 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8275 (mm-30) REVERT: 3 156 LYS cc_start: 0.9667 (tmtt) cc_final: 0.9446 (ptmm) REVERT: 3 173 ASP cc_start: 0.9261 (t70) cc_final: 0.9043 (t0) REVERT: 3 188 MET cc_start: 0.8686 (tpt) cc_final: 0.8428 (tpp) REVERT: 3 206 ASP cc_start: 0.8879 (t0) cc_final: 0.8357 (t0) REVERT: 3 211 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.9105 (pt) REVERT: 3 215 LEU cc_start: 0.9538 (mt) cc_final: 0.9291 (mt) REVERT: 3 220 MET cc_start: 0.7798 (tpp) cc_final: 0.7206 (tpp) REVERT: 4 26 CYS cc_start: 0.9366 (p) cc_final: 0.8532 (p) REVERT: 4 50 MET cc_start: 0.9267 (tmm) cc_final: 0.9014 (tmm) REVERT: 4 64 MET cc_start: 0.9114 (mmt) cc_final: 0.8634 (mmm) REVERT: 4 68 MET cc_start: 0.9372 (ptp) cc_final: 0.8985 (pmm) REVERT: 4 76 GLU cc_start: 0.8160 (mm-30) cc_final: 0.7757 (mm-30) REVERT: 4 97 ASP cc_start: 0.8883 (m-30) cc_final: 0.8575 (m-30) REVERT: 4 101 ASP cc_start: 0.8968 (p0) cc_final: 0.8761 (p0) REVERT: 4 116 GLU cc_start: 0.9371 (mp0) cc_final: 0.8852 (pm20) REVERT: 4 121 LYS cc_start: 0.9422 (mtpp) cc_final: 0.9133 (mmmm) REVERT: 4 178 SER cc_start: 0.9507 (t) cc_final: 0.9218 (p) REVERT: 4 187 MET cc_start: 0.8656 (tpp) cc_final: 0.8076 (tpp) REVERT: 4 188 MET cc_start: 0.8432 (tpp) cc_final: 0.8208 (tpp) REVERT: 4 201 LEU cc_start: 0.9409 (tp) cc_final: 0.9163 (tp) REVERT: 5 26 ILE cc_start: 0.9275 (tp) cc_final: 0.9061 (mp) REVERT: 5 95 MET cc_start: 0.9021 (tpp) cc_final: 0.8508 (tpp) REVERT: 5 131 MET cc_start: 0.8585 (ttm) cc_final: 0.8135 (ttm) REVERT: 5 146 MET cc_start: 0.9254 (tmm) cc_final: 0.8757 (ppp) REVERT: 5 160 MET cc_start: 0.9351 (mpp) cc_final: 0.9007 (mpp) REVERT: 6 14 LEU cc_start: 0.9266 (mt) cc_final: 0.8783 (mt) REVERT: 6 67 TYR cc_start: 0.6655 (m-80) cc_final: 0.6175 (m-10) REVERT: 7 10 LYS cc_start: 0.8252 (tptt) cc_final: 0.8013 (tppt) REVERT: 7 49 PHE cc_start: 0.8273 (m-80) cc_final: 0.7816 (m-10) REVERT: 7 61 PHE cc_start: 0.8966 (t80) cc_final: 0.8760 (t80) REVERT: 8 19 SER cc_start: 0.9011 (m) cc_final: 0.8665 (p) REVERT: 8 72 LEU cc_start: 0.9756 (OUTLIER) cc_final: 0.9267 (mm) REVERT: 8 76 ARG cc_start: 0.9210 (mtm180) cc_final: 0.8505 (mtt90) REVERT: 8 77 GLN cc_start: 0.9033 (tp40) cc_final: 0.8422 (tm-30) REVERT: 8 81 LEU cc_start: 0.8829 (tp) cc_final: 0.8357 (tp) REVERT: 9 6 PHE cc_start: 0.9249 (t80) cc_final: 0.8969 (t80) REVERT: 9 10 LYS cc_start: 0.9602 (mmmm) cc_final: 0.9067 (mmmm) REVERT: 9 12 LEU cc_start: 0.9510 (mt) cc_final: 0.8679 (tt) REVERT: 9 23 THR cc_start: 0.9501 (p) cc_final: 0.9086 (t) REVERT: 9 52 LYS cc_start: 0.9326 (ttmm) cc_final: 0.8895 (ttpt) REVERT: 9 58 LEU cc_start: 0.9559 (tt) cc_final: 0.9295 (mp) REVERT: 9 61 PHE cc_start: 0.9281 (t80) cc_final: 0.8877 (t80) REVERT: 9 74 TYR cc_start: 0.8876 (t80) cc_final: 0.8427 (t80) REVERT: A 87 GLN cc_start: 0.8827 (mt0) cc_final: 0.8575 (mt0) REVERT: A 107 MET cc_start: 0.9189 (tpt) cc_final: 0.8620 (tpt) REVERT: A 127 LYS cc_start: 0.9258 (mtmm) cc_final: 0.8894 (mtmm) REVERT: A 155 TYR cc_start: 0.9189 (t80) cc_final: 0.8743 (t80) REVERT: A 158 MET cc_start: 0.9327 (tmm) cc_final: 0.8956 (tmm) REVERT: A 165 MET cc_start: 0.9353 (mmm) cc_final: 0.8764 (ttm) REVERT: AM 98 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8648 (mm) REVERT: AN 47 ASP cc_start: 0.9251 (m-30) cc_final: 0.9025 (m-30) REVERT: AN 87 LEU cc_start: 0.9297 (mt) cc_final: 0.8947 (mt) REVERT: AO 22 MET cc_start: 0.8455 (mmp) cc_final: 0.8165 (tpp) REVERT: AO 49 GLN cc_start: 0.9244 (tp-100) cc_final: 0.9029 (tp-100) REVERT: AO 69 ILE cc_start: 0.9129 (tp) cc_final: 0.8775 (tp) REVERT: AO 72 GLU cc_start: 0.9367 (pp20) cc_final: 0.9038 (pp20) REVERT: AO 73 MET cc_start: 0.8551 (mmt) cc_final: 0.8124 (mmt) REVERT: AO 83 MET cc_start: 0.9359 (tpp) cc_final: 0.8965 (tpt) REVERT: AO 96 GLU cc_start: 0.8993 (mt-10) cc_final: 0.8674 (mm-30) REVERT: AO 99 LEU cc_start: 0.8516 (OUTLIER) cc_final: 0.7757 (mm) REVERT: AP 26 ILE cc_start: 0.8547 (pt) cc_final: 0.7967 (mt) REVERT: AP 31 ASP cc_start: 0.8539 (t0) cc_final: 0.7958 (t0) REVERT: AP 35 GLN cc_start: 0.9340 (mp10) cc_final: 0.9081 (pm20) REVERT: AP 48 LYS cc_start: 0.9170 (ttmm) cc_final: 0.8845 (tppp) REVERT: AP 55 ILE cc_start: 0.8588 (mm) cc_final: 0.8188 (pt) REVERT: AP 59 ASN cc_start: 0.9279 (p0) cc_final: 0.9039 (t0) REVERT: AP 66 GLU cc_start: 0.9139 (mt-10) cc_final: 0.8393 (mp0) REVERT: AP 100 ARG cc_start: 0.7749 (mmp80) cc_final: 0.7480 (mmt90) REVERT: AQ 47 ASP cc_start: 0.9023 (m-30) cc_final: 0.8466 (p0) REVERT: AQ 59 ASN cc_start: 0.9435 (t0) cc_final: 0.9232 (t0) REVERT: AQ 67 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9072 (mm) REVERT: AQ 69 ILE cc_start: 0.8622 (OUTLIER) cc_final: 0.7789 (tp) REVERT: AQ 72 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.8266 (mp0) REVERT: AQ 96 GLU cc_start: 0.9222 (mm-30) cc_final: 0.9005 (mm-30) REVERT: AR 48 LYS cc_start: 0.7897 (tmtt) cc_final: 0.7642 (tmtt) REVERT: AR 63 ASP cc_start: 0.7269 (t0) cc_final: 0.6948 (t70) REVERT: AR 72 GLU cc_start: 0.8863 (tp30) cc_final: 0.8341 (tm-30) REVERT: AR 73 MET cc_start: 0.9397 (OUTLIER) cc_final: 0.8052 (tpp) REVERT: AR 76 ASP cc_start: 0.8863 (m-30) cc_final: 0.7941 (m-30) REVERT: AR 77 TYR cc_start: 0.8356 (t80) cc_final: 0.8108 (t80) REVERT: AR 87 LEU cc_start: 0.9297 (mm) cc_final: 0.8993 (pp) REVERT: AS 50 LYS cc_start: 0.8888 (tptt) cc_final: 0.8367 (ttmm) REVERT: AS 51 LEU cc_start: 0.9444 (tt) cc_final: 0.8996 (pp) REVERT: AT 47 TYR cc_start: 0.9051 (t80) cc_final: 0.8633 (t80) REVERT: AT 53 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7362 (mt-10) REVERT: AT 56 LEU cc_start: 0.9248 (pp) cc_final: 0.9001 (mm) REVERT: AT 61 GLN cc_start: 0.9341 (pp30) cc_final: 0.8557 (pp30) REVERT: AT 66 LYS cc_start: 0.8622 (tptp) cc_final: 0.8405 (tptm) REVERT: AT 70 ASP cc_start: 0.9271 (OUTLIER) cc_final: 0.9027 (m-30) REVERT: AT 72 ASP cc_start: 0.9062 (m-30) cc_final: 0.8330 (p0) REVERT: AU 38 PRO cc_start: 0.5901 (Cg_endo) cc_final: 0.5635 (Cg_exo) REVERT: AU 77 GLN cc_start: 0.9431 (tp-100) cc_final: 0.9187 (tp-100) REVERT: AV 54 TYR cc_start: 0.9043 (t80) cc_final: 0.8377 (t80) REVERT: AV 61 GLN cc_start: 0.8953 (tp40) cc_final: 0.8388 (tm-30) REVERT: AV 69 LYS cc_start: 0.9291 (tttt) cc_final: 0.8806 (tttt) REVERT: AW 47 TYR cc_start: 0.8708 (t80) cc_final: 0.8387 (t80) REVERT: AW 58 ARG cc_start: 0.8518 (mmt-90) cc_final: 0.7836 (mmt-90) REVERT: AW 61 GLN cc_start: 0.9036 (OUTLIER) cc_final: 0.8661 (pp30) REVERT: AW 70 ASP cc_start: 0.9582 (m-30) cc_final: 0.9215 (m-30) REVERT: AY 70 ASP cc_start: 0.8478 (p0) cc_final: 0.8272 (p0) REVERT: AY 79 PHE cc_start: 0.9204 (m-80) cc_final: 0.8703 (m-80) REVERT: AZ 8 TYR cc_start: 0.8637 (t80) cc_final: 0.8287 (t80) REVERT: AZ 63 ASN cc_start: 0.8809 (m-40) cc_final: 0.8466 (m-40) REVERT: AZ 66 LYS cc_start: 0.9192 (tppt) cc_final: 0.8957 (ptpt) REVERT: AZ 78 ASN cc_start: 0.8468 (m-40) cc_final: 0.8081 (m110) REVERT: AZ 79 PHE cc_start: 0.8098 (m-10) cc_final: 0.7392 (m-10) REVERT: B 62 MET cc_start: 0.9243 (tpp) cc_final: 0.8774 (tpp) REVERT: B 102 TYR cc_start: 0.9428 (m-80) cc_final: 0.9119 (m-10) REVERT: B 103 ASP cc_start: 0.8998 (p0) cc_final: 0.8046 (p0) REVERT: B 115 ARG cc_start: 0.8821 (mtp-110) cc_final: 0.8343 (ttm110) REVERT: B 165 MET cc_start: 0.9062 (tpp) cc_final: 0.8273 (mtt) REVERT: BA 76 ILE cc_start: 0.9112 (tp) cc_final: 0.8887 (tt) REVERT: BA 79 PHE cc_start: 0.8902 (m-80) cc_final: 0.7737 (m-80) REVERT: BB 70 ASP cc_start: 0.9192 (t70) cc_final: 0.8820 (p0) REVERT: BB 75 ILE cc_start: 0.9452 (pt) cc_final: 0.9153 (pt) REVERT: BD 59 ASN cc_start: 0.6518 (OUTLIER) cc_final: 0.5972 (m110) REVERT: C 39 ASP cc_start: 0.9069 (t0) cc_final: 0.8817 (t0) REVERT: C 40 ASP cc_start: 0.8978 (m-30) cc_final: 0.8702 (m-30) REVERT: C 62 MET cc_start: 0.8646 (OUTLIER) cc_final: 0.8417 (tmm) REVERT: C 102 TYR cc_start: 0.8448 (m-80) cc_final: 0.8123 (m-10) REVERT: C 108 ARG cc_start: 0.8943 (ptp90) cc_final: 0.8409 (ptp90) REVERT: C 165 MET cc_start: 0.9029 (mmm) cc_final: 0.8758 (tpt) REVERT: C 168 LYS cc_start: 0.7435 (tmtt) cc_final: 0.6982 (tmtt) REVERT: D 40 ASP cc_start: 0.8403 (m-30) cc_final: 0.7899 (m-30) REVERT: D 41 SER cc_start: 0.8920 (p) cc_final: 0.8435 (p) REVERT: D 61 LYS cc_start: 0.9442 (tppt) cc_final: 0.8994 (tptp) REVERT: D 107 MET cc_start: 0.8741 (tpp) cc_final: 0.8381 (tpp) REVERT: D 158 MET cc_start: 0.9425 (tmm) cc_final: 0.9046 (tmm) REVERT: D 166 MET cc_start: 0.8574 (mmm) cc_final: 0.8175 (mtp) REVERT: D 168 LYS cc_start: 0.9383 (mttt) cc_final: 0.8845 (mmmm) REVERT: E 373 TYR cc_start: 0.8655 (t80) cc_final: 0.8359 (t80) REVERT: F 43 ARG cc_start: 0.9054 (mtp85) cc_final: 0.8708 (mtp-110) REVERT: F 49 MET cc_start: 0.9400 (mpp) cc_final: 0.8727 (mmm) REVERT: F 106 GLU cc_start: 0.7588 (mp0) cc_final: 0.6591 (mp0) REVERT: F 107 MET cc_start: 0.9049 (tmm) cc_final: 0.8112 (tmm) REVERT: F 155 TYR cc_start: 0.9264 (t80) cc_final: 0.9052 (t80) REVERT: F 158 MET cc_start: 0.9448 (tmm) cc_final: 0.9184 (tmm) REVERT: F 164 THR cc_start: 0.9037 (m) cc_final: 0.8704 (t) REVERT: G 62 MET cc_start: 0.9056 (tpp) cc_final: 0.8368 (tpt) REVERT: G 82 GLU cc_start: 0.9189 (tp30) cc_final: 0.8803 (mm-30) REVERT: G 107 MET cc_start: 0.9269 (tpp) cc_final: 0.9018 (tpp) REVERT: G 115 ARG cc_start: 0.8898 (ptm160) cc_final: 0.8620 (ptm-80) REVERT: G 167 ASP cc_start: 0.8427 (OUTLIER) cc_final: 0.8154 (t0) REVERT: H 38 LYS cc_start: 0.8506 (ptmt) cc_final: 0.8160 (pttt) REVERT: H 62 MET cc_start: 0.8624 (tpp) cc_final: 0.8285 (tpp) REVERT: H 87 GLN cc_start: 0.8414 (mt0) cc_final: 0.8211 (mt0) REVERT: H 167 ASP cc_start: 0.8719 (p0) cc_final: 0.7245 (t0) REVERT: I 39 ASP cc_start: 0.9104 (OUTLIER) cc_final: 0.8484 (t70) REVERT: I 49 MET cc_start: 0.8345 (mtm) cc_final: 0.7439 (mtm) REVERT: I 62 MET cc_start: 0.9159 (tpp) cc_final: 0.8164 (tpp) REVERT: I 65 ARG cc_start: 0.9171 (mtt-85) cc_final: 0.8721 (mtm180) REVERT: I 86 LEU cc_start: 0.9152 (mt) cc_final: 0.8726 (tp) REVERT: I 134 LYS cc_start: 0.9414 (pptt) cc_final: 0.9006 (ptpp) REVERT: I 158 MET cc_start: 0.9037 (tmm) cc_final: 0.8798 (tmm) REVERT: J 82 GLU cc_start: 0.9094 (mm-30) cc_final: 0.8824 (mm-30) REVERT: J 83 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8844 (ttpp) REVERT: J 158 MET cc_start: 0.9373 (tmm) cc_final: 0.8953 (tmm) REVERT: J 165 MET cc_start: 0.9330 (mtp) cc_final: 0.8449 (ttm) REVERT: J 166 MET cc_start: 0.9252 (mmm) cc_final: 0.8979 (tpt) REVERT: K 87 GLN cc_start: 0.8892 (mt0) cc_final: 0.8195 (mp10) REVERT: K 93 TYR cc_start: 0.9166 (t80) cc_final: 0.8695 (t80) REVERT: K 106 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7655 (pt0) REVERT: K 165 MET cc_start: 0.9279 (mmt) cc_final: 0.9017 (mmm) REVERT: L 62 MET cc_start: 0.9095 (ttp) cc_final: 0.8553 (ttm) REVERT: L 76 ASP cc_start: 0.8932 (t0) cc_final: 0.8613 (t0) REVERT: L 86 LEU cc_start: 0.9531 (tp) cc_final: 0.9213 (tt) REVERT: L 106 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7047 (mt-10) REVERT: M 40 ASP cc_start: 0.8489 (m-30) cc_final: 0.8155 (t0) REVERT: M 61 LYS cc_start: 0.8706 (tppp) cc_final: 0.8334 (tppt) REVERT: M 62 MET cc_start: 0.8797 (tpt) cc_final: 0.8288 (tpp) REVERT: M 76 ASP cc_start: 0.8949 (t0) cc_final: 0.8744 (t0) REVERT: M 107 MET cc_start: 0.9402 (tpp) cc_final: 0.9099 (tpp) REVERT: M 155 TYR cc_start: 0.8937 (t80) cc_final: 0.8482 (t80) REVERT: M 158 MET cc_start: 0.9100 (tmm) cc_final: 0.8770 (tmm) REVERT: M 165 MET cc_start: 0.8927 (OUTLIER) cc_final: 0.8597 (mtp) REVERT: N 38 LYS cc_start: 0.8597 (mtmt) cc_final: 0.7951 (ptpt) REVERT: N 61 LYS cc_start: 0.8617 (tppt) cc_final: 0.8384 (tptp) REVERT: N 67 LYS cc_start: 0.8247 (mmtp) cc_final: 0.7906 (mmtp) REVERT: N 106 GLU cc_start: 0.8491 (mt-10) cc_final: 0.7758 (mt-10) REVERT: N 107 MET cc_start: 0.9091 (tpp) cc_final: 0.8714 (tpp) REVERT: N 132 TYR cc_start: 0.8776 (t80) cc_final: 0.8511 (t80) REVERT: N 165 MET cc_start: 0.9015 (tpp) cc_final: 0.8302 (ttm) REVERT: O 38 LYS cc_start: 0.8643 (mtmm) cc_final: 0.8290 (mtpt) REVERT: O 106 GLU cc_start: 0.8386 (mp0) cc_final: 0.7828 (pm20) REVERT: O 115 ARG cc_start: 0.7642 (mmt180) cc_final: 0.7414 (mmt180) REVERT: P 40 ASP cc_start: 0.7247 (t0) cc_final: 0.6708 (t0) REVERT: P 47 ASP cc_start: 0.9121 (m-30) cc_final: 0.8800 (m-30) REVERT: P 49 MET cc_start: 0.8711 (mtm) cc_final: 0.8420 (mtm) REVERT: P 55 GLU cc_start: 0.8333 (mm-30) cc_final: 0.7611 (mt-10) REVERT: P 62 MET cc_start: 0.8551 (tpp) cc_final: 0.8186 (tpp) REVERT: P 65 ARG cc_start: 0.8835 (ttm-80) cc_final: 0.8507 (mtt180) REVERT: P 76 ASP cc_start: 0.8787 (t0) cc_final: 0.8275 (t0) REVERT: P 80 LEU cc_start: 0.9222 (tp) cc_final: 0.9008 (tp) REVERT: P 93 TYR cc_start: 0.8535 (t80) cc_final: 0.8224 (t80) REVERT: P 107 MET cc_start: 0.8925 (mmm) cc_final: 0.8574 (tpp) REVERT: P 121 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8678 (pt0) REVERT: P 127 LYS cc_start: 0.9314 (tppp) cc_final: 0.9049 (tppt) REVERT: P 143 ARG cc_start: 0.9188 (pmt-80) cc_final: 0.8891 (pmt-80) REVERT: P 144 LYS cc_start: 0.9458 (mmmm) cc_final: 0.9171 (mmtm) REVERT: Q 61 LYS cc_start: 0.9208 (tppp) cc_final: 0.8809 (tptp) REVERT: Q 62 MET cc_start: 0.9056 (tpp) cc_final: 0.8838 (tpt) REVERT: Q 76 ASP cc_start: 0.9075 (m-30) cc_final: 0.8700 (t0) REVERT: Q 155 TYR cc_start: 0.8845 (t80) cc_final: 0.8589 (t80) REVERT: Q 166 MET cc_start: 0.9392 (tpp) cc_final: 0.9073 (tpp) REVERT: R 367 LYS cc_start: 0.7992 (tppp) cc_final: 0.7276 (mmtt) REVERT: T 371 PHE cc_start: 0.8444 (m-80) cc_final: 0.7946 (m-80) REVERT: T 381 MET cc_start: 0.8431 (tmm) cc_final: 0.7804 (tmm) REVERT: U 369 ARG cc_start: 0.8623 (mmt90) cc_final: 0.7305 (mmt90) REVERT: U 376 GLU cc_start: 0.8336 (mm-30) cc_final: 0.8028 (mm-30) REVERT: V 376 GLU cc_start: 0.8341 (mp0) cc_final: 0.7932 (mp0) REVERT: W 371 PHE cc_start: 0.7809 (m-80) cc_final: 0.7601 (m-80) REVERT: Y 380 LYS cc_start: 0.9129 (mmmt) cc_final: 0.8872 (mmmt) REVERT: Z 381 MET cc_start: 0.9144 (ttm) cc_final: 0.8603 (tpp) REVERT: a 372 GLN cc_start: 0.8496 (tt0) cc_final: 0.7826 (tm-30) REVERT: b 366 LEU cc_start: 0.8117 (OUTLIER) cc_final: 0.7814 (mt) REVERT: b 369 ARG cc_start: 0.8114 (mmt90) cc_final: 0.7385 (mmm-85) REVERT: b 379 ILE cc_start: 0.9385 (mm) cc_final: 0.9021 (mm) REVERT: b 387 TYR cc_start: 0.9289 (t80) cc_final: 0.8633 (t80) REVERT: e 387 TYR cc_start: 0.8786 (t80) cc_final: 0.7559 (t80) REVERT: f 365 TRP cc_start: 0.8606 (p-90) cc_final: 0.8095 (p-90) REVERT: g 366 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8094 (pp) REVERT: g 369 ARG cc_start: 0.8078 (mmt90) cc_final: 0.7550 (mtp85) REVERT: g 381 MET cc_start: 0.9072 (mmp) cc_final: 0.8813 (mmm) REVERT: h 381 MET cc_start: 0.8182 (mmp) cc_final: 0.7750 (mmp) REVERT: i 381 MET cc_start: 0.6994 (mmm) cc_final: 0.6665 (mmm) REVERT: j 366 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8502 (pp) REVERT: j 381 MET cc_start: 0.9271 (ttm) cc_final: 0.8899 (mmm) REVERT: m 366 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8715 (pp) REVERT: m 370 SER cc_start: 0.8745 (p) cc_final: 0.8536 (t) outliers start: 149 outliers final: 96 residues processed: 1402 average time/residue: 0.2338 time to fit residues: 535.5921 Evaluate side-chains 1401 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1282 time to evaluate : 1.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 38 ARG Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 84 ASP Chi-restraints excluded: chain 1 residue 186 MET Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 50 MET Chi-restraints excluded: chain 3 residue 77 ASP Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 10 HIS Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 164 THR Chi-restraints excluded: chain 5 residue 177 VAL Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 6 residue 2 ASP Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 42 LEU Chi-restraints excluded: chain 7 residue 62 LEU Chi-restraints excluded: chain 8 residue 3 ASP Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 69 GLU Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AM residue 98 LEU Chi-restraints excluded: chain AN residue 74 ILE Chi-restraints excluded: chain AN residue 75 SER Chi-restraints excluded: chain AO residue 29 LEU Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 21 SER Chi-restraints excluded: chain AQ residue 29 LEU Chi-restraints excluded: chain AQ residue 67 LEU Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AR residue 29 LEU Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 73 MET Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AR residue 98 LEU Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AS residue 67 VAL Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AW residue 61 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 55 ASN Chi-restraints excluded: chain BD residue 59 ASN Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 62 MET Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain E residue 379 ILE Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 75 HIS Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 166 MET Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain I residue 39 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 83 LYS Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain K residue 91 ILE Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 165 MET Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain Q residue 42 LEU Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 408 optimal weight: 0.7980 chunk 323 optimal weight: 0.5980 chunk 325 optimal weight: 5.9990 chunk 77 optimal weight: 10.0000 chunk 235 optimal weight: 40.0000 chunk 103 optimal weight: 6.9990 chunk 28 optimal weight: 4.9990 chunk 500 optimal weight: 0.5980 chunk 370 optimal weight: 0.7980 chunk 157 optimal weight: 1.9990 chunk 488 optimal weight: 0.7980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 218 GLN 5 175 ASN ** AO 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 53 ASN ** AY 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 61 GLN ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 169 GLN L 71 ASN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 71 ASN ** Q 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.097523 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3076 r_free = 0.3076 target = 0.071490 restraints weight = 279303.546| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.074392 restraints weight = 115861.280| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.076404 restraints weight = 68056.202| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.077683 restraints weight = 47855.145| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3210 r_free = 0.3210 target = 0.078604 restraints weight = 37964.272| |-----------------------------------------------------------------------------| r_work (final): 0.3185 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3186 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3186 r_free = 0.3186 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3186 r_free = 0.3186 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3186 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.5246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 46516 Z= 0.129 Angle : 0.732 12.456 62997 Z= 0.361 Chirality : 0.045 0.245 6948 Planarity : 0.004 0.058 7985 Dihedral : 5.118 77.153 6220 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 10.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.98 % Favored : 96.02 % Rotamer: Outliers : 2.93 % Allowed : 25.43 % Favored : 71.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.51 (0.11), residues: 5563 helix: 0.41 (0.10), residues: 2955 sheet: 0.56 (0.21), residues: 496 loop : -1.61 (0.13), residues: 2112 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG c 369 TYR 0.028 0.001 TYR j 373 PHE 0.030 0.001 PHE 4 13 TRP 0.036 0.001 TRP i 365 HIS 0.006 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00303 (46515) covalent geometry : angle 0.73191 (62995) SS BOND : bond 0.00332 ( 1) SS BOND : angle 0.20034 ( 2) hydrogen bonds : bond 0.03544 ( 2125) hydrogen bonds : angle 4.39533 ( 6147) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1486 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 1344 time to evaluate : 1.068 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 29 LYS cc_start: 0.9364 (tttt) cc_final: 0.9124 (ttmm) REVERT: 0 38 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7613 (ttm-80) REVERT: 0 61 MET cc_start: 0.9018 (ppp) cc_final: 0.8751 (ppp) REVERT: 0 108 ASP cc_start: 0.8308 (p0) cc_final: 0.7556 (p0) REVERT: 0 110 GLU cc_start: 0.8703 (mp0) cc_final: 0.8501 (mp0) REVERT: 0 116 GLU cc_start: 0.8390 (mm-30) cc_final: 0.8156 (mm-30) REVERT: 0 160 LYS cc_start: 0.9300 (ptpp) cc_final: 0.9035 (ptpp) REVERT: 0 186 MET cc_start: 0.8659 (tpp) cc_final: 0.8278 (tpt) REVERT: 0 218 GLN cc_start: 0.9392 (tm-30) cc_final: 0.9177 (tm-30) REVERT: 1 19 PHE cc_start: 0.7983 (m-10) cc_final: 0.7240 (m-10) REVERT: 1 85 ILE cc_start: 0.8291 (OUTLIER) cc_final: 0.7982 (tt) REVERT: 1 97 ASP cc_start: 0.9708 (t0) cc_final: 0.9327 (m-30) REVERT: 1 110 GLU cc_start: 0.8814 (pm20) cc_final: 0.8539 (pm20) REVERT: 1 165 LEU cc_start: 0.9457 (mm) cc_final: 0.9214 (mm) REVERT: 1 166 TYR cc_start: 0.8875 (t80) cc_final: 0.8129 (m-80) REVERT: 1 206 ASP cc_start: 0.9029 (t0) cc_final: 0.8826 (t0) REVERT: 2 29 LYS cc_start: 0.9433 (ttmm) cc_final: 0.9077 (ttmp) REVERT: 2 30 PHE cc_start: 0.9115 (m-80) cc_final: 0.8781 (m-10) REVERT: 2 45 GLN cc_start: 0.8960 (pt0) cc_final: 0.7928 (tp-100) REVERT: 2 76 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8267 (mm-30) REVERT: 2 94 GLU cc_start: 0.9436 (tm-30) cc_final: 0.9129 (pp20) REVERT: 2 105 LYS cc_start: 0.9189 (ttmm) cc_final: 0.8949 (ptmm) REVERT: 2 109 ARG cc_start: 0.8101 (tpt170) cc_final: 0.7500 (tpm170) REVERT: 2 113 GLN cc_start: 0.9001 (tt0) cc_final: 0.8464 (mm110) REVERT: 2 166 TYR cc_start: 0.9355 (OUTLIER) cc_final: 0.8711 (t80) REVERT: 2 186 MET cc_start: 0.9496 (pmm) cc_final: 0.9291 (pmm) REVERT: 2 187 MET cc_start: 0.8276 (mmt) cc_final: 0.7965 (mmm) REVERT: 2 205 LEU cc_start: 0.9698 (tt) cc_final: 0.9497 (tt) REVERT: 2 206 ASP cc_start: 0.8977 (t0) cc_final: 0.8351 (t0) REVERT: 2 210 LEU cc_start: 0.9307 (mp) cc_final: 