Starting phenix.real_space_refine on Sat Mar 16 00:36:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qzf_4685/03_2024/6qzf_4685.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qzf_4685/03_2024/6qzf_4685.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qzf_4685/03_2024/6qzf_4685.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qzf_4685/03_2024/6qzf_4685.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qzf_4685/03_2024/6qzf_4685.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qzf_4685/03_2024/6qzf_4685.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.233 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 300 5.16 5 C 45264 2.51 5 N 11904 2.21 5 O 14160 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 71628 Number of models: 1 Model: "" Number of chains: 60 Chain: "0a" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0b" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0c" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0d" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0e" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0f" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0g" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0h" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0i" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0j" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0k" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0l" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0A" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0B" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0C" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0D" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0E" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0F" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0G" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0H" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0I" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0J" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0K" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "0L" Number of atoms: 2300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 291, 2300 Classifications: {'peptide': 291} Incomplete info: {'truncation_to_alanine': 18} Link IDs: {'PTRANS': 4, 'TRANS': 286} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'TYR:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 36 Chain: "A" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "B" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "C" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "D" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "E" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "F" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "G" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "H" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "I" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "J" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "K" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "L" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "M" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "N" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "O" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "P" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "Q" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "R" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "S" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "T" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "U" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "V" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "W" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "X" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "Y" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "Z" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "a" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "b" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "c" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "d" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "e" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "f" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "g" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Chain: "h" Number of atoms: 433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 433 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 1, 'TRANS': 49} Chain: "i" Number of atoms: 482 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 482 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 1, 'TRANS': 55} Chain: "j" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 61, 514 Classifications: {'peptide': 61} Link IDs: {'PTRANS': 1, 'TRANS': 59} Time building chain proxies: 27.56, per 1000 atoms: 0.38 Number of scatterers: 71628 At special positions: 0 Unit cell: (239.36, 239.36, 323.68, 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 300 16.00 O 14160 8.00 N 11904 7.00 C 45264 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 21.04 Conformation dependent library (CDL) restraints added in 9.8 seconds 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16992 Finding SS restraints... Secondary structure from input PDB file: 240 helices and 0 sheets defined 45.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.70 Creating SS restraints... Processing helix chain '0a' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0a 22 " --> pdb=" O GLN0a 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0a 25 " --> pdb=" O ASN0a 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0a 26 " --> pdb=" O ARG0a 22 " (cutoff:3.500A) Processing helix chain '0a' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0a 56 " --> pdb=" O PHE0a 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0a 58 " --> pdb=" O GLU0a 54 " (cutoff:3.500A) Processing helix chain '0a' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0a 135 " --> pdb=" O THR0a 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0a 136 " --> pdb=" O PRO0a 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0a 137 " --> pdb=" O THR0a 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0a 140 " --> pdb=" O LEU0a 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0a 142 " --> pdb=" O