0.8994 (mt) REVERT: 3 49 ASN cc_start: 0.8748 (OUTLIER) cc_final: 0.7494 (t0) REVERT: 3 53 ASN cc_start: 0.8250 (m-40) cc_final: 0.7927 (m110) REVERT: 3 107 SER cc_start: 0.8139 (t) cc_final: 0.7738 (p) REVERT: 3 116 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8271 (mm-30) REVERT: 3 156 LYS cc_start: 0.9678 (tmtt) cc_final: 0.9478 (ptmm) REVERT: 3 173 ASP cc_start: 0.9237 (t70) cc_final: 0.8835 (t0) REVERT: 3 206 ASP cc_start: 0.8853 (t0) cc_final: 0.8288 (t0) REVERT: 3 211 LEU cc_start: 0.9436 (OUTLIER) cc_final: 0.9093 (pt) REVERT: 3 215 LEU cc_start: 0.9534 (mt) cc_final: 0.9285 (mt) REVERT: 3 220 MET cc_start: 0.7884 (tpp) cc_final: 0.7287 (tpp) REVERT: 4 26 CYS cc_start: 0.9275 (p) cc_final: 0.8474 (p) REVERT: 4 50 MET cc_start: 0.9255 (tmm) cc_final: 0.9029 (tmm) REVERT: 4 64 MET cc_start: 0.9110 (mmt) cc_final: 0.8604 (mmm) REVERT: 4 68 MET cc_start: 0.9335 (ptp) cc_final: 0.8962 (pmm) REVERT: 4 97 ASP cc_start: 0.8890 (m-30) cc_final: 0.8557 (m-30) REVERT: 4 101 ASP cc_start: 0.8962 (p0) cc_final: 0.8665 (p0) REVERT: 4 178 SER cc_start: 0.9490 (t) cc_final: 0.9227 (p) REVERT: 4 188 MET cc_start: 0.8418 (tpp) cc_final: 0.8050 (tpp) REVERT: 4 201 LEU cc_start: 0.9435 (tp) cc_final: 0.9189 (tp) REVERT: 5 95 MET cc_start: 0.8997 (tpp) cc_final: 0.8478 (tpp) REVERT: 5 131 MET cc_start: 0.8608 (ttm) cc_final: 0.8255 (ttm) REVERT: 5 146 MET cc_start: 0.9142 (tmm) cc_final: 0.8551 (ppp) REVERT: 5 160 MET cc_start: 0.9353 (mpp) cc_final: 0.8974 (mpp) REVERT: 6 67 TYR cc_start: 0.6726 (m-80) cc_final: 0.6247 (m-10) REVERT: 7 10 LYS cc_start: 0.8404 (tptt) cc_final: 0.8166 (tppt) REVERT: 7 49 PHE cc_start: 0.8351 (m-80) cc_final: 0.7736 (m-10) REVERT: 8 19 SER cc_start: 0.9151 (m) cc_final: 0.8698 (p) REVERT: 8 72 LEU cc_start: 0.9753 (mm) cc_final: 0.9262 (mm) REVERT: 8 76 ARG cc_start: 0.9230 (mtm180) cc_final: 0.8509 (mtt90) REVERT: 8 77 GLN cc_start: 0.9056 (tp40) cc_final: 0.8430 (tm-30) REVERT: 8 81 LEU cc_start: 0.8885 (tp) cc_final: 0.8452 (tp) REVERT: 9 6 PHE cc_start: 0.9278 (t80) cc_final: 0.9002 (t80) REVERT: 9 10 LYS cc_start: 0.9594 (mmmm) cc_final: 0.9038 (mmmm) REVERT: 9 12 LEU cc_start: 0.9515 (mt) cc_final: 0.8684 (tt) REVERT: 9 23 THR cc_start: 0.9486 (p) cc_final: 0.9087 (t) REVERT: 9 52 LYS cc_start: 0.9291 (ttmm) cc_final: 0.8779 (ttpt) REVERT: 9 58 LEU cc_start: 0.9572 (tt) cc_final: 0.9299 (mp) REVERT: 9 61 PHE cc_start: 0.9262 (t80) cc_final: 0.8863 (t80) REVERT: 9 74 TYR cc_start: 0.8892 (t80) cc_final: 0.8384 (t80) REVERT: A 38 LYS cc_start: 0.8710 (mtmt) cc_final: 0.8357 (pttt) REVERT: A 87 GLN cc_start: 0.8798 (mt0) cc_final: 0.8584 (mt0) REVERT: A 107 MET cc_start: 0.9187 (tpt) cc_final: 0.8566 (tpt) REVERT: A 127 LYS cc_start: 0.9255 (mtmm) cc_final: 0.8878 (mtmm) REVERT: A 155 TYR cc_start: 0.9162 (t80) cc_final: 0.8781 (t80) REVERT: A 158 MET cc_start: 0.9299 (tmm) cc_final: 0.8931 (tmm) REVERT: A 165 MET cc_start: 0.9314 (mmm) cc_final: 0.8961 (ttm) REVERT: AM 72 GLU cc_start: 0.8917 (pp20) cc_final: 0.8675 (pp20) REVERT: AM 87 LEU cc_start: 0.9530 (mm) cc_final: 0.9296 (mp) REVERT: AM 98 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8650 (mm) REVERT: AN 47 ASP cc_start: 0.9246 (m-30) cc_final: 0.9014 (m-30) REVERT: AN 87 LEU cc_start: 0.9330 (mt) cc_final: 0.8925 (mt) REVERT: AO 22 MET cc_start: 0.8446 (mmp) cc_final: 0.8160 (tpp) REVERT: AO 49 GLN cc_start: 0.9237 (tp-100) cc_final: 0.8996 (tp-100) REVERT: AO 69 ILE cc_start: 0.9162 (tp) cc_final: 0.8784 (tp) REVERT: AO 72 GLU cc_start: 0.9364 (pp20) cc_final: 0.9020 (pp20) REVERT: AO 73 MET cc_start: 0.8583 (mmt) cc_final: 0.8147 (mmt) REVERT: AO 83 MET cc_start: 0.9330 (tpp) cc_final: 0.8939 (tpt) REVERT: AO 96 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8699 (mm-30) REVERT: AO 99 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.7775 (mm) REVERT: AP 26 ILE cc_start: 0.8646 (pt) cc_final: 0.8017 (mt) REVERT: AP 31 ASP cc_start: 0.8531 (t0) cc_final: 0.7968 (t0) REVERT: AP 35 GLN cc_start: 0.9367 (mp10) cc_final: 0.9129 (pm20) REVERT: AP 48 LYS cc_start: 0.9183 (ttmm) cc_final: 0.8868 (tppp) REVERT: AP 55 ILE cc_start: 0.8574 (mm) cc_final: 0.8188 (pt) REVERT: AP 59 ASN cc_start: 0.9204 (p0) cc_final: 0.8944 (t0) REVERT: AP 66 GLU cc_start: 0.9136 (mt-10) cc_final: 0.8341 (mp0) REVERT: AP 100 ARG cc_start: 0.7790 (mmp80) cc_final: 0.7479 (mmt90) REVERT: AQ 19 ILE cc_start: 0.9095 (mp) cc_final: 0.7860 (mt) REVERT: AQ 47 ASP cc_start: 0.8983 (m-30) cc_final: 0.8449 (p0) REVERT: AQ 67 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9088 (mm) REVERT: AQ 69 ILE cc_start: 0.8722 (OUTLIER) cc_final: 0.8030 (tp) REVERT: AQ 72 GLU cc_start: 0.8491 (mm-30) cc_final: 0.8275 (mp0) REVERT: AQ 96 GLU cc_start: 0.9219 (mm-30) cc_final: 0.8981 (mm-30) REVERT: AR 42 ILE cc_start: 0.9086 (OUTLIER) cc_final: 0.8767 (mt) REVERT: AR 54 ARG cc_start: 0.8192 (mtp-110) cc_final: 0.7942 (ttm170) REVERT: AR 63 ASP cc_start: 0.7267 (t0) cc_final: 0.6950 (t70) REVERT: AR 72 GLU cc_start: 0.9044 (tp30) cc_final: 0.8266 (tm-30) REVERT: AR 73 MET cc_start: 0.9392 (mpp) cc_final: 0.9166 (mmp) REVERT: AR 76 ASP cc_start: 0.8875 (m-30) cc_final: 0.7833 (m-30) REVERT: AR 87 LEU cc_start: 0.9295 (mm) cc_final: 0.8997 (pp) REVERT: AS 27 VAL cc_start: 0.8674 (p) cc_final: 0.8256 (m) REVERT: AS 50 LYS cc_start: 0.8694 (tptt) cc_final: 0.8189 (tttt) REVERT: AS 51 LEU cc_start: 0.9508 (tt) cc_final: 0.9082 (pp) REVERT: AT 47 TYR cc_start: 0.9141 (t80) cc_final: 0.8729 (t80) REVERT: AT 53 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7321 (mt-10) REVERT: AT 61 GLN cc_start: 0.9411 (pp30) cc_final: 0.8654 (pp30) REVERT: AT 70 ASP cc_start: 0.9242 (OUTLIER) cc_final: 0.9033 (m-30) REVERT: AT 72 ASP cc_start: 0.8997 (m-30) cc_final: 0.8216 (p0) REVERT: AU 23 LEU cc_start: 0.9411 (mm) cc_final: 0.9199 (mm) REVERT: AU 38 PRO cc_start: 0.6177 (Cg_endo) cc_final: 0.5867 (Cg_exo) REVERT: AU 52 SER cc_start: 0.8662 (m) cc_final: 0.8188 (p) REVERT: AU 66 LYS cc_start: 0.9397 (tptp) cc_final: 0.9038 (tppp) REVERT: AU 77 GLN cc_start: 0.9411 (tp-100) cc_final: 0.9159 (tp-100) REVERT: AV 47 TYR cc_start: 0.8870 (t80) cc_final: 0.8527 (t80) REVERT: AV 53 GLU cc_start: 0.8646 (mp0) cc_final: 0.7853 (mp0) REVERT: AV 54 TYR cc_start: 0.9010 (t80) cc_final: 0.8454 (t80) REVERT: AV 61 GLN cc_start: 0.8995 (tp40) cc_final: 0.8428 (tm-30) REVERT: AV 69 LYS cc_start: 0.9301 (tttt) cc_final: 0.8800 (tttt) REVERT: AW 47 TYR cc_start: 0.8692 (t80) cc_final: 0.8385 (t80) REVERT: AW 58 ARG cc_start: 0.8516 (mmt-90) cc_final: 0.7994 (mmt180) REVERT: AW 61 GLN cc_start: 0.9019 (OUTLIER) cc_final: 0.8691 (pp30) REVERT: AW 70 ASP cc_start: 0.9587 (m-30) cc_final: 0.9199 (m-30) REVERT: AY 79 PHE cc_start: 0.9212 (m-80) cc_final: 0.8764 (m-80) REVERT: AZ 8 TYR cc_start: 0.8649 (t80) cc_final: 0.8237 (t80) REVERT: AZ 63 ASN cc_start: 0.8832 (m-40) cc_final: 0.8483 (m-40) REVERT: AZ 66 LYS cc_start: 0.9204 (tppt) cc_final: 0.8979 (ptpt) REVERT: AZ 79 PHE cc_start: 0.8169 (m-10) cc_final: 0.7798 (m-10) REVERT: B 62 MET cc_start: 0.9137 (tpp) cc_final: 0.8765 (tpp) REVERT: B 102 TYR cc_start: 0.9412 (m-80) cc_final: 0.9109 (m-10) REVERT: B 103 ASP cc_start: 0.8977 (p0) cc_final: 0.8113 (p0) REVERT: B 115 ARG cc_start: 0.8751 (mtp-110) cc_final: 0.8287 (ttm110) REVERT: B 165 MET cc_start: 0.9001 (tpp) cc_final: 0.8245 (mtt) REVERT: BA 75 ILE cc_start: 0.9265 (tt) cc_final: 0.9026 (tp) REVERT: BA 79 PHE cc_start: 0.9051 (m-80) cc_final: 0.8028 (m-80) REVERT: BB 70 ASP cc_start: 0.9211 (t70) cc_final: 0.8803 (p0) REVERT: BB 75 ILE cc_start: 0.9450 (pt) cc_final: 0.9145 (pt) REVERT: BD 59 ASN cc_start: 0.6551 (OUTLIER) cc_final: 0.6048 (m110) REVERT: C 39 ASP cc_start: 0.9004 (t0) cc_final: 0.8700 (t0) REVERT: C 40 ASP cc_start: 0.8969 (m-30) cc_final: 0.8579 (m-30) REVERT: C 67 LYS cc_start: 0.8901 (mmmm) cc_final: 0.8055 (mmmm) REVERT: C 102 TYR cc_start: 0.8514 (m-80) cc_final: 0.8139 (m-10) REVERT: C 115 ARG cc_start: 0.8374 (tpp80) cc_final: 0.8003 (tpp-160) REVERT: C 165 MET cc_start: 0.8918 (mmm) cc_final: 0.8269 (tmm) REVERT: C 168 LYS cc_start: 0.7417 (tmtt) cc_final: 0.7043 (tmtt) REVERT: D 40 ASP cc_start: 0.8358 (m-30) cc_final: 0.7838 (m-30) REVERT: D 41 SER cc_start: 0.8905 (p) cc_final: 0.8407 (p) REVERT: D 55 GLU cc_start: 0.8422 (mm-30) cc_final: 0.8136 (mm-30) REVERT: D 61 LYS cc_start: 0.9443 (tppt) cc_final: 0.9004 (tptp) REVERT: D 67 LYS cc_start: 0.9102 (mtmm) cc_final: 0.8638 (mppt) REVERT: D 107 MET cc_start: 0.8799 (tpp) cc_final: 0.8434 (tpp) REVERT: D 158 MET cc_start: 0.9354 (tmm) cc_final: 0.9102 (tmm) REVERT: D 168 LYS cc_start: 0.9417 (mttt) cc_final: 0.8853 (mmmm) REVERT: F 43 ARG cc_start: 0.8971 (mtp85) cc_final: 0.8667 (mtp-110) REVERT: F 49 MET cc_start: 0.9387 (mpp) cc_final: 0.8842 (mmm) REVERT: F 106 GLU cc_start: 0.7674 (mp0) cc_final: 0.6627 (mp0) REVERT: F 107 MET cc_start: 0.9174 (tmm) cc_final: 0.8178 (tmm) REVERT: F 108 ARG cc_start: 0.8716 (OUTLIER) cc_final: 0.8366 (ptp-110) REVERT: F 155 TYR cc_start: 0.9217 (t80) cc_final: 0.9002 (t80) REVERT: F 158 MET cc_start: 0.9449 (tmm) cc_final: 0.9196 (tmm) REVERT: F 164 THR cc_start: 0.9016 (m) cc_final: 0.8724 (t) REVERT: G 62 MET cc_start: 0.8946 (tpp) cc_final: 0.8289 (tpt) REVERT: G 82 GLU cc_start: 0.9146 (tp30) cc_final: 0.8754 (mm-30) REVERT: G 107 MET cc_start: 0.9339 (tpp) cc_final: 0.9055 (tpp) REVERT: G 115 ARG cc_start: 0.8859 (ptm160) cc_final: 0.8626 (ptm-80) REVERT: G 167 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.8113 (t0) REVERT: H 38 LYS cc_start: 0.8796 (ptmt) cc_final: 0.8518 (ptpt) REVERT: H 49 MET cc_start: 0.9495 (mmm) cc_final: 0.9130 (mmm) REVERT: H 62 MET cc_start: 0.8552 (tpp) cc_final: 0.8271 (tpp) REVERT: H 87 GLN cc_start: 0.8332 (mt0) cc_final: 0.8090 (mt0) REVERT: H 167 ASP cc_start: 0.8705 (p0) cc_final: 0.7217 (t0) REVERT: I 39 ASP cc_start: 0.9000 (OUTLIER) cc_final: 0.8264 (t70) REVERT: I 49 MET cc_start: 0.8333 (mtm) cc_final: 0.7512 (mtm) REVERT: I 62 MET cc_start: 0.9143 (tpp) cc_final: 0.8818 (tpp) REVERT: I 86 LEU cc_start: 0.9183 (mt) cc_final: 0.8808 (tp) REVERT: I 107 MET cc_start: 0.9370 (tpp) cc_final: 0.9051 (tpp) REVERT: I 134 LYS cc_start: 0.9392 (pptt) cc_final: 0.9016 (ptpp) REVERT: I 158 MET cc_start: 0.8985 (tmm) cc_final: 0.8760 (tmm) REVERT: J 82 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8760 (mm-30) REVERT: J 83 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8800 (ttpp) REVERT: J 158 MET cc_start: 0.9290 (tmm) cc_final: 0.8866 (tmm) REVERT: J 165 MET cc_start: 0.9233 (mtp) cc_final: 0.8376 (ttm) REVERT: J 166 MET cc_start: 0.9210 (mmm) cc_final: 0.8938 (tpt) REVERT: K 87 GLN cc_start: 0.8799 (mt0) cc_final: 0.8166 (mp10) REVERT: K 93 TYR cc_start: 0.9129 (t80) cc_final: 0.8692 (t80) REVERT: K 106 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7660 (pt0) REVERT: K 165 MET cc_start: 0.9231 (mmt) cc_final: 0.8999 (mmm) REVERT: L 62 MET cc_start: 0.9049 (ttp) cc_final: 0.8550 (ttm) REVERT: L 76 ASP cc_start: 0.8785 (t0) cc_final: 0.8461 (t0) REVERT: L 86 LEU cc_start: 0.9529 (tp) cc_final: 0.9198 (tt) REVERT: L 103 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7005 (p0) REVERT: L 106 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7275 (mt-10) REVERT: L 157 ASP cc_start: 0.8328 (OUTLIER) cc_final: 0.8125 (p0) REVERT: M 40 ASP cc_start: 0.8426 (m-30) cc_final: 0.8111 (t0) REVERT: M 62 MET cc_start: 0.8756 (tpt) cc_final: 0.8286 (tpp) REVERT: M 76 ASP cc_start: 0.8947 (t0) cc_final: 0.8742 (t0) REVERT: M 107 MET cc_start: 0.9465 (tpp) cc_final: 0.9146 (tpp) REVERT: M 155 TYR cc_start: 0.8938 (t80) cc_final: 0.8513 (t80) REVERT: M 158 MET cc_start: 0.9123 (tmm) cc_final: 0.8852 (tmm) REVERT: M 165 MET cc_start: 0.8870 (OUTLIER) cc_final: 0.8519 (mtp) REVERT: N 38 LYS cc_start: 0.8700 (mtmt) cc_final: 0.8008 (ptpt) REVERT: N 43 ARG cc_start: 0.8828 (mtp85) cc_final: 0.8603 (mtp85) REVERT: N 67 LYS cc_start: 0.8453 (mmtp) cc_final: 0.8141 (mmtp) REVERT: N 106 GLU cc_start: 0.8389 (mt-10) cc_final: 0.7750 (mt-10) REVERT: N 107 MET cc_start: 0.9154 (tpp) cc_final: 0.8765 (tpp) REVERT: N 132 TYR cc_start: 0.8630 (t80) cc_final: 0.8384 (t80) REVERT: N 165 MET cc_start: 0.9039 (tpp) cc_final: 0.8238 (ttm) REVERT: O 106 GLU cc_start: 0.8397 (mp0) cc_final: 0.7890 (pm20) REVERT: O 115 ARG cc_start: 0.7617 (mmt180) cc_final: 0.7391 (mmt180) REVERT: O 158 MET cc_start: 0.9243 (tmm) cc_final: 0.8579 (tmm) REVERT: P 40 ASP cc_start: 0.7204 (t0) cc_final: 0.6749 (t0) REVERT: P 47 ASP cc_start: 0.9076 (m-30) cc_final: 0.8701 (m-30) REVERT: P 49 MET cc_start: 0.8580 (mtm) cc_final: 0.8338 (mtm) REVERT: P 55 GLU cc_start: 0.8237 (mm-30) cc_final: 0.7604 (mt-10) REVERT: P 62 MET cc_start: 0.8466 (tpp) cc_final: 0.8117 (tpp) REVERT: P 65 ARG cc_start: 0.8745 (ttm-80) cc_final: 0.8465 (mtt180) REVERT: P 76 ASP cc_start: 0.8720 (t0) cc_final: 0.8209 (t0) REVERT: P 80 LEU cc_start: 0.9246 (tp) cc_final: 0.9033 (tp) REVERT: P 93 TYR cc_start: 0.8429 (t80) cc_final: 0.8161 (t80) REVERT: P 107 MET cc_start: 0.8982 (mmm) cc_final: 0.8654 (tpp) REVERT: P 121 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8726 (pt0) REVERT: P 143 ARG cc_start: 0.9106 (pmt-80) cc_final: 0.8849 (pmt-80) REVERT: Q 61 LYS cc_start: 0.9202 (tppp) cc_final: 0.8845 (tptp) REVERT: Q 62 MET cc_start: 0.9007 (tpp) cc_final: 0.8802 (tpt) REVERT: Q 76 ASP cc_start: 0.9060 (m-30) cc_final: 0.8693 (t0) REVERT: R 367 LYS cc_start: 0.8024 (tppp) cc_final: 0.7313 (mmtt) REVERT: T 371 PHE cc_start: 0.8516 (m-80) cc_final: 0.8013 (m-80) REVERT: T 381 MET cc_start: 0.8417 (tmm) cc_final: 0.7681 (tmm) REVERT: U 369 ARG cc_start: 0.8639 (mmt90) cc_final: 0.7252 (mmt90) REVERT: U 376 GLU cc_start: 0.8301 (mm-30) cc_final: 0.7981 (mm-30) REVERT: V 376 GLU cc_start: 0.8367 (mp0) cc_final: 0.8005 (mp0) REVERT: W 371 PHE cc_start: 0.7607 (m-80) cc_final: 0.7387 (m-80) REVERT: X 380 LYS cc_start: 0.9079 (mtpp) cc_final: 0.7995 (ttmm) REVERT: Y 382 SER cc_start: 0.8873 (OUTLIER) cc_final: 0.7811 (p) REVERT: Z 381 MET cc_start: 0.9244 (ttm) cc_final: 0.8547 (tpp) REVERT: a 372 GLN cc_start: 0.8554 (tt0) cc_final: 0.7885 (tm-30) REVERT: b 366 LEU cc_start: 0.8039 (OUTLIER) cc_final: 0.7694 (mt) REVERT: b 369 ARG cc_start: 0.8134 (mmt90) cc_final: 0.7426 (mmm-85) REVERT: b 379 ILE cc_start: 0.9473 (mm) cc_final: 0.9154 (mm) REVERT: e 387 TYR cc_start: 0.8774 (t80) cc_final: 0.8026 (t80) REVERT: f 365 TRP cc_start: 0.8694 (p-90) cc_final: 0.8269 (p-90) REVERT: g 366 LEU cc_start: 0.8722 (OUTLIER) cc_final: 0.8162 (pp) REVERT: g 369 ARG cc_start: 0.8165 (mmt90) cc_final: 0.7544 (mtp85) REVERT: g 381 MET cc_start: 0.8916 (mmp) cc_final: 0.8592 (mmm) REVERT: h 372 GLN cc_start: 0.8351 (tm-30) cc_final: 0.7860 (tm-30) REVERT: h 381 MET cc_start: 0.8178 (mmp) cc_final: 0.7796 (mmp) REVERT: i 381 MET cc_start: 0.7029 (mmm) cc_final: 0.6702 (mmm) REVERT: j 366 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8571 (pp) REVERT: j 381 MET cc_start: 0.9202 (ttm) cc_final: 0.8858 (mmm) REVERT: m 366 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8609 (pp) REVERT: m 370 SER cc_start: 0.8770 (p) cc_final: 0.8522 (t) outliers start: 142 outliers final: 94 residues processed: 1417 average time/residue: 0.2041 time to fit residues: 474.6918 Evaluate side-chains 1397 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1278 time to evaluate : 1.209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 38 ARG Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 191 VAL Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 84 ASP Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 1 residue 186 MET Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 90 LYS Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 77 ASP Chi-restraints excluded: chain 3 residue 83 ASN Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 4 residue 209 THR Chi-restraints excluded: chain 5 residue 10 HIS Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 164 THR Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 6 residue 2 ASP Chi-restraints excluded: chain 6 residue 18 LEU Chi-restraints excluded: chain 7 residue 42 LEU Chi-restraints excluded: chain 7 residue 62 LEU Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 69 GLU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain 9 residue 69 GLU Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AM residue 98 LEU Chi-restraints excluded: chain AN residue 75 SER Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 21 SER Chi-restraints excluded: chain AQ residue 29 LEU Chi-restraints excluded: chain AQ residue 67 LEU Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AR residue 29 LEU Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 42 ILE Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AR residue 98 LEU Chi-restraints excluded: chain AS residue 26 GLN Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AV residue 67 VAL Chi-restraints excluded: chain AW residue 61 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 143 ARG Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 55 ASN Chi-restraints excluded: chain BD residue 59 ASN Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 109 ASN Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 61 LYS Chi-restraints excluded: chain F residue 75 HIS Chi-restraints excluded: chain F residue 108 ARG Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 126 LEU Chi-restraints excluded: chain G residue 166 MET Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain I residue 39 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 83 LYS Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 91 ILE Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 103 ASP Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 157 ASP Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 165 MET Chi-restraints excluded: chain N residue 58 ILE Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Y residue 382 SER Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain a residue 366 LEU Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 388 optimal weight: 1.9990 chunk 496 optimal weight: 1.9990 chunk 69 optimal weight: 10.0000 chunk 431 optimal weight: 7.9990 chunk 148 optimal weight: 2.9990 chunk 47 optimal weight: 9.9990 chunk 473 optimal weight: 0.0870 chunk 235 optimal weight: 40.0000 chunk 78 optimal weight: 1.9990 chunk 465 optimal weight: 4.9990 chunk 329 optimal weight: 4.9990 overall best weight: 1.8166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 49 ASN 3 218 GLN 4 45 GLN AO 18 ASN ** AR 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 48 GLN AY 55 ASN ** AY 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 61 GLN ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 169 GLN I 87 GLN L 169 GLN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3526 r_free = 0.3526 target = 0.096113 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3052 r_free = 0.3052 target = 0.070518 restraints weight = 246565.149| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3104 r_free = 0.3104 target = 0.073223 restraints weight = 107541.786| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.075139 restraints weight = 65156.209| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3163 r_free = 0.3163 target = 0.076392 restraints weight = 46325.293| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3178 r_free = 0.3178 target = 0.077224 restraints weight = 37063.855| |-----------------------------------------------------------------------------| r_work (final): 0.3152 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3153 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3153 r_free = 0.3153 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3153 r_free = 0.3153 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3153 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.5383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 46516 Z= 0.156 Angle : 0.754 13.014 62997 Z= 0.374 Chirality : 0.046 0.270 6948 Planarity : 0.005 0.059 7985 Dihedral : 5.110 76.842 6219 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 11.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 2.91 % Allowed : 25.86 % Favored : 71.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.36 (0.11), residues: 5563 helix: 0.55 (0.10), residues: 2957 sheet: 0.66 (0.21), residues: 496 loop : -1.58 (0.13), residues: 2110 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG c 369 TYR 0.036 0.002 TYR 7 74 PHE 0.033 0.001 PHE 7 6 TRP 0.036 0.001 TRP i 365 HIS 0.006 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00366 (46515) covalent geometry : angle 0.75447 (62995) SS BOND : bond 0.00216 ( 1) SS BOND : angle 0.61596 ( 2) hydrogen bonds : bond 0.03697 ( 2125) hydrogen bonds : angle 4.43261 ( 6147) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1425 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 141 poor density : 1284 time to evaluate : 1.340 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 38 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.7705 (ttm-80) REVERT: 0 116 GLU cc_start: 0.8382 (mm-30) cc_final: 0.8091 (mm-30) REVERT: 0 154 GLU cc_start: 0.9340 (mm-30) cc_final: 0.9033 (mm-30) REVERT: 0 156 LYS cc_start: 0.9186 (ttmt) cc_final: 0.8836 (tppt) REVERT: 0 160 LYS cc_start: 0.9296 (ptpp) cc_final: 0.8861 (pttm) REVERT: 0 186 MET cc_start: 0.8659 (tpp) cc_final: 0.8234 (tpt) REVERT: 1 19 PHE cc_start: 0.8099 (m-10) cc_final: 0.7690 (m-10) REVERT: 1 50 MET cc_start: 0.8914 (ttt) cc_final: 0.8378 (tmm) REVERT: 1 97 ASP cc_start: 0.9727 (t0) cc_final: 0.9334 (m-30) REVERT: 1 105 LYS cc_start: 0.8986 (ptpp) cc_final: 0.8769 (ptpp) REVERT: 1 110 GLU cc_start: 0.8833 (pm20) cc_final: 0.8550 (pm20) REVERT: 1 165 LEU cc_start: 0.9474 (mm) cc_final: 0.9241 (mm) REVERT: 1 166 TYR cc_start: 0.8860 (t80) cc_final: 0.8170 (m-80) REVERT: 1 206 ASP cc_start: 0.9094 (t0) cc_final: 0.8783 (t0) REVERT: 2 29 LYS cc_start: 0.9458 (ttmm) cc_final: 0.9132 (ttmp) REVERT: 2 45 GLN cc_start: 0.8961 (pt0) cc_final: 0.7922 (tp-100) REVERT: 2 76 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8281 (mm-30) REVERT: 2 94 GLU cc_start: 0.9440 (tm-30) cc_final: 0.9135 (pp20) REVERT: 2 105 LYS cc_start: 0.9215 (ttmm) cc_final: 0.8955 (ptmm) REVERT: 2 109 ARG cc_start: 0.8208 (tpt170) cc_final: 0.7635 (tpm170) REVERT: 2 113 GLN cc_start: 0.9040 (tt0) cc_final: 0.8473 (mm-40) REVERT: 2 166 TYR cc_start: 0.9396 (OUTLIER) cc_final: 0.8742 (t80) REVERT: 2 206 ASP cc_start: 0.8818 (t0) cc_final: 0.8400 (t0) REVERT: 3 107 SER cc_start: 0.8242 (t) cc_final: 0.7861 (p) REVERT: 3 116 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8207 (mm-30) REVERT: 3 156 LYS cc_start: 0.9678 (tmtt) cc_final: 0.9458 (ptmm) REVERT: 3 173 ASP cc_start: 0.9279 (t70) cc_final: 0.8926 (t0) REVERT: 3 186 MET cc_start: 0.8514 (ppp) cc_final: 0.8121 (ppp) REVERT: 3 206 ASP cc_start: 0.8832 (t0) cc_final: 0.8164 (t0) REVERT: 3 211 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9112 (pt) REVERT: 3 215 LEU cc_start: 0.9558 (mt) cc_final: 0.9278 (mt) REVERT: 3 220 MET cc_start: 0.7881 (tpp) cc_final: 0.7252 (tpp) REVERT: 4 26 CYS cc_start: 0.9273 (p) cc_final: 0.8460 (p) REVERT: 4 50 MET cc_start: 0.9317 (tmm) cc_final: 0.9094 (tmm) REVERT: 4 62 PHE cc_start: 0.8681 (t80) cc_final: 0.8287 (t80) REVERT: 4 64 MET cc_start: 0.9138 (mmt) cc_final: 0.8591 (mmm) REVERT: 4 68 MET cc_start: 0.9336 (ptp) cc_final: 0.8947 (pmm) REVERT: 4 76 GLU cc_start: 0.8220 (mm-30) cc_final: 0.7798 (mm-30) REVERT: 4 97 ASP cc_start: 0.8927 (m-30) cc_final: 0.8587 (m-30) REVERT: 4 116 GLU cc_start: 0.9297 (mp0) cc_final: 0.8699 (pm20) REVERT: 4 121 LYS cc_start: 0.9404 (mtpp) cc_final: 0.9200 (mmmm) REVERT: 4 178 SER cc_start: 0.9526 (t) cc_final: 0.9259 (p) REVERT: 4 188 MET cc_start: 0.8517 (tpp) cc_final: 0.8178 (tpp) REVERT: 5 95 MET cc_start: 0.9001 (tpp) cc_final: 0.8478 (tpp) REVERT: 5 131 MET cc_start: 0.8678 (ttm) cc_final: 0.8216 (ttm) REVERT: 5 144 VAL cc_start: 0.9537 (OUTLIER) cc_final: 0.9267 (p) REVERT: 5 146 MET cc_start: 0.9124 (tmm) cc_final: 0.8667 (ppp) REVERT: 5 160 MET cc_start: 0.9365 (mpp) cc_final: 0.8978 (mpp) REVERT: 5 176 GLN cc_start: 0.9225 (mm-40) cc_final: 0.8787 (mm-40) REVERT: 6 13 TYR cc_start: 0.8389 (t80) cc_final: 0.7786 (t80) REVERT: 6 67 TYR cc_start: 0.6706 (m-80) cc_final: 0.6174 (m-10) REVERT: 7 10 LYS cc_start: 0.8369 (tptt) cc_final: 0.8167 (tppt) REVERT: 7 49 PHE cc_start: 0.8399 (m-80) cc_final: 0.7713 (m-80) REVERT: 7 61 PHE cc_start: 0.8989 (t80) cc_final: 0.8775 (t80) REVERT: 8 19 SER cc_start: 0.8879 (m) cc_final: 0.8564 (p) REVERT: 8 72 LEU cc_start: 0.9773 (OUTLIER) cc_final: 0.9303 (mm) REVERT: 8 76 ARG cc_start: 0.9239 (mtm180) cc_final: 0.8536 (mtt90) REVERT: 8 77 GLN cc_start: 0.9041 (tp40) cc_final: 0.8454 (tm-30) REVERT: 8 81 LEU cc_start: 0.8887 (tp) cc_final: 0.8427 (tp) REVERT: 9 10 LYS cc_start: 0.9605 (mmmm) cc_final: 0.9051 (mmmm) REVERT: 9 12 LEU cc_start: 0.9527 (mt) cc_final: 0.9146 (mp) REVERT: 9 23 THR cc_start: 0.9502 (p) cc_final: 0.9115 (t) REVERT: 9 52 LYS cc_start: 0.9330 (ttmm) cc_final: 0.8606 (ttpt) REVERT: 9 61 PHE cc_start: 0.9298 (t80) cc_final: 0.8896 (t80) REVERT: 9 74 TYR cc_start: 0.8993 (t80) cc_final: 0.8361 (t80) REVERT: A 38 LYS cc_start: 0.8854 (mtmt) cc_final: 0.8477 (pttt) REVERT: A 87 GLN cc_start: 0.8841 (mt0) cc_final: 0.8557 (mt0) REVERT: A 107 MET cc_start: 0.9142 (tpt) cc_final: 0.8521 (tpt) REVERT: A 127 LYS cc_start: 0.9305 (mtmm) cc_final: 0.8893 (mtmm) REVERT: A 155 TYR cc_start: 0.9278 (t80) cc_final: 0.8849 (t80) REVERT: A 158 MET cc_start: 0.9344 (tmm) cc_final: 0.9002 (tmm) REVERT: A 165 MET cc_start: 0.9364 (mmm) cc_final: 0.9011 (ttm) REVERT: AM 87 LEU cc_start: 0.9540 (mm) cc_final: 0.9274 (tp) REVERT: AM 98 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8646 (mm) REVERT: AN 47 ASP cc_start: 0.9343 (m-30) cc_final: 0.9136 (m-30) REVERT: AN 87 LEU cc_start: 0.9343 (mt) cc_final: 0.8900 (mt) REVERT: AO 22 MET cc_start: 0.8464 (mmp) cc_final: 0.8253 (tpp) REVERT: AO 49 GLN cc_start: 0.9250 (tp-100) cc_final: 0.9007 (tp-100) REVERT: AO 69 ILE cc_start: 0.9154 (tp) cc_final: 0.8794 (tp) REVERT: AO 72 GLU cc_start: 0.9372 (pp20) cc_final: 0.9024 (pp20) REVERT: AO 73 MET cc_start: 0.8562 (mmt) cc_final: 0.8171 (mmt) REVERT: AO 83 MET cc_start: 0.9334 (tpp) cc_final: 0.8889 (tmm) REVERT: AO 99 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.7782 (mm) REVERT: AP 26 ILE cc_start: 0.8636 (pt) cc_final: 0.8067 (mt) REVERT: AP 31 ASP cc_start: 0.8561 (t0) cc_final: 0.7966 (t0) REVERT: AP 48 LYS cc_start: 0.9033 (ttmm) cc_final: 0.8776 (tppp) REVERT: AP 55 ILE cc_start: 0.8718 (mm) cc_final: 0.8345 (pt) REVERT: AP 66 GLU cc_start: 0.9144 (mt-10) cc_final: 0.8338 (mp0) REVERT: AQ 47 ASP cc_start: 0.8996 (m-30) cc_final: 0.8443 (p0) REVERT: AQ 67 LEU cc_start: 0.9374 (OUTLIER) cc_final: 0.9092 (mm) REVERT: AQ 69 ILE cc_start: 0.8600 (OUTLIER) cc_final: 0.7842 (tp) REVERT: AQ 72 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8294 (mp0) REVERT: AR 54 ARG cc_start: 0.8193 (mtp-110) cc_final: 0.7971 (ttm170) REVERT: AR 63 ASP cc_start: 0.7280 (t0) cc_final: 0.6981 (t70) REVERT: AR 71 GLN cc_start: 0.9320 (tm-30) cc_final: 0.8536 (tm-30) REVERT: AR 72 GLU cc_start: 0.8993 (tp30) cc_final: 0.8679 (tm-30) REVERT: AR 73 MET cc_start: 0.9404 (mpp) cc_final: 0.8236 (tpp) REVERT: AR 76 ASP cc_start: 0.8819 (m-30) cc_final: 0.7869 (m-30) REVERT: AR 87 LEU cc_start: 0.9303 (mm) cc_final: 0.9009 (pp) REVERT: AS 26 GLN cc_start: 0.6831 (OUTLIER) cc_final: 0.6577 (pm20) REVERT: AS 50 LYS cc_start: 0.8760 (tptt) cc_final: 0.8374 (ptmm) REVERT: AS 51 LEU cc_start: 0.9504 (tt) cc_final: 0.9022 (pp) REVERT: AT 47 TYR cc_start: 0.9157 (t80) cc_final: 0.8621 (t80) REVERT: AT 48 GLN cc_start: 0.8539 (tp40) cc_final: 0.7937 (tp40) REVERT: AT 56 LEU cc_start: 0.9075 (mm) cc_final: 0.8746 (mt) REVERT: AT 61 GLN cc_start: 0.9461 (pp30) cc_final: 0.8803 (pp30) REVERT: AT 70 ASP cc_start: 0.9298 (OUTLIER) cc_final: 0.9095 (m-30) REVERT: AT 72 ASP cc_start: 0.9040 (m-30) cc_final: 0.8208 (p0) REVERT: AU 38 PRO cc_start: 0.6144 (Cg_endo) cc_final: 0.5834 (Cg_exo) REVERT: AU 52 SER cc_start: 0.8982 (m) cc_final: 0.8675 (p) REVERT: AU 66 LYS cc_start: 0.9423 (tptp) cc_final: 0.9084 (tppp) REVERT: AU 77 GLN cc_start: 0.9415 (tp-100) cc_final: 0.9214 (tp-100) REVERT: AV 47 TYR cc_start: 0.8920 (t80) cc_final: 0.8646 (t80) REVERT: AV 53 GLU cc_start: 0.8639 (mp0) cc_final: 0.7776 (mp0) REVERT: AV 54 TYR cc_start: 0.9015 (t80) cc_final: 0.8437 (t80) REVERT: AV 61 GLN cc_start: 0.8882 (tp40) cc_final: 0.8260 (tm-30) REVERT: AV 69 LYS cc_start: 0.9269 (tttt) cc_final: 0.8973 (tttt) REVERT: AW 47 TYR cc_start: 0.8681 (t80) cc_final: 0.8427 (t80) REVERT: AW 58 ARG cc_start: 0.8490 (mmt-90) cc_final: 0.7954 (mmt180) REVERT: AW 61 GLN cc_start: 0.9014 (OUTLIER) cc_final: 0.8664 (pp30) REVERT: AW 70 ASP cc_start: 0.9544 (m-30) cc_final: 0.9190 (m-30) REVERT: AX 68 PHE cc_start: 0.7889 (m-80) cc_final: 0.7395 (m-10) REVERT: AZ 8 TYR cc_start: 0.8699 (t80) cc_final: 0.8201 (t80) REVERT: AZ 63 ASN cc_start: 0.8836 (m-40) cc_final: 0.8496 (m-40) REVERT: AZ 66 LYS cc_start: 0.9219 (tppt) cc_final: 0.8993 (ptpt) REVERT: B 62 MET cc_start: 0.9116 (tpp) cc_final: 0.8768 (tpp) REVERT: B 102 TYR cc_start: 0.9411 (m-80) cc_final: 0.9188 (m-10) REVERT: B 103 ASP cc_start: 0.9007 (p0) cc_final: 0.8425 (p0) REVERT: B 115 ARG cc_start: 0.8756 (mtp-110) cc_final: 0.8284 (ttm110) REVERT: B 165 MET cc_start: 0.9055 (tpp) cc_final: 0.8304 (mtt) REVERT: BA 61 GLN cc_start: 0.9135 (pp30) cc_final: 0.8719 (pp30) REVERT: BA 79 PHE cc_start: 0.9058 (m-80) cc_final: 0.7904 (m-80) REVERT: BA 80 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7853 (ptt-90) REVERT: BB 70 ASP cc_start: 0.9251 (t70) cc_final: 0.8840 (p0) REVERT: BB 75 ILE cc_start: 0.9466 (pt) cc_final: 0.9180 (pt) REVERT: BD 59 ASN cc_start: 0.6558 (OUTLIER) cc_final: 0.6063 (m110) REVERT: C 40 ASP cc_start: 0.9049 (m-30) cc_final: 0.8608 (m-30) REVERT: C 67 LYS cc_start: 0.8937 (mmmm) cc_final: 0.8109 (mmmm) REVERT: C 102 TYR cc_start: 0.8641 (m-80) cc_final: 0.8229 (m-10) REVERT: C 107 MET cc_start: 0.9181 (tpt) cc_final: 0.8901 (tpp) REVERT: C 165 MET cc_start: 0.8919 (mmm) cc_final: 0.8251 (tmm) REVERT: C 168 LYS cc_start: 0.7319 (tmtt) cc_final: 0.7100 (tmtt) REVERT: D 40 ASP cc_start: 0.8427 (m-30) cc_final: 0.7855 (m-30) REVERT: D 41 SER cc_start: 0.8978 (p) cc_final: 0.8504 (p) REVERT: D 61 LYS cc_start: 0.9443 (tppt) cc_final: 0.9099 (tptp) REVERT: D 62 MET cc_start: 0.8506 (tpt) cc_final: 0.8303 (tpp) REVERT: D 67 LYS cc_start: 0.9121 (mtmm) cc_final: 0.8645 (mppt) REVERT: D 97 GLN cc_start: 0.8957 (mp10) cc_final: 0.8034 (mp10) REVERT: D 107 MET cc_start: 0.8842 (tpp) cc_final: 0.8436 (tpp) REVERT: D 158 MET cc_start: 0.9401 (tmm) cc_final: 0.9116 (tmm) REVERT: D 168 LYS cc_start: 0.9458 (mttt) cc_final: 0.8947 (mmmm) REVERT: F 49 MET cc_start: 0.9411 (mpp) cc_final: 0.9029 (mmm) REVERT: F 62 MET cc_start: 0.7724 (tmm) cc_final: 0.7494 (tmm) REVERT: F 106 GLU cc_start: 0.7670 (mp0) cc_final: 0.6521 (mp0) REVERT: F 107 MET cc_start: 0.9221 (tmm) cc_final: 0.8194 (tmm) REVERT: F 155 TYR cc_start: 0.9230 (t80) cc_final: 0.9024 (t80) REVERT: F 158 MET cc_start: 0.9459 (tmm) cc_final: 0.9183 (tmm) REVERT: F 164 THR cc_start: 0.9073 (m) cc_final: 0.8772 (t) REVERT: G 62 MET cc_start: 0.8913 (tpp) cc_final: 0.8244 (tpt) REVERT: G 82 GLU cc_start: 0.9155 (tp30) cc_final: 0.8745 (mm-30) REVERT: G 107 MET cc_start: 0.9357 (tpp) cc_final: 0.9126 (tpp) REVERT: G 115 ARG cc_start: 0.8911 (ptm160) cc_final: 0.8596 (ptm-80) REVERT: G 167 ASP cc_start: 0.8451 (OUTLIER) cc_final: 0.8190 (t0) REVERT: H 38 LYS cc_start: 0.8794 (ptmt) cc_final: 0.8438 (ptpt) REVERT: H 49 MET cc_start: 0.9541 (mmm) cc_final: 0.9190 (mmm) REVERT: H 62 MET cc_start: 0.8536 (tpp) cc_final: 0.8267 (tpp) REVERT: I 39 ASP cc_start: 0.9026 (OUTLIER) cc_final: 0.8286 (t70) REVERT: I 49 MET cc_start: 0.8447 (mtm) cc_final: 0.7710 (mtm) REVERT: I 62 MET cc_start: 0.9229 (tpp) cc_final: 0.8981 (tpp) REVERT: I 65 ARG cc_start: 0.9107 (mtt-85) cc_final: 0.8824 (mtt180) REVERT: I 86 LEU cc_start: 0.9199 (mt) cc_final: 0.8824 (tp) REVERT: I 87 GLN cc_start: 0.9007 (OUTLIER) cc_final: 0.8682 (mt0) REVERT: I 107 MET cc_start: 0.9375 (tpp) cc_final: 0.9062 (tpp) REVERT: I 134 LYS cc_start: 0.9419 (pptt) cc_final: 0.9013 (ptpp) REVERT: J 55 GLU cc_start: 0.8948 (mp0) cc_final: 0.7909 (mm-30) REVERT: J 67 LYS cc_start: 0.9101 (mtpt) cc_final: 0.8612 (mtmm) REVERT: J 82 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8755 (mm-30) REVERT: J 158 MET cc_start: 0.9377 (tmm) cc_final: 0.8955 (tmm) REVERT: J 165 MET cc_start: 0.9283 (mtp) cc_final: 0.8392 (ttm) REVERT: J 166 MET cc_start: 0.9187 (mmm) cc_final: 0.8928 (tpt) REVERT: K 87 GLN cc_start: 0.8633 (mt0) cc_final: 0.7883 (mp10) REVERT: K 93 TYR cc_start: 0.9176 (t80) cc_final: 0.8699 (t80) REVERT: K 106 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7741 (pt0) REVERT: K 165 MET cc_start: 0.9160 (mmt) cc_final: 0.8937 (mmm) REVERT: L 62 MET cc_start: 0.9035 (ttp) cc_final: 0.8551 (ttm) REVERT: L 76 ASP cc_start: 0.8872 (t0) cc_final: 0.8617 (t0) REVERT: L 86 LEU cc_start: 0.9530 (tp) cc_final: 0.9212 (tt) REVERT: L 103 ASP cc_start: 0.8075 (OUTLIER) cc_final: 0.7072 (p0) REVERT: L 106 GLU cc_start: 0.7726 (mt-10) cc_final: 0.7273 (mt-10) REVERT: M 40 ASP cc_start: 0.8393 (m-30) cc_final: 0.8088 (t0) REVERT: M 62 MET cc_start: 