ALA0a 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0a 143 " --> pdb=" O ALA0a 139 " (cutoff:3.500A) Processing helix chain '0a' and resid 164 through 166 No H-bonds generated for 'chain '0a' and resid 164 through 166' Processing helix chain '0a' and resid 167 through 180 Processing helix chain '0a' and resid 192 through 194 No H-bonds generated for 'chain '0a' and resid 192 through 194' Processing helix chain '0a' and resid 206 through 226 removed outlier: 3.628A pdb=" N ASN0a 211 " --> pdb=" O VAL0a 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0a 212 " --> pdb=" O ASP0a 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0a 213 " --> pdb=" O LYS0a 209 " (cutoff:3.500A) Processing helix chain '0a' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0a 251 " --> pdb=" O ASP0a 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0a 256 " --> pdb=" O SER0a 252 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N PHE0a 257 " --> pdb=" O SER0a 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0a 258 " --> pdb=" O GLY0a 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0a 259 " --> pdb=" O THR0a 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0a 260 " --> pdb=" O VAL0a 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0a 264 " --> pdb=" O SER0a 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0a 267 " --> pdb=" O GLU0a 263 " (cutoff:3.500A) Processing helix chain '0a' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0a 295 " --> pdb=" O GLU0a 291 " (cutoff:3.500A) Processing helix chain '0b' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0b 22 " --> pdb=" O GLN0b 18 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0b 25 " --> pdb=" O ASN0b 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0b 26 " --> pdb=" O ARG0b 22 " (cutoff:3.500A) Processing helix chain '0b' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0b 56 " --> pdb=" O PHE0b 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0b 58 " --> pdb=" O GLU0b 54 " (cutoff:3.500A) Processing helix chain '0b' and resid 130 through 154 removed outlier: 3.541A pdb=" N GLU0b 135 " --> pdb=" O THR0b 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0b 136 " --> pdb=" O PRO0b 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0b 137 " --> pdb=" O THR0b 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0b 140 " --> pdb=" O LEU0b 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0b 142 " --> pdb=" O ALA0b 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0b 143 " --> pdb=" O ALA0b 139 " (cutoff:3.500A) Processing helix chain '0b' and resid 164 through 166 No H-bonds generated for 'chain '0b' and resid 164 through 166' Processing helix chain '0b' and resid 167 through 180 Processing helix chain '0b' and resid 192 through 194 No H-bonds generated for 'chain '0b' and resid 192 through 194' Processing helix chain '0b' and resid 206 through 226 removed outlier: 3.626A pdb=" N ASN0b 211 " --> pdb=" O VAL0b 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0b 212 " --> pdb=" O ASP0b 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0b 213 " --> pdb=" O LYS0b 209 " (cutoff:3.500A) Processing helix chain '0b' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0b 251 " --> pdb=" O ASP0b 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0b 256 " --> pdb=" O SER0b 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0b 257 " --> pdb=" O SER0b 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0b 258 " --> pdb=" O GLY0b 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0b 259 " --> pdb=" O THR0b 255 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER0b 260 " --> pdb=" O VAL0b 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0b 264 " --> pdb=" O SER0b 260 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N LYS0b 267 " --> pdb=" O GLU0b 263 " (cutoff:3.500A) Processing helix chain '0b' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0b 295 " --> pdb=" O GLU0b 291 " (cutoff:3.500A) Processing helix chain '0c' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0c 22 " --> pdb=" O GLN0c 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0c 25 " --> pdb=" O ASN0c 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0c 26 " --> pdb=" O ARG0c 22 " (cutoff:3.500A) Processing helix chain '0c' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0c 56 " --> pdb=" O PHE0c 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0c 58 " --> pdb=" O GLU0c 54 " (cutoff:3.500A) Processing helix chain '0c' and resid 130 through 154 removed outlier: 3.541A pdb=" N GLU0c 135 " --> pdb=" O THR0c 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0c 136 " --> pdb=" O PRO0c 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0c 137 " --> pdb=" O THR0c 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0c 140 " --> pdb=" O LEU0c 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0c 142 " --> pdb=" O ALA0c 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0c 143 " --> pdb=" O ALA0c 139 " (cutoff:3.500A) Processing helix chain '0c' and resid 164 through 166 No H-bonds generated for 'chain '0c' and resid 164 through 166' Processing helix chain '0c' and resid 167 through 180 Processing helix chain '0c' and resid 192 through 194 No H-bonds generated for 'chain '0c' and resid 192 through 194' Processing helix chain '0c' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0c 211 " --> pdb=" O VAL0c 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0c 212 " --> pdb=" O ASP0c 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0c 213 " --> pdb=" O LYS0c 209 " (cutoff:3.500A) Processing helix chain '0c' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0c 251 " --> pdb=" O ASP0c 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0c 256 " --> pdb=" O SER0c 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0c 257 " --> pdb=" O SER0c 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0c 258 " --> pdb=" O GLY0c 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0c 259 " --> pdb=" O THR0c 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0c 260 " --> pdb=" O VAL0c 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0c 264 " --> pdb=" O SER0c 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0c 267 " --> pdb=" O GLU0c 263 " (cutoff:3.500A) Processing helix chain '0c' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0c 295 " --> pdb=" O GLU0c 291 " (cutoff:3.500A) Processing helix chain '0d' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0d 22 " --> pdb=" O GLN0d 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0d 25 " --> pdb=" O ASN0d 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0d 26 " --> pdb=" O ARG0d 22 " (cutoff:3.500A) Processing helix chain '0d' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0d 56 " --> pdb=" O PHE0d 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0d 58 " --> pdb=" O GLU0d 54 " (cutoff:3.500A) Processing helix chain '0d' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0d 135 " --> pdb=" O THR0d 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0d 136 " --> pdb=" O PRO0d 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0d 137 " --> pdb=" O THR0d 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0d 140 " --> pdb=" O LEU0d 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0d 142 " --> pdb=" O ALA0d 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0d 143 " --> pdb=" O ALA0d 139 " (cutoff:3.500A) Processing helix chain '0d' and resid 164 through 166 No H-bonds generated for 'chain '0d' and resid 164 through 166' Processing helix chain '0d' and resid 167 through 180 Processing helix chain '0d' and resid 192 through 194 No H-bonds generated for 'chain '0d' and resid 192 through 194' Processing helix chain '0d' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0d 211 " --> pdb=" O VAL0d 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0d 212 " --> pdb=" O ASP0d 208 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN0d 213 " --> pdb=" O LYS0d 209 " (cutoff:3.500A) Processing helix chain '0d' and resid 247 through 269 removed outlier: 3.654A pdb=" N GLU0d 251 " --> pdb=" O ASP0d 247 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL0d 256 " --> pdb=" O SER0d 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0d 257 " --> pdb=" O SER0d 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0d 258 " --> pdb=" O GLY0d 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0d 259 " --> pdb=" O THR0d 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0d 260 " --> pdb=" O VAL0d 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0d 264 " --> pdb=" O SER0d 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0d 267 " --> pdb=" O GLU0d 263 " (cutoff:3.500A) Processing helix chain '0d' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0d 295 " --> pdb=" O GLU0d 291 " (cutoff:3.500A) Processing helix chain '0e' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0e 22 " --> pdb=" O GLN0e 18 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0e 25 " --> pdb=" O ASN0e 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0e 26 " --> pdb=" O ARG0e 22 " (cutoff:3.500A) Processing helix chain '0e' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0e 56 " --> pdb=" O PHE0e 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0e 58 " --> pdb=" O GLU0e 54 " (cutoff:3.500A) Processing helix chain '0e' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0e 135 " --> pdb=" O THR0e 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0e 136 " --> pdb=" O PRO0e 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0e 137 " --> pdb=" O THR0e 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0e 140 " --> pdb=" O LEU0e 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0e 142 " --> pdb=" O ALA0e 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0e 143 " --> pdb=" O ALA0e 139 " (cutoff:3.500A) Processing helix chain '0e' and resid 164 through 166 No H-bonds generated for 'chain '0e' and resid 164 through 166' Processing helix chain '0e' and resid 167 through 180 Processing helix chain '0e' and resid 192 through 194 No H-bonds generated for 'chain '0e' and resid 192 through 194' Processing helix chain '0e' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0e 211 " --> pdb=" O VAL0e 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0e 212 " --> pdb=" O ASP0e 208 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN0e 213 " --> pdb=" O LYS0e 209 " (cutoff:3.500A) Processing helix chain '0e' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0e 251 " --> pdb=" O ASP0e 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0e 256 " --> pdb=" O SER0e 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0e 257 " --> pdb=" O SER0e 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0e 258 " --> pdb=" O GLY0e 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0e 259 " --> pdb=" O THR0e 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0e 260 " --> pdb=" O VAL0e 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0e 264 " --> pdb=" O SER0e 260 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N LYS0e 267 " --> pdb=" O GLU0e 263 " (cutoff:3.500A) Processing helix chain '0e' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0e 295 " --> pdb=" O GLU0e 291 " (cutoff:3.500A) Processing helix chain '0f' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0f 22 " --> pdb=" O GLN0f 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0f 25 " --> pdb=" O ASN0f 21 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N HIS0f 26 " --> pdb=" O ARG0f 22 " (cutoff:3.500A) Processing helix chain '0f' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0f 56 " --> pdb=" O PHE0f 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0f 58 " --> pdb=" O GLU0f 54 " (cutoff:3.500A) Processing helix chain '0f' and resid 130 through 154 removed outlier: 3.539A pdb=" N GLU0f 135 " --> pdb=" O THR0f 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0f 136 " --> pdb=" O PRO0f 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0f 137 " --> pdb=" O THR0f 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0f 140 " --> pdb=" O LEU0f 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0f 142 " --> pdb=" O ALA0f 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0f 143 " --> pdb=" O ALA0f 139 " (cutoff:3.500A) Processing helix chain '0f' and resid 164 through 166 No H-bonds generated for 'chain '0f' and resid 164 through 166' Processing helix chain '0f' and resid 167 through 180 Processing helix chain '0f' and resid 192 through 194 No