0.8945 (tpt) cc_final: 0.8634 (tpp) REVERT: M 76 ASP cc_start: 0.9000 (t0) cc_final: 0.8786 (t0) REVERT: M 155 TYR cc_start: 0.8972 (t80) cc_final: 0.8480 (t80) REVERT: M 158 MET cc_start: 0.9165 (tmm) cc_final: 0.8757 (tmm) REVERT: M 165 MET cc_start: 0.8898 (OUTLIER) cc_final: 0.8570 (mtp) REVERT: N 38 LYS cc_start: 0.8736 (mtmt) cc_final: 0.8021 (ptpt) REVERT: N 67 LYS cc_start: 0.8615 (mmtp) cc_final: 0.8357 (mmtp) REVERT: N 106 GLU cc_start: 0.8643 (mt-10) cc_final: 0.7962 (mt-10) REVERT: N 107 MET cc_start: 0.9157 (tpp) cc_final: 0.8760 (tpp) REVERT: O 106 GLU cc_start: 0.8476 (mp0) cc_final: 0.7957 (pm20) REVERT: O 115 ARG cc_start: 0.7641 (mmt180) cc_final: 0.7182 (mmt180) REVERT: P 40 ASP cc_start: 0.7462 (t0) cc_final: 0.7160 (t0) REVERT: P 47 ASP cc_start: 0.9083 (m-30) cc_final: 0.8693 (m-30) REVERT: P 49 MET cc_start: 0.8669 (mtm) cc_final: 0.8433 (mtm) REVERT: P 62 MET cc_start: 0.8495 (tpp) cc_final: 0.8180 (tpp) REVERT: P 65 ARG cc_start: 0.8770 (ttm-80) cc_final: 0.8465 (mmm-85) REVERT: P 76 ASP cc_start: 0.8758 (t0) cc_final: 0.8261 (t0) REVERT: P 80 LEU cc_start: 0.9267 (tp) cc_final: 0.8987 (tp) REVERT: P 93 TYR cc_start: 0.8461 (t80) cc_final: 0.8195 (t80) REVERT: P 107 MET cc_start: 0.8961 (mmm) cc_final: 0.8590 (tpp) REVERT: P 121 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8728 (pt0) REVERT: P 143 ARG cc_start: 0.9218 (pmt-80) cc_final: 0.8951 (pmt-80) REVERT: Q 61 LYS cc_start: 0.9199 (tppp) cc_final: 0.8950 (tmtt) REVERT: Q 76 ASP cc_start: 0.9025 (m-30) cc_final: 0.8698 (t0) REVERT: Q 155 TYR cc_start: 0.8910 (t80) cc_final: 0.8629 (t80) REVERT: R 367 LYS cc_start: 0.8244 (tppp) cc_final: 0.7669 (mmtt) REVERT: T 371 PHE cc_start: 0.8463 (m-80) cc_final: 0.8009 (m-80) REVERT: U 369 ARG cc_start: 0.8671 (mmt90) cc_final: 0.7158 (mmt90) REVERT: U 376 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8136 (mm-30) REVERT: Y 382 SER cc_start: 0.8675 (OUTLIER) cc_final: 0.8012 (p) REVERT: Z 381 MET cc_start: 0.9197 (ttm) cc_final: 0.8621 (tpp) REVERT: a 372 GLN cc_start: 0.8608 (tt0) cc_final: 0.7904 (tm-30) REVERT: b 366 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7752 (mt) REVERT: b 369 ARG cc_start: 0.8258 (mmt90) cc_final: 0.7551 (mmm-85) REVERT: b 379 ILE cc_start: 0.9492 (mm) cc_final: 0.9198 (mm) REVERT: e 387 TYR cc_start: 0.8832 (t80) cc_final: 0.8054 (t80) REVERT: f 365 TRP cc_start: 0.8671 (p-90) cc_final: 0.8334 (p-90) REVERT: g 366 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8218 (pp) REVERT: h 372 GLN cc_start: 0.8346 (tm-30) cc_final: 0.7776 (tm-30) REVERT: i 371 PHE cc_start: 0.8045 (m-10) cc_final: 0.7691 (m-10) REVERT: i 381 MET cc_start: 0.7074 (mmm) cc_final: 0.6764 (mmm) REVERT: j 366 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8596 (pp) REVERT: m 366 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8637 (pp) outliers start: 141 outliers final: 95 residues processed: 1351 average time/residue: 0.1835 time to fit residues: 408.0387 Evaluate side-chains 1373 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1253 time to evaluate : 1.000 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 38 ARG Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 188 MET Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 84 ASP Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 1 residue 170 VAL Chi-restraints excluded: chain 1 residue 186 MET Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 90 LYS Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 49 ASN Chi-restraints excluded: chain 3 residue 83 ASN Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 4 residue 209 THR Chi-restraints excluded: chain 5 residue 10 HIS Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 144 VAL Chi-restraints excluded: chain 5 residue 164 THR Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 7 residue 42 LEU Chi-restraints excluded: chain 7 residue 62 LEU Chi-restraints excluded: chain 8 residue 3 ASP Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 69 GLU Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain 9 residue 69 GLU Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AM residue 98 LEU Chi-restraints excluded: chain AO residue 18 ASN Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 98 LEU Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 19 ILE Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 21 SER Chi-restraints excluded: chain AQ residue 67 LEU Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AQ residue 72 GLU Chi-restraints excluded: chain AR residue 26 ILE Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 42 ILE Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AS residue 26 GLN Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AT residue 39 SER Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AV residue 67 VAL Chi-restraints excluded: chain AW residue 61 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain B residue 58 ILE Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 80 ARG Chi-restraints excluded: chain BD residue 59 ASN Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 154 VAL Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 109 ASN Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 61 LYS Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 49 MET Chi-restraints excluded: chain G residue 126 LEU Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain I residue 39 ASP Chi-restraints excluded: chain I residue 87 GLN Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 91 ILE Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 103 ASP Chi-restraints excluded: chain L residue 107 MET Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 165 MET Chi-restraints excluded: chain N residue 58 ILE Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Y residue 382 SER Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 171 optimal weight: 0.0050 chunk 336 optimal weight: 8.9990 chunk 128 optimal weight: 0.3980 chunk 114 optimal weight: 0.9980 chunk 328 optimal weight: 0.7980 chunk 57 optimal weight: 10.0000 chunk 417 optimal weight: 5.9990 chunk 155 optimal weight: 3.9990 chunk 282 optimal weight: 5.9990 chunk 178 optimal weight: 3.9990 chunk 409 optimal weight: 9.9990 overall best weight: 1.2396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 218 GLN AO 18 ASN ** AR 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 61 GLN ** AW 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 78 ASN ** BC 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 61 GLN ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 87 GLN I 87 GLN L 169 GLN ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3533 r_free = 0.3533 target = 0.096459 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3066 r_free = 0.3066 target = 0.071028 restraints weight = 233114.559| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3117 r_free = 0.3117 target = 0.073747 restraints weight = 103922.530| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.075568 restraints weight = 63251.071| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3174 r_free = 0.3174 target = 0.076801 restraints weight = 45517.746| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.077479 restraints weight = 36586.109| |-----------------------------------------------------------------------------| r_work (final): 0.3164 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3163 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3163 r_free = 0.3163 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3163 r_free = 0.3163 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3163 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8225 moved from start: 0.5508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 46516 Z= 0.141 Angle : 0.770 12.922 62997 Z= 0.380 Chirality : 0.046 0.289 6948 Planarity : 0.004 0.058 7985 Dihedral : 5.112 77.382 6219 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 11.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 2.76 % Allowed : 26.25 % Favored : 70.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.32 (0.11), residues: 5563 helix: 0.58 (0.10), residues: 2957 sheet: 0.75 (0.21), residues: 496 loop : -1.57 (0.13), residues: 2110 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG c 369 TYR 0.042 0.002 TYR 7 74 PHE 0.032 0.001 PHE 8 49 TRP 0.038 0.001 TRP i 365 HIS 0.006 0.001 HIS Q 75 Details of bonding type rmsd covalent geometry : bond 0.00334 (46515) covalent geometry : angle 0.77035 (62995) SS BOND : bond 0.00310 ( 1) SS BOND : angle 0.30973 ( 2) hydrogen bonds : bond 0.03627 ( 2125) hydrogen bonds : angle 4.40522 ( 6147) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11126 Ramachandran restraints generated. 5563 Oldfield, 0 Emsley, 5563 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1421 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 134 poor density : 1287 time to evaluate : 0.975 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 38 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.7758 (ttm-80) REVERT: 0 93 ASP cc_start: 0.9184 (t0) cc_final: 0.8950 (t0) REVERT: 0 97 ASP cc_start: 0.8562 (m-30) cc_final: 0.8125 (m-30) REVERT: 0 116 GLU cc_start: 0.8415 (mm-30) cc_final: 0.8073 (mm-30) REVERT: 0 156 LYS cc_start: 0.9179 (ttmt) cc_final: 0.8938 (tppt) REVERT: 0 160 LYS cc_start: 0.9234 (ptpp) cc_final: 0.8782 (pttm) REVERT: 0 186 MET cc_start: 0.8663 (tpp) cc_final: 0.8222 (tpt) REVERT: 1 19 PHE cc_start: 0.8130 (m-10) cc_final: 0.7741 (m-80) REVERT: 1 44 GLN cc_start: 0.8645 (mp10) cc_final: 0.8310 (mp10) REVERT: 1 50 MET cc_start: 0.9051 (ttt) cc_final: 0.8428 (tmm) REVERT: 1 97 ASP cc_start: 0.9725 (t0) cc_final: 0.9327 (m-30) REVERT: 1 110 GLU cc_start: 0.8846 (pm20) cc_final: 0.8558 (pm20) REVERT: 1 161 ILE cc_start: 0.9328 (pt) cc_final: 0.9041 (mp) REVERT: 1 165 LEU cc_start: 0.9433 (mm) cc_final: 0.9102 (mm) REVERT: 1 166 TYR cc_start: 0.8857 (t80) cc_final: 0.8217 (m-80) REVERT: 1 206 ASP cc_start: 0.9090 (t0) cc_final: 0.8767 (t0) REVERT: 2 29 LYS cc_start: 0.9459 (ttmm) cc_final: 0.9107 (ttmp) REVERT: 2 30 PHE cc_start: 0.9135 (m-80) cc_final: 0.8776 (m-10) REVERT: 2 45 GLN cc_start: 0.8949 (pt0) cc_final: 0.7915 (tp-100) REVERT: 2 76 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8276 (mm-30) REVERT: 2 94 GLU cc_start: 0.9439 (tm-30) cc_final: 0.9118 (pp20) REVERT: 2 105 LYS cc_start: 0.9211 (ttmm) cc_final: 0.8961 (ptmm) REVERT: 2 109 ARG cc_start: 0.8206 (tpt170) cc_final: 0.7460 (tpm170) REVERT: 2 113 GLN cc_start: 0.9040 (tt0) cc_final: 0.8493 (mm-40) REVERT: 2 166 TYR cc_start: 0.9387 (OUTLIER) cc_final: 0.8712 (t80) REVERT: 2 206 ASP cc_start: 0.8942 (t0) cc_final: 0.8564 (t0) REVERT: 3 107 SER cc_start: 0.8186 (t) cc_final: 0.7763 (p) REVERT: 3 116 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8250 (mm-30) REVERT: 3 156 LYS cc_start: 0.9682 (tmtt) cc_final: 0.9477 (ptmm) REVERT: 3 173 ASP cc_start: 0.9288 (t70) cc_final: 0.8960 (t0) REVERT: 3 206 ASP cc_start: 0.8884 (t0) cc_final: 0.8422 (t0) REVERT: 3 211 LEU cc_start: 0.9429 (OUTLIER) cc_final: 0.9091 (pt) REVERT: 3 215 LEU cc_start: 0.9545 (mt) cc_final: 0.9287 (mt) REVERT: 