H-bonds generated for 'chain '0f' and resid 192 through 194' Processing helix chain '0f' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0f 211 " --> pdb=" O VAL0f 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0f 212 " --> pdb=" O ASP0f 208 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN0f 213 " --> pdb=" O LYS0f 209 " (cutoff:3.500A) Processing helix chain '0f' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0f 251 " --> pdb=" O ASP0f 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0f 256 " --> pdb=" O SER0f 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0f 257 " --> pdb=" O SER0f 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0f 258 " --> pdb=" O GLY0f 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0f 259 " --> pdb=" O THR0f 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0f 260 " --> pdb=" O VAL0f 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0f 264 " --> pdb=" O SER0f 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0f 267 " --> pdb=" O GLU0f 263 " (cutoff:3.500A) Processing helix chain '0f' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0f 295 " --> pdb=" O GLU0f 291 " (cutoff:3.500A) Processing helix chain '0g' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0g 22 " --> pdb=" O GLN0g 18 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0g 25 " --> pdb=" O ASN0g 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0g 26 " --> pdb=" O ARG0g 22 " (cutoff:3.500A) Processing helix chain '0g' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0g 56 " --> pdb=" O PHE0g 52 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS0g 58 " --> pdb=" O GLU0g 54 " (cutoff:3.500A) Processing helix chain '0g' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0g 135 " --> pdb=" O THR0g 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0g 136 " --> pdb=" O PRO0g 132 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N PHE0g 137 " --> pdb=" O THR0g 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0g 140 " --> pdb=" O LEU0g 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0g 142 " --> pdb=" O ALA0g 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0g 143 " --> pdb=" O ALA0g 139 " (cutoff:3.500A) Processing helix chain '0g' and resid 164 through 166 No H-bonds generated for 'chain '0g' and resid 164 through 166' Processing helix chain '0g' and resid 167 through 180 Processing helix chain '0g' and resid 192 through 194 No H-bonds generated for 'chain '0g' and resid 192 through 194' Processing helix chain '0g' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0g 211 " --> pdb=" O VAL0g 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0g 212 " --> pdb=" O ASP0g 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0g 213 " --> pdb=" O LYS0g 209 " (cutoff:3.500A) Processing helix chain '0g' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0g 251 " --> pdb=" O ASP0g 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0g 256 " --> pdb=" O SER0g 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0g 257 " --> pdb=" O SER0g 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0g 258 " --> pdb=" O GLY0g 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0g 259 " --> pdb=" O THR0g 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0g 260 " --> pdb=" O VAL0g 256 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ALA0g 264 " --> pdb=" O SER0g 260 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS0g 267 " --> pdb=" O GLU0g 263 " (cutoff:3.500A) Processing helix chain '0g' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0g 295 " --> pdb=" O GLU0g 291 " (cutoff:3.500A) Processing helix chain '0h' and resid 11 through 36 removed outlier: 3.511A pdb=" N ARG0h 22 " --> pdb=" O GLN0h 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0h 25 " --> pdb=" O ASN0h 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0h 26 " --> pdb=" O ARG0h 22 " (cutoff:3.500A) Processing helix chain '0h' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0h 56 " --> pdb=" O PHE0h 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0h 58 " --> pdb=" O GLU0h 54 " (cutoff:3.500A) Processing helix chain '0h' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0h 135 " --> pdb=" O THR0h 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0h 136 " --> pdb=" O PRO0h 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0h 137 " --> pdb=" O THR0h 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0h 140 " --> pdb=" O LEU0h 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0h 142 " --> pdb=" O ALA0h 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0h 143 " --> pdb=" O ALA0h 139 " (cutoff:3.500A) Processing helix chain '0h' and resid 164 through 166 No H-bonds generated for 'chain '0h' and resid 164 through 166' Processing helix chain '0h' and resid 167 through 180 Processing helix chain '0h' and resid 192 through 194 No H-bonds generated for 'chain '0h' and resid 192 through 194' Processing helix chain '0h' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0h 211 " --> pdb=" O VAL0h 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0h 212 " --> pdb=" O ASP0h 208 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLN0h 213 " --> pdb=" O LYS0h 209 " (cutoff:3.500A) Processing helix chain '0h' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0h 251 " --> pdb=" O ASP0h 247 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL0h 256 " --> pdb=" O SER0h 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0h 257 " --> pdb=" O SER0h 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0h 258 " --> pdb=" O GLY0h 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0h 259 " --> pdb=" O THR0h 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0h 260 " --> pdb=" O VAL0h 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0h 264 " --> pdb=" O SER0h 260 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS0h 267 " --> pdb=" O GLU0h 263 " (cutoff:3.500A) Processing helix chain '0h' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0h 295 " --> pdb=" O GLU0h 291 " (cutoff:3.500A) Processing helix chain '0i' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0i 22 " --> pdb=" O GLN0i 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0i 25 " --> pdb=" O ASN0i 