4 26 CYS cc_start: 0.9221 (p) cc_final: 0.8383 (p) REVERT: 4 50 MET cc_start: 0.9293 (tmm) cc_final: 0.9072 (tmm) REVERT: 4 62 PHE cc_start: 0.8688 (t80) cc_final: 0.8251 (t80) REVERT: 4 64 MET cc_start: 0.9122 (mmt) cc_final: 0.8562 (mmm) REVERT: 4 68 MET cc_start: 0.9329 (ptp) cc_final: 0.8948 (pmm) REVERT: 4 97 ASP cc_start: 0.8931 (m-30) cc_final: 0.8589 (m-30) REVERT: 4 131 VAL cc_start: 0.8841 (t) cc_final: 0.8614 (m) REVERT: 4 178 SER cc_start: 0.9521 (t) cc_final: 0.9257 (p) REVERT: 4 188 MET cc_start: 0.8414 (tpp) cc_final: 0.8077 (tpp) REVERT: 5 95 MET cc_start: 0.8971 (tpp) cc_final: 0.8459 (tpp) REVERT: 5 144 VAL cc_start: 0.9525 (OUTLIER) cc_final: 0.9254 (p) REVERT: 5 146 MET cc_start: 0.9100 (tmm) cc_final: 0.8655 (ppp) REVERT: 5 160 MET cc_start: 0.9358 (mpp) cc_final: 0.8977 (mpp) REVERT: 5 176 GLN cc_start: 0.9283 (mm-40) cc_final: 0.8823 (mm-40) REVERT: 6 67 TYR cc_start: 0.6711 (m-80) cc_final: 0.6213 (m-10) REVERT: 7 10 LYS cc_start: 0.8403 (tptt) cc_final: 0.8122 (tppt) REVERT: 7 49 PHE cc_start: 0.8384 (m-80) cc_final: 0.7759 (m-10) REVERT: 8 19 SER cc_start: 0.9066 (m) cc_final: 0.8558 (p) REVERT: 8 72 LEU cc_start: 0.9777 (OUTLIER) cc_final: 0.9296 (mm) REVERT: 8 76 ARG cc_start: 0.9266 (mtm180) cc_final: 0.8472 (mtt90) REVERT: 8 77 GLN cc_start: 0.9039 (tp40) cc_final: 0.8450 (tm-30) REVERT: 8 81 LEU cc_start: 0.8937 (tp) cc_final: 0.8536 (tp) REVERT: 9 6 PHE cc_start: 0.9263 (t80) cc_final: 0.8997 (t80) REVERT: 9 10 LYS cc_start: 0.9604 (mmmm) cc_final: 0.9057 (mmmm) REVERT: 9 12 LEU cc_start: 0.9515 (mt) cc_final: 0.9153 (mp) REVERT: 9 23 THR cc_start: 0.9501 (p) cc_final: 0.9112 (t) REVERT: 9 52 LYS cc_start: 0.9354 (ttmm) cc_final: 0.8883 (ttpt) REVERT: 9 61 PHE cc_start: 0.9269 (t80) cc_final: 0.8865 (t80) REVERT: 9 74 TYR cc_start: 0.8972 (t80) cc_final: 0.8391 (t80) REVERT: A 38 LYS cc_start: 0.8866 (mtmt) cc_final: 0.8487 (pttt) REVERT: A 107 MET cc_start: 0.9179 (tpt) cc_final: 0.8530 (tpt) REVERT: A 127 LYS cc_start: 0.9298 (mtmm) cc_final: 0.8873 (mtmm) REVERT: A 155 TYR cc_start: 0.9257 (t80) cc_final: 0.8858 (t80) REVERT: A 158 MET cc_start: 0.9353 (tmm) cc_final: 0.8988 (tmm) REVERT: A 165 MET cc_start: 0.9353 (mmm) cc_final: 0.8980 (ttm) REVERT: AM 87 LEU cc_start: 0.9533 (mm) cc_final: 0.9275 (tp) REVERT: AM 98 LEU cc_start: 0.8954 (OUTLIER) cc_final: 0.8633 (mm) REVERT: AN 47 ASP cc_start: 0.9254 (m-30) cc_final: 0.9025 (m-30) REVERT: AN 87 LEU cc_start: 0.9329 (mt) cc_final: 0.8928 (mt) REVERT: AO 22 MET cc_start: 0.8467 (mmp) cc_final: 0.8172 (tpp) REVERT: AO 49 GLN cc_start: 0.9257 (tp-100) cc_final: 0.9013 (tp-100) REVERT: AO 69 ILE cc_start: 0.9051 (tp) cc_final: 0.8658 (tp) REVERT: AO 72 GLU cc_start: 0.9368 (pp20) cc_final: 0.9022 (pp20) REVERT: AO 73 MET cc_start: 0.8561 (mmt) cc_final: 0.8173 (mmt) REVERT: AO 83 MET cc_start: 0.9321 (tpp) cc_final: 0.8878 (tmm) REVERT: AO 99 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8048 (mm) REVERT: AP 26 ILE cc_start: 0.8580 (pt) cc_final: 0.8023 (mt) REVERT: AP 31 ASP cc_start: 0.8335 (t0) cc_final: 0.7798 (t0) REVERT: AP 48 LYS cc_start: 0.9117 (ttmm) cc_final: 0.8821 (tppp) REVERT: AP 55 ILE cc_start: 0.8706 (mm) cc_final: 0.8328 (pt) REVERT: AP 66 GLU cc_start: 0.9122 (mt-10) cc_final: 0.8332 (mp0) REVERT: AQ 47 ASP cc_start: 0.9010 (m-30) cc_final: 0.8458 (p0) REVERT: AQ 67 LEU cc_start: 0.9366 (OUTLIER) cc_final: 0.9093 (mm) REVERT: AQ 69 ILE cc_start: 0.8515 (OUTLIER) cc_final: 0.7791 (tp) REVERT: AQ 72 GLU cc_start: 0.8527 (mm-30) cc_final: 0.8293 (mp0) REVERT: AR 54 ARG cc_start: 0.8179 (mtp-110) cc_final: 0.7947 (ttm170) REVERT: AR 63 ASP cc_start: 0.7265 (t0) cc_final: 0.6968 (t70) REVERT: AR 72 GLU cc_start: 0.9004 (tp30) cc_final: 0.8062 (tm-30) REVERT: AR 73 MET cc_start: 0.9404 (mpp) cc_final: 0.9172 (mmp) REVERT: AR 76 ASP cc_start: 0.8852 (m-30) cc_final: 0.7788 (m-30) REVERT: AR 87 LEU cc_start: 0.9297 (mm) cc_final: 0.9005 (pp) REVERT: AS 50 LYS cc_start: 0.8782 (tptt) cc_final: 0.8163 (ttmm) REVERT: AS 51 LEU cc_start: 0.9681 (tt) cc_final: 0.9425 (pp) REVERT: AT 47 TYR cc_start: 0.9149 (t80) cc_final: 0.8614 (t80) REVERT: AT 48 GLN cc_start: 0.8441 (tp40) cc_final: 0.7788 (tp40) REVERT: AT 56 LEU cc_start: 0.9094 (mm) cc_final: 0.8810 (mt) REVERT: AT 61 GLN cc_start: 0.9477 (pp30) cc_final: 0.8817 (pp30) REVERT: AT 70 ASP cc_start: 0.9250 (OUTLIER) cc_final: 0.9031 (m-30) REVERT: AT 72 ASP cc_start: 0.8990 (m-30) cc_final: 0.8122 (p0) REVERT: AU 38 PRO cc_start: 0.5903 (Cg_endo) cc_final: 0.5617 (Cg_exo) REVERT: AU 52 SER cc_start: 0.8850 (m) cc_final: 0.8493 (p) REVERT: AU 66 LYS cc_start: 0.9398 (tptp) cc_final: 0.8544 (tppt) REVERT: AU 69 LYS cc_start: 0.9436 (tmtt) cc_final: 0.9163 (tmmt) REVERT: AV 40 ASP cc_start: 0.8047 (t0) cc_final: 0.7777 (t70) REVERT: AV 47 TYR cc_start: 0.8916 (t80) cc_final: 0.8640 (t80) REVERT: AV 53 GLU cc_start: 0.8816 (mp0) cc_final: 0.8090 (mp0) REVERT: AV 54 TYR cc_start: 0.9021 (t80) cc_final: 0.8446 (t80) REVERT: AV 61 GLN cc_start: 0.9006 (tp40) cc_final: 0.8437 (tm-30) REVERT: AV 69 LYS cc_start: 0.9376 (tttt) cc_final: 0.9070 (tttt) REVERT: AW 47 TYR cc_start: 0.8731 (t80) cc_final: 0.8497 (t80) REVERT: AW 58 ARG cc_start: 0.8477 (mmt-90) cc_final: 0.7949 (mmt180) REVERT: AW 59 ASN cc_start: 0.8857 (p0) cc_final: 0.8633 (p0) REVERT: AW 61 GLN cc_start: 0.9003 (OUTLIER) cc_final: 0.8643 (pp30) REVERT: AW 70 ASP cc_start: 0.9575 (m-30) cc_final: 0.9226 (m-30) REVERT: AX 68 PHE cc_start: 0.7884 (m-80) cc_final: 0.7383 (m-10) REVERT: AZ 8 TYR cc_start: 0.8689 (t80) cc_final: 0.8235 (t80) REVERT: AZ 63 ASN cc_start: 0.8809 (m-40) cc_final: 0.8470 (m-40) REVERT: AZ 66 LYS cc_start: 0.9221 (tppt) cc_final: 0.8978 (ptpt) REVERT: B 62 MET cc_start: 0.9063 (tpp) cc_final: 0.8750 (tpp) REVERT: B 102 TYR cc_start: 0.9400 (m-80) cc_final: 0.9141 (m-10) REVERT: B 103 ASP cc_start: 0.8988 (p0) cc_final: 0.8424 (p0) REVERT: B 115 ARG cc_start: 0.8735 (mtp-110) cc_final: 0.8261 (ttm110) REVERT: B 165 MET cc_start: 0.9042 (tpp) cc_final: 0.8289 (mtt) REVERT: BA 61 GLN cc_start: 0.9175 (pp30) cc_final: 0.8707 (pp30) REVERT: BA 79 PHE cc_start: 0.8906 (m-80) cc_final: 0.7763 (m-80) REVERT: BA 80 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.7870 (ptt-90) REVERT: BB 70 ASP cc_start: 0.9213 (t70) cc_final: 0.8795 (p0) REVERT: BB 75 ILE cc_start: 0.9569 (pt) cc_final: 0.9310 (pt) REVERT: BD 59 ASN cc_start: 0.6593 (OUTLIER) cc_final: 0.6156 (m110) REVERT: C 40 ASP cc_start: 0.9069 (m-30) cc_final: 0.8833 (m-30) REVERT: C 62 MET cc_start: 0.8283 (tmm) cc_final: 0.8001 (tmm) REVERT: C 102 TYR cc_start: 0.8568 (m-80) cc_final: 0.8178 (m-10) REVERT: C 165 MET cc_start: 0.8805 (mmm) cc_final: 0.8174 (tmm) REVERT: C 168 LYS cc_start: 0.7309 (tmtt) cc_final: 0.7100 (tmtt) REVERT: D 40 ASP cc_start: 0.8401 (m-30) cc_final: 0.7854 (m-30) REVERT: D 41 SER cc_start: 0.8936 (p) cc_final: 0.8476 (p) REVERT: D 61 LYS cc_start: 0.9438 (tppt) cc_final: 0.8997 (tptp) REVERT: D 62 MET cc_start: 0.8467 (tpt) cc_final: 0.8252 (tpp) REVERT: D 67 LYS cc_start: 0.9130 (mtmm) cc_final: 0.8647 (mppt) REVERT: D 97 GLN cc_start: 0.8911 (mp10) cc_final: 0.8003 (mp10) REVERT: D 107 MET cc_start: 0.8846 (tpp) cc_final: 0.8443 (tpp) REVERT: D 158 MET cc_start: 0.9358 (tmm) cc_final: 0.9112 (tmm) REVERT: D 166 MET cc_start: 0.8705 (mmm) cc_final: 0.8381 (mtp) REVERT: F 49 MET cc_start: 0.9402 (mpp) cc_final: 0.9033 (mmm) REVERT: F 62 MET cc_start: 0.7723 (tmm) cc_final: 0.7459 (tmm) REVERT: F 106 GLU cc_start: 0.7721 (mp0) cc_final: 0.6494 (mp0) REVERT: F 107 MET cc_start: 0.9134 (tmm) cc_final: 0.8116 (tmm) REVERT: F 155 TYR cc_start: 0.9257 (t80) cc_final: 0.9010 (t80) REVERT: F 158 MET cc_start: 0.9466 (tmm) cc_final: 0.9192 (tmm) REVERT: F 164 THR cc_start: 0.9067 (m) cc_final: 0.8781 (t) REVERT: G 62 MET cc_start: 0.8905 (tpp) cc_final: 0.8213 (tpt) REVERT: G 82 GLU cc_start: 0.9144 (tp30) cc_final: 0.8767 (mm-30) REVERT: G 106 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8494 (mt-10) REVERT: G 107 MET cc_start: 0.9358 (tpp) cc_final: 0.9154 (tpp) REVERT: G 167 ASP cc_start: 0.8452 (OUTLIER) cc_final: 0.8193 (t0) REVERT: H 38 LYS cc_start: 0.8836 (ptmt) cc_final: 0.8504 (ptpt) REVERT: H 49 MET cc_start: 0.9529 (mmm) cc_final: 0.9125 (mmm) REVERT: H 62 MET cc_start: 0.8524 (tpp) cc_final: 0.8273 (tpp) REVERT: H 167 ASP cc_start: 0.8771 (p0) cc_final: 0.7141 (t0) REVERT: I 49 MET cc_start: 0.8315 (mtm) cc_final: 0.7650 (mtm) REVERT: I 62 MET cc_start: 0.9192 (tpp) cc_final: 0.8936 (tpp) REVERT: I 65 ARG cc_start: 0.9082 (mtt-85) cc_final: 0.8795 (mtt180) REVERT: I 86 LEU cc_start: 0.9185 (mt) cc_final: 0.8889 (tp) REVERT: I 107 MET cc_start: 0.9367 (tpp) cc_final: 0.9059 (tpp) REVERT: I 134 LYS cc_start: 0.9387 (pptt) cc_final: 0.9014 (ptpp) REVERT: J 67 LYS cc_start: 0.9048 (mtpt) cc_final: 0.8548 (mtmm) REVERT: J 158 MET cc_start: 0.9388 (tmm) cc_final: 0.8978 (tmm) REVERT: J 165 MET cc_start: 0.9144 (mtp) cc_final: 0.8345 (ttm) REVERT: J 166 MET cc_start: 0.9160 (mmm) cc_final: 0.8878 (tpt) REVERT: J 167 ASP cc_start: 0.8792 (p0) cc_final: 0.7993 (t0) REVERT: K 87 GLN cc_start: 0.8619 (mt0) cc_final: 0.7868 (mp10) REVERT: K 93 TYR cc_start: 0.9175 (t80) cc_final: 0.8709 (t80) REVERT: K 106 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7724 (pt0) REVERT: K 165 MET cc_start: 0.9144 (mmt) cc_final: 0.8932 (mmm) REVERT: L 62 MET cc_start: 0.9075 (ttp) cc_final: 0.8614 (ttm) REVERT: L 66 LYS cc_start: 0.9453 (mtmm) cc_final: 0.9243 (mttt) REVERT: L 76 ASP cc_start: 0.8973 (t0) cc_final: 0.8707 (t0) REVERT: L 86 LEU cc_start: 0.9509 (tp) cc_final: 0.9181 (tt) REVERT: L 103 ASP cc_start: 0.8091 (OUTLIER) cc_final: 0.7051 (p0) REVERT: L 106 GLU cc_start: 0.7748 (mt-10) cc_final: 0.7293 (mt-10) REVERT: L 165 MET cc_start: 0.9183 (mtp) cc_final: 0.8976 (mtm) REVERT: M 40 ASP cc_start: 0.8387 (m-30) cc_final: 0.8121 (t0) REVERT: M 76 ASP cc_start: 0.8984 (t0) cc_final: 0.8764 (t0) REVERT: M 155 TYR cc_start: 0.9026 (t80) cc_final: 0.8604 (t80) REVERT: M 158 MET cc_start: 0.9185 (tmm) cc_final: 0.8791 (tmm) REVERT: M 165 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.8518 (mtp) REVERT: N 38 LYS cc_start: 0.8875 (mtmt) cc_final: 0.8141 (ptpt) REVERT: N 67 LYS cc_start: 0.8672 (mmtp) cc_final: 0.8370 (mmtp) REVERT: N 106 GLU cc_start: 0.8582 (mt-10) cc_final: 0.7943 (mt-10) REVERT: N 107 MET cc_start: 0.9161 (tpp) cc_final: 0.8759 (tpp) REVERT: N 165 MET cc_start: 0.8977 (tpp) cc_final: 0.8309 (ttm) REVERT: O 86 LEU cc_start: 0.9653 (mm) cc_final: 0.9075 (tp) REVERT: O 106 GLU cc_start: 0.8440 (mp0) cc_final: 0.7918 (pm20) REVERT: O 115 ARG cc_start: 0.7635 (mmt180) cc_final: 0.7174 (mmt180) REVERT: O 158 MET cc_start: 0.9435 (tmm) cc_final: 0.9055 (tmm) REVERT: P 40 ASP cc_start: 0.7672 (t0) cc_final: 0.7382 (t0) REVERT: P 47 ASP cc_start: 0.9068 (m-30) cc_final: 0.8682 (m-30) REVERT: P 49 MET cc_start: 0.8619 (mtm) cc_final: 0.8409 (mtm) REVERT: P 55 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7547 (mt-10) REVERT: P 62 MET cc_start: 0.8493 (tpp) cc_final: 0.8142 (tpp) REVERT: P 76 ASP cc_start: 0.8737 (t0) cc_final: 0.8233 (t0) REVERT: P 80 LEU cc_start: 0.9264 (tp) cc_final: 0.9011 (tp) REVERT: P 82 GLU cc_start: 0.9252 (tp30) cc_final: 0.8906 (pp20) REVERT: P 93 TYR cc_start: 0.8468 (t80) cc_final: 0.8200 (t80) REVERT: P 106 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7670 (mp0) REVERT: P 107 MET cc_start: 0.9032 (mmm) cc_final: 0.8666 (tpp) REVERT: P 121 GLU cc_start: 0.8942 (mt-10) cc_final: 0.8724 (pt0) REVERT: P 127 LYS cc_start: 0.9250 (tppt) cc_final: 0.8829 (tppt) REVERT: P 143 ARG cc_start: 0.9240 (pmt-80) cc_final: 0.8890 (pmt-80) REVERT: Q 61 LYS cc_start: 0.9196 (tppp) cc_final: 0.8829 (tptp) REVERT: Q 76 ASP cc_start: 0.9032 (m-30) cc_final: 0.8702 (t0) REVERT: Q 91 ILE cc_start: 0.9423 (pt) cc_final: 0.9193 (pt) REVERT: Q 155 TYR cc_start: 0.8995 (t80) cc_final: 0.8577 (t80) REVERT: R 367 LYS cc_start: 0.8263 (tppp) cc_final: 0.7682 (mmtt) REVERT: T 371 PHE cc_start: 0.8471 (m-80) cc_final: 0.8003 (m-80) REVERT: U 369 ARG cc_start: 0.8636 (mmt90) cc_final: 0.7196 (mmt90) REVERT: U 376 GLU cc_start: 0.8418 (mm-30) cc_final: 0.8101 (mm-30) REVERT: Y 382 SER cc_start: 0.8637 (OUTLIER) cc_final: 0.7989 (p) REVERT: Z 381 MET cc_start: 0.9208 (ttm) cc_final: 0.8602 (tpp) REVERT: a 372 GLN cc_start: 0.8592 (tt0) cc_final: 0.7910 (tm-30) REVERT: b 366 LEU cc_start: 0.7980 (OUTLIER) cc_final: 0.7631 (mt) REVERT: b 369 ARG cc_start: 0.8242 (mmt90) cc_final: 0.7545 (mmm-85) REVERT: b 379 ILE cc_start: 0.9501 (mm) cc_final: 0.9209 (mm) REVERT: e 387 TYR cc_start: 0.8796 (t80) cc_final: 0.8005 (t80) REVERT: f 365 TRP cc_start: 0.8634 (p-90) cc_final: 0.8013 (p-90) REVERT: f 381 MET cc_start: 0.8057 (tpp) cc_final: 0.7664 (tpp) REVERT: g 366 LEU cc_start: 0.8750 (OUTLIER) cc_final: 0.8152 (pp) REVERT: g 369 ARG cc_start: 0.8084 (mmt90) cc_final: 0.7286 (mtp85) REVERT: g 381 MET cc_start: 0.8922 (mmm) cc_final: 0.8647 (mmp) REVERT: h 372 GLN cc_start: 0.8329 (tm-30) cc_final: 0.7756 (tm-30) REVERT: h 387 TYR cc_start: 0.9022 (t80) cc_final: 0.8525 (t80) REVERT: i 371 PHE cc_start: 0.8033 (m-10) cc_final: 0.7691 (m-10) REVERT: i 381 MET cc_start: 0.7100 (mmm) cc_final: 0.6786 (mmm) REVERT: j 366 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8568 (pp) REVERT: m 366 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8604 (pp) outliers start: 134 outliers final: 100 residues processed: 1352 average time/residue: 0.1611 time to fit residues: 359.9534 Evaluate side-chains 1384 residues out of total 4894 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 1263 time to evaluate : 0.934 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 38 ARG Chi-restraints excluded: chain 0 residue 81 THR Chi-restraints excluded: chain 0 residue 166 TYR Chi-restraints excluded: chain 0 residue 170 VAL Chi-restraints excluded: chain 0 residue 188 MET Chi-restraints excluded: chain 0 residue 211 LEU Chi-restraints excluded: chain 1 residue 72 TYR Chi-restraints excluded: chain 1 residue 84 ASP Chi-restraints excluded: chain 1 residue 85 ILE Chi-restraints excluded: chain 1 residue 170 VAL Chi-restraints excluded: chain 1 residue 186 MET Chi-restraints excluded: chain 2 residue 28 VAL Chi-restraints excluded: chain 2 residue 90 LYS Chi-restraints excluded: chain 2 residue 166 TYR Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 2 residue 201 LEU Chi-restraints excluded: chain 3 residue 77 ASP Chi-restraints excluded: chain 3 residue 83 ASN Chi-restraints excluded: chain 3 residue 85 ILE Chi-restraints excluded: chain 3 residue 211 LEU Chi-restraints excluded: chain 4 residue 51 THR Chi-restraints excluded: chain 5 residue 10 HIS Chi-restraints excluded: chain 5 residue 68 VAL Chi-restraints excluded: chain 5 residue 144 VAL Chi-restraints excluded: chain 5 residue 164 THR Chi-restraints excluded: chain 5 residue 182 LEU Chi-restraints excluded: chain 6 residue 2 ASP Chi-restraints excluded: chain 7 residue 42 LEU Chi-restraints excluded: chain 7 residue 62 LEU Chi-restraints excluded: chain 8 residue 3 ASP Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 57 CYS Chi-restraints excluded: chain 8 residue 69 GLU Chi-restraints excluded: chain 8 residue 72 LEU Chi-restraints excluded: chain 8 residue 78 VAL Chi-restraints excluded: chain 9 residue 15 VAL Chi-restraints excluded: chain 9 residue 19 SER Chi-restraints excluded: chain 9 residue 44 GLU Chi-restraints excluded: chain 9 residue 63 LEU Chi-restraints excluded: chain 9 residue 69 GLU Chi-restraints excluded: chain A residue 111 VAL Chi-restraints excluded: chain AM residue 98 LEU Chi-restraints excluded: chain AN residue 75 SER Chi-restraints excluded: chain AO residue 86 THR Chi-restraints excluded: chain AO residue 99 LEU Chi-restraints excluded: chain AP residue 19 ILE Chi-restraints excluded: chain AP residue 35 GLN Chi-restraints excluded: chain AP residue 42 ILE Chi-restraints excluded: chain AP residue 98 LEU Chi-restraints excluded: chain AQ residue 21 SER Chi-restraints excluded: chain AQ residue 67 LEU Chi-restraints excluded: chain AQ residue 69 ILE Chi-restraints excluded: chain AQ residue 100 ARG Chi-restraints excluded: chain AR residue 26 ILE Chi-restraints excluded: chain AR residue 34 LEU Chi-restraints excluded: chain AR residue 79 LEU Chi-restraints excluded: chain AR residue 92 VAL Chi-restraints excluded: chain AS residue 47 TYR Chi-restraints excluded: chain AS residue 67 VAL Chi-restraints excluded: chain AT residue 39 SER Chi-restraints excluded: chain AT residue 70 ASP Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 67 VAL Chi-restraints excluded: chain AV residue 28 THR Chi-restraints excluded: chain AV residue 31 LEU Chi-restraints excluded: chain AV residue 48 GLN Chi-restraints excluded: chain AV residue 67 VAL Chi-restraints excluded: chain AW residue 61 GLN Chi-restraints excluded: chain AX residue 44 LEU Chi-restraints excluded: chain AY residue 76 ILE Chi-restraints excluded: chain BA residue 20 VAL Chi-restraints excluded: chain BA residue 80 ARG Chi-restraints excluded: chain BD residue 59 ASN Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain D residue 68 ILE Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 109 ASN Chi-restraints excluded: chain F residue 36 VAL Chi-restraints excluded: chain F residue 59 VAL Chi-restraints excluded: chain F residue 61 LYS Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 112 VAL Chi-restraints excluded: chain G residue 126 LEU Chi-restraints excluded: chain G residue 167 ASP Chi-restraints excluded: chain H residue 36 VAL Chi-restraints excluded: chain H residue 106 GLU Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain I residue 39 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 112 VAL Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain L residue 68 ILE Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 103 ASP Chi-restraints excluded: chain L residue 111 VAL Chi-restraints excluded: chain L residue 132 TYR Chi-restraints excluded: chain L residue 169 GLN Chi-restraints excluded: chain M residue 36 VAL Chi-restraints excluded: chain M residue 165 MET Chi-restraints excluded: chain N residue 58 ILE Chi-restraints excluded: chain N residue 111 VAL Chi-restraints excluded: chain N residue 117 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain P residue 91 ILE Chi-restraints excluded: chain P residue 111 VAL Chi-restraints excluded: chain Q residue 143 ARG Chi-restraints excluded: chain R residue 365 TRP Chi-restraints excluded: chain R residue 366 LEU Chi-restraints excluded: chain U residue 366 LEU Chi-restraints excluded: chain V residue 370 SER Chi-restraints excluded: chain Y residue 382 SER Chi-restraints excluded: chain Z residue 367 LYS Chi-restraints excluded: chain b residue 366 LEU Chi-restraints excluded: chain c residue 376 GLU Chi-restraints excluded: chain g residue 366 LEU Chi-restraints excluded: chain h residue 379 ILE Chi-restraints excluded: chain j residue 366 LEU Chi-restraints excluded: chain j residue 390 SER Chi-restraints excluded: chain m residue 366 LEU Chi-restraints excluded: chain m residue 390 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 523 random chunks: chunk 21 optimal weight: 0.9990 chunk 381 optimal weight: 0.0370 chunk 449 optimal weight: 2.9990 chunk 233 optimal weight: 30.0000 chunk 206 optimal weight: 5.9990 chunk 207 optimal weight: 2.9990 chunk 104 optimal weight: 4.9990 chunk 2 optimal weight: 1.9990 chunk 322 optimal weight: 0.5980 chunk 343 optimal weight: 2.9990 chunk 189 optimal weight: 2.9990 overall best weight: 1.3264 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 218 GLN AO 18 ASN ** AR 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 48 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 63 ASN ** AY 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AZ 78 ASN BD 61 GLN ** BE 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 71 ASN J 71 ASN ** L 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 372 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.096278 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3058 r_free = 0.3058 target = 0.070669 restraints weight = 253423.375| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.073432 restraints weight = 109229.008| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3146 r_free = 0.3146 target = 0.075300 restraints weight = 65358.631| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.076539 restraints weight = 46408.685| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3183 r_free = 0.3183 target = 0.077371 restraints weight = 37288.221| |-----------------------------------------------------------------------------| r_work (final): 0.3162 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3162 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3162 r_free = 0.3162 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3162 r_free = 0.3162 target_work(ls_wunit_k1) = 0.076 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3162 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8229 moved from start: 0.5596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 46516 Z= 0.143 Angle : 0.773 12.521 62997 Z= 0.381 Chirality : 0.046 0.350 6948 Planarity : 0.005 0.060 7985 Dihedral : 5.076 77.692 6219 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 11.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.05 % Favored : 95.95 % Rotamer: Outliers : 2.82 % Allowed : 26.46 % Favored : 70.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.57 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.25 (0.11), residues: 5563 helix: 0.62 (0.10), residues: 2957 sheet: 0.84 (0.21), residues: 496 loop : -1.53 (0.13), residues: 2110 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG c 369 TYR 0.056 0.002 TYR 7 74 PHE 0.032 0.001 PHE 7 6 TRP 0.037 0.001 TRP i 365 HIS 0.004 0.001 HIS a 385 Details of bonding type rmsd covalent geometry : bond 0.00339 (46515) covalent geometry : angle 0.77336 (62995) SS BOND : bond 0.00295 ( 1) SS BOND : angle 0.36277 ( 2) hydrogen bonds : bond 0.03609 ( 2125) hydrogen bonds : angle 4.41304 ( 6147) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10565.40 seconds wall clock time: 181 minutes 10.92 seconds (10870.92 seconds total)