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0i 26 " --> pdb=" O ARG0i 22 " (cutoff:3.500A) Processing helix chain '0i' and resid 49 through 60 removed outlier: 3.824A pdb=" N SER0i 56 " --> pdb=" O PHE0i 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0i 58 " --> pdb=" O GLU0i 54 " (cutoff:3.500A) Processing helix chain '0i' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0i 135 " --> pdb=" O THR0i 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0i 136 " --> pdb=" O PRO0i 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0i 137 " --> pdb=" O THR0i 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0i 140 " --> pdb=" O LEU0i 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0i 142 " --> pdb=" O ALA0i 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0i 143 " --> pdb=" O ALA0i 139 " (cutoff:3.500A) Processing helix chain '0i' and resid 164 through 166 No H-bonds generated for 'chain '0i' and resid 164 through 166' Processing helix chain '0i' and resid 167 through 180 Processing helix chain '0i' and resid 192 through 194 No H-bonds generated for 'chain '0i' and resid 192 through 194' Processing helix chain '0i' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0i 211 " --> pdb=" O VAL0i 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0i 212 " --> pdb=" O ASP0i 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0i 213 " --> pdb=" O LYS0i 209 " (cutoff:3.500A) Processing helix chain '0i' and resid 247 through 269 removed outlier: 3.651A pdb=" N GLU0i 251 " --> pdb=" O ASP0i 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0i 256 " --> pdb=" O SER0i 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0i 257 " --> pdb=" O SER0i 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0i 258 " --> pdb=" O GLY0i 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0i 259 " --> pdb=" O THR0i 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0i 260 " --> pdb=" O VAL0i 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0i 264 " --> pdb=" O SER0i 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0i 267 " --> pdb=" O GLU0i 263 " (cutoff:3.500A) Processing helix chain '0i' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0i 295 " --> pdb=" O GLU0i 291 " (cutoff:3.500A) Processing helix chain '0j' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0j 22 " --> pdb=" O GLN0j 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0j 25 " --> pdb=" O ASN0j 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0j 26 " --> pdb=" O ARG0j 22 " (cutoff:3.500A) Processing helix chain '0j' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0j 56 " --> pdb=" O PHE0j 52 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS0j 58 " --> pdb=" O GLU0j 54 " (cutoff:3.500A) Processing helix chain '0j' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0j 135 " --> pdb=" O THR0j 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0j 136 " --> pdb=" O PRO0j 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0j 137 " --> pdb=" O THR0j 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0j 140 " --> pdb=" O LEU0j 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0j 142 " --> pdb=" O ALA0j 138 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLU0j 143 " --> pdb=" O ALA0j 139 " (cutoff:3.500A) Processing helix chain '0j' and resid 164 through 166 No H-bonds generated for 'chain '0j' and resid 164 through 166' Processing helix chain '0j' and resid 167 through 180 Processing helix chain '0j' and resid 192 through 194 No H-bonds generated for 'chain '0j' and resid 192 through 194' Processing helix chain '0j' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0j 211 " --> pdb=" O VAL0j 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0j 212 " --> pdb=" O ASP0j 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0j 213 " --> pdb=" O LYS0j 209 " (cutoff:3.500A) Processing helix chain '0j' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0j 251 " --> pdb=" O ASP0j 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0j 256 " --> pdb=" O SER0j 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0j 257 " --> pdb=" O SER0j 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0j 258 " --> pdb=" O GLY0j 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0j 259 " --> pdb=" O THR0j 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0j 260 " --> pdb=" O VAL0j 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0j 264 " --> pdb=" O SER0j 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0j 267 " --> pdb=" O GLU0j 263 " (cutoff:3.500A) Processing helix chain '0j' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0j 295 " --> pdb=" O GLU0j 291 " (cutoff:3.500A) Processing helix chain '0k' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0k 22 " --> pdb=" O GLN0k 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0k 25 " --> pdb=" O ASN0k 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0k 26 " --> pdb=" O ARG0k 22 " (cutoff:3.500A) Processing helix chain '0k' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0k 56 " --> pdb=" O PHE0k 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0k 58 " --> pdb=" O GLU0k 54 " (cutoff:3.500A) Processing helix chain '0k' and resid 130 through 154 removed outlier: 3.539A pdb=" N GLU0k 135 " --> pdb=" O THR0k 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0k 136 " --> pdb=" O PRO0k 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0k 137 " --> pdb=" O THR0k 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0k 140 " --> pdb=" O LEU0k 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0k 142 " --> pdb=" O ALA0k 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0k 143 " --> pdb=" O ALA0k 139 " (cutoff:3.500A) Processing helix chain '0k' and resid 164 through 166 No H-bonds generated for 'chain '0k' and resid 164 through 166' Processing helix chain '0k' and resid 167 through 180 Processing helix chain '0k' and resid 192 through 194 No H-bonds generated for 'chain '0k' and resid 192 through 194' Processing helix chain '0k' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0k 211 " --> pdb=" O VAL0k 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0k 212 " --> pdb=" O ASP0k 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0k 213 " --> pdb=" O LYS0k 209 " (cutoff:3.500A) Processing helix chain '0k' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0k 251 " --> pdb=" O ASP0k 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0k 256 " --> pdb=" O SER0k 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0k 257 " --> pdb=" O SER0k 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0k 258 " --> pdb=" O GLY0k 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0k 259 " --> pdb=" O THR0k 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0k 260 " --> pdb=" O VAL0k 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0k 264 " --> pdb=" O SER0k 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0k 267 " --> pdb=" O GLU0k 263 " (cutoff:3.500A) Processing helix chain '0k' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0k 295 " --> pdb=" O GLU0k 291 " (cutoff:3.500A) Processing helix chain '0l' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0l 22 " --> pdb=" O GLN0l 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0l 25 " --> pdb=" O ASN0l 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0l 26 " --> pdb=" O ARG0l 22 " (cutoff:3.500A) Processing helix chain '0l' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0l 56 " --> pdb=" O PHE0l 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0l 58 " --> pdb=" O GLU0l 54 " (cutoff:3.500A) Processing helix chain '0l' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0l 135 " --> pdb=" O THR0l 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0l 136 " --> pdb=" O PRO0l 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0l 137 " --> pdb=" O THR0l 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0l 140 " --> pdb=" O LEU0l 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0l 142 " --> pdb=" O ALA0l 138 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU0l 143 " --> pdb=" O ALA0l 139 " (cutoff:3.500A) Processing helix chain '0l' and resid 164 through 166 No H-bonds generated for 'chain '0l' and resid 164 through 166' Processing helix chain '0l' and resid 167 through 180 Processing helix chain '0l' and resid 192 through 194 No H-bonds generated for 'chain '0l' and resid 192 through 194' Processing helix chain '0l' and resid 206 through 226 removed outlier: 3.628A pdb=" N ASN0l 211 " --> pdb=" O VAL0l 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0l 212 " --> pdb=" O ASP0l 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0l 213 " --> pdb=" O LYS0l 209 " (cutoff:3.500A) Processing helix chain '0l' and resid 247 through 269 removed outlier: 3.654A pdb=" N GLU0l 251 " --> pdb=" O ASP0l 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0l 256 " --> pdb=" O SER0l 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0l 257 " --> pdb=" O SER0l 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0l 258 " --> pdb=" O GLY0l 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0l 259 " --> pdb=" O THR0l 255 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N SER0l 260 " --> pdb=" O VAL0l 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0l 264 " --> pdb=" O SER0l 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0l 267 " --> pdb=" O GLU0l 263 " (cutoff:3.500A) Processing helix chain '0l' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0l 295 " --> pdb=" O GLU0l 291 " (cutoff:3.500A) Processing helix chain '0A' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0A 15 " --> pdb=" O TYR0A 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0A 16 " --> pdb=" O ILE0A 12 " (cutoff:3.500A) Processing helix chain '0A' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0A 31 " --> pdb=" O LYS0A 27 " (cutoff:3.500A) Proline residue: 0A 33 - end of helix Processing helix chain '0A' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0A 56 " --> pdb=" O GLU0A 52 " (cutoff:3.500A) Processing helix chain '0A' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0A 72 " --> pdb=" O THR0A 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0A 73 " --> pdb=" O GLU0A 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0A 74 " --> pdb=" O GLY0A 70 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU0A 77 " --> pdb=" O LYS0A 73 " (cutoff:3.500A) Proline residue: 0A 85 - end of helix removed outlier: 3.787A pdb=" N LYS0A 89 " --> pdb=" O PRO0A 85 " (cutoff:3.500A) Processing helix chain '0A' and resid 263 through 273 Processing helix chain '0A' and resid 276 through 284 Processing helix chain '0B' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0B 15 " --> pdb=" O TYR0B 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0B 16 " --> pdb=" O ILE0B 12 " (cutoff:3.500A) Processing helix chain '0B' and resid 23 through 36 removed outlier: 3.692A pdb=" N GLY0B 31 " --> pdb=" O LYS0B 27 " (cutoff:3.500A) Proline residue: 0B 33 - end of helix Processing helix chain '0B' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0B 56 " --> pdb=" O GLU0B 52 " (cutoff:3.500A) Processing helix chain '0B' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0B 72 " --> pdb=" O THR0B 68 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LYS0B 73 " --> pdb=" O GLU0B 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0B 74 " --> pdb=" O GLY0B 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0B 77 " --> pdb=" O LYS0B 73 " (cutoff:3.500A) Proline residue: 0B 85 - end of helix removed outlier: 3.786A pdb=" N LYS0B 89 " --> pdb=" O PRO0B 85 " (cutoff:3.500A) Processing helix chain '0B' and resid 263 through 273 Processing helix chain '0B' and resid 276 through 284 Processing helix chain '0C' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0C 15 " --> pdb=" O TYR0C 11 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N SER0C 16 " --> pdb=" O ILE0C 12 " (cutoff:3.500A) Processing helix chain '0C' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0C 31 " --> pdb=" O LYS0C 27 " (cutoff:3.500A) Proline residue: 0C 33 - end of helix Processing helix chain '0C' and resid 47 through 59 removed outlier: 3.777A pdb=" N ILE0C 56 " --> pdb=" O GLU0C 52 " (cutoff:3.500A) Processing helix chain '0C' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0C 72 " --> pdb=" O THR0C 68 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LYS0C 73 " --> pdb=" O GLU0C 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0C 74 " --> pdb=" O GLY0C 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0C 77 " --> pdb=" O LYS0C 73 " (cutoff:3.500A) Proline residue: 0C 85 - end of helix removed outlier: 3.786A pdb=" N LYS0C 89 " --> pdb=" O PRO0C 85 " (cutoff:3.500A) Processing helix chain '0C' and resid 263 through 273 Processing helix chain '0C' and resid 276 through 284 Processing helix chain '0D' and resid 8 through 16 removed outlier: 4.193A pdb=" N TRP0D 15 " --> pdb=" O TYR0D 11 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER0D 16 " --> pdb=" O ILE0D 12 " (cutoff:3.500A) Processing helix chain '0D' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0D 31 " --> pdb=" O LYS0D 27 " (cutoff:3.500A) Proline residue: 0D 33 - end of helix Processing helix chain '0D' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0D 56 " --> pdb=" O GLU0D 52 " (cutoff:3.500A) Processing helix chain '0D' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0D 72 " --> pdb=" O THR0D 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0D 73 " --> pdb=" O GLU0D 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0D 74 " --> pdb=" O GLY0D 70 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLU0D 77 " --> pdb=" O LYS0D 73 " (cutoff:3.500A) Proline residue: 0D 85 - end of helix removed outlier: 3.786A pdb=" N LYS0D 89 " --> pdb=" O PRO0D 85 " (cutoff:3.500A) Processing helix chain '0D' and resid 263 through 273 Processing helix chain '0D' and resid 276 through 284 Processing helix chain '0E' and resid 8 through 16 removed outlier: 4.193A pdb=" N TRP0E 15 " --> pdb=" O TYR0E 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0E 16 " --> pdb=" O ILE0E 12 " (cutoff:3.500A) Processing helix chain '0E' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0E 31 " --> pdb=" O LYS0E 27 " (cutoff:3.500A) Proline residue: 0E 33 - end of helix Processing helix chain '0E' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0E 56 " --> pdb=" O GLU0E 52 " (cutoff:3.500A) Processing helix chain '0E' and resid 68 through 96 removed outlier: 3.919A pdb=" N PHE0E 72 " --> pdb=" O THR0E 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0E 73 " --> pdb=" O GLU0E 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0E 74 " --> pdb=" O GLY0E 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0E 77 " --> pdb=" O LYS0E 73 " (cutoff:3.500A) Proline residue: 0E 85 - end of helix removed outlier: 3.786A pdb=" N LYS0E 89 " --> pdb=" O PRO0E 85 " (cutoff:3.500A) Processing helix chain '0E' and resid 263 through 273 Processing helix chain '0E' and resid 276 through 284 Processing helix chain '0F' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0F 15 " --> pdb=" O TYR0F 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0F 16 " --> pdb=" O ILE0F 12 " (cutoff:3.500A) Processing helix chain '0F' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0F 31 " --> pdb=" O LYS0F 27 " (cutoff:3.500A) Proline residue: 0F 33 - end of helix Processing helix chain '0F' and resid 47 through 59 removed outlier: 3.777A pdb=" N ILE0F 56 " --> pdb=" O GLU0F 52 " (cutoff:3.500A) Processing helix chain '0F' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0F 72 " --> pdb=" O THR0F 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0F 73 " --> pdb=" O GLU0F 69 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE0F 74 " --> pdb=" O GLY0F 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0F 77 " --> pdb=" O LYS0F 73 " (cutoff:3.500A) Proline residue: 0F 85 - end of helix removed outlier: 3.786A pdb=" N LYS0F 89 " --> pdb=" O PRO0F 85 " (cutoff:3.500A) Processing helix chain '0F' and resid 263 through 273 Processing helix chain '0F' and resid 276 through 284 Processing helix chain '0G' and resid 8 through 16 removed outlier: 4.193A pdb=" N TRP0G 15 " --> pdb=" O TYR0G 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0G 16 " --> pdb=" O ILE0G 12 " (cutoff:3.500A) Processing helix chain '0G' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0G 31 " --> pdb=" O LYS0G 27 " (cutoff:3.500A) Proline residue: 0G 33 - end of helix Processing helix chain '0G' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0G 56 " --> pdb=" O GLU0G 52 " (cutoff:3.500A) Processing helix chain '0G' and resid 68 through 96 removed outlier: 3.919A pdb=" N PHE0G 72 " --> pdb=" O THR0G 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0G 73 " --> pdb=" O GLU0G 69 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE0G 74 " --> pdb=" O GLY0G 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0G 77 " --> pdb=" O LYS0G 73 " (cutoff:3.500A) Proline residue: 0G 85 - end of helix removed outlier: 3.787A pdb=" N LYS0G 89 " --> pdb=" O PRO0G 85 " (cutoff:3.500A) Processing helix chain '0G' and resid 263 through 273 Processing helix chain '0G' and resid 276 through 284 Processing helix chain '0H' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0H 15 " --> pdb=" O TYR0H 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0H 16 " --> pdb=" O ILE0H 12 " (cutoff:3.500A) Processing helix chain '0H' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0H 31 " --> pdb=" O LYS0H 27 " (cutoff:3.500A) Proline residue: 0H 33 - end of helix Processing helix chain '0H' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0H 56 " --> pdb=" O GLU0H 52 " (cutoff:3.500A) Processing helix chain '0H' and resid 68 through 96 removed outlier: 3.919A pdb=" N PHE0H 72 " --> pdb=" O THR0H 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0H 73 " --> pdb=" O GLU0H 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0H 74 " --> pdb=" O GLY0H 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0H 77 " --> pdb=" O LYS0H 73 " (cutoff:3.500A) Proline residue: 0H 85 - end of helix removed outlier: 3.787A pdb=" N LYS0H 89 " --> pdb=" O PRO0H 85 " (cutoff:3.500A) Processing helix chain '0H' and resid 263 through 273 Processing helix chain '0H' and resid 276 through 284 Processing helix chain '0I' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0I 15 " --> pdb=" O TYR0I 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0I 16 " --> pdb=" O ILE0I 12 " (cutoff:3.500A) Processing helix chain '0I' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0I 31 " --> pdb=" O LYS0I 27 " (cutoff:3.500A) Proline residue: 0I 33 - end of helix Processing helix chain '0I' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0I 56 " --> pdb=" O GLU0I 52 " (cutoff:3.500A) Processing helix chain '0I' and resid 68 through 96 removed outlier: 3.919A pdb=" N PHE0I 72 " --> pdb=" O THR0I 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0I 73 " --> pdb=" O GLU0I 69 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE0I 74 " --> pdb=" O GLY0I 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0I 77 " --> pdb=" O LYS0I 73 " (cutoff:3.500A) Proline residue: 0I 85 - end of helix removed outlier: 3.787A pdb=" N LYS0I 89 " --> pdb=" O PRO0I 85 " (cutoff:3.500A) Processing helix chain '0I' and resid 263 through 273 Processing helix chain '0I' and resid 276 through 284 Processing helix chain '0J' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0J 15 " --> pdb=" O TYR0J 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0J 16 " --> pdb=" O ILE0J 12 " (cutoff:3.500A) Processing helix chain '0J' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0J 31 " --> pdb=" O LYS0J 27 " (cutoff:3.500A) Proline residue: 0J 33 - end of helix Processing helix chain '0J' and resid 47 through 59 removed outlier: 3.776A pdb=" N ILE0J 56 " --> pdb=" O GLU0J 52 " (cutoff:3.500A) Processing helix chain '0J' and resid 68 through 96 removed outlier: 3.919A pdb=" N PHE0J 72 " --> pdb=" O THR0J 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0J 73 " --> pdb=" O GLU0J 69 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE0J 74 " --> pdb=" O GLY0J 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0J 77 " --> pdb=" O LYS0J 73 " (cutoff:3.500A) Proline residue: 0J 85 - end of helix removed outlier: 3.786A pdb=" N LYS0J 89 " --> pdb=" O PRO0J 85 " (cutoff:3.500A) Processing helix chain '0J' and resid 263 through 273 Processing helix chain '0J' and resid 276 through 284 Processing helix chain '0K' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0K 15 " --> pdb=" O TYR0K 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0K 16 " --> pdb=" O ILE0K 12 " (cutoff:3.500A) Processing helix chain '0K' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0K 31 " --> pdb=" O LYS0K 27 " (cutoff:3.500A) Proline residue: 0K 33 - end of helix Processing helix chain '0K' and resid 47 through 59 removed outlier: 3.777A pdb=" N ILE0K 56 " --> pdb=" O GLU0K 52 " (cutoff:3.500A) Processing helix chain '0K' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0K 72 " --> pdb=" O THR0K 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0K 73 " --> pdb=" O GLU0K 69 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N PHE0K 74 " --> pdb=" O GLY0K 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0K 77 " --> pdb=" O LYS0K 73 " (cutoff:3.500A) Proline residue: 0K 85 - end of helix removed outlier: 3.787A pdb=" N LYS0K 89 " --> pdb=" O PRO0K 85 " (cutoff:3.500A) Processing helix chain '0K' and resid 263 through 273 Processing helix chain '0K' and resid 276 through 284 Processing helix chain '0L' and resid 8 through 16 removed outlier: 4.194A pdb=" N TRP0L 15 " --> pdb=" O TYR0L 11 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER0L 16 " --> pdb=" O ILE0L 12 " (cutoff:3.500A) Processing helix chain '0L' and resid 23 through 36 removed outlier: 3.693A pdb=" N GLY0L 31 " --> pdb=" O LYS0L 27 " (cutoff:3.500A) Proline residue: 0L 33 - end of helix Processing helix chain '0L' and resid 47 through 59 removed outlier: 3.777A pdb=" N ILE0L 56 " --> pdb=" O GLU0L 52 " (cutoff:3.500A) Processing helix chain '0L' and resid 68 through 96 removed outlier: 3.920A pdb=" N PHE0L 72 " --> pdb=" O THR0L 68 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N LYS0L 73 " --> pdb=" O GLU0L 69 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE0L 74 " --> pdb=" O GLY0L 70 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU0L 77 " --> pdb=" O LYS0L 73 " (cutoff:3.500A) Proline residue: 0L 85 - end of helix removed outlier: 3.787A pdb=" N LYS0L 89 " --> pdb=" O PRO0L 85 " (cutoff:3.500A) Processing helix chain '0L' and resid 263 through 273 Processing helix chain '0L' and resid 276 through 284 Processing helix chain 'A' and resid 31 through 61 removed outlier: 3.633A pdb=" N LEU A 35 " --> pdb=" O GLU A 31 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 68 Processing helix chain 'B' and resid 34 through 68 Processing helix chain 'C' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL C 52 " --> pdb=" O GLU C 48 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR C 53 " --> pdb=" O ILE C 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN C 54 " --> pdb=" O GLY C 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU C 55 " --> pdb=" O LYS C 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL C 63 " --> pdb=" O GLU C 59 " (cutoff:3.500A) Processing helix chain 'C' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU C 72 " --> pdb=" O ASN C 69 " (cutoff:3.500A) Processing helix chain 'D' and resid 31 through 61 removed outlier: 3.584A pdb=" N LEU D 35 " --> pdb=" O GLU D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 68 Processing helix chain 'E' and resid 34 through 68 Processing helix chain 'F' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL F 52 " --> pdb=" O GLU F 48 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR F 53 " --> pdb=" O ILE F 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN F 54 " --> pdb=" O GLY F 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU F 55 " --> pdb=" O LYS F 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL F 63 " --> pdb=" O GLU F 59 " (cutoff:3.500A) Processing helix chain 'F' and resid 68 through 72 removed outlier: 3.518A pdb=" N LEU F 72 " --> pdb=" O ASN F 69 " (cutoff:3.500A) Processing helix chain 'G' and resid 31 through 61 removed outlier: 3.528A pdb=" N LEU G 35 " --> pdb=" O GLU G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 68 Processing helix chain 'H' and resid 34 through 68 Processing helix chain 'I' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL I 52 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR I 53 " --> pdb=" O ILE I 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN I 54 " --> pdb=" O GLY I 50 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU I 55 " --> pdb=" O LYS I 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL I 63 " --> pdb=" O GLU I 59 " (cutoff:3.500A) Processing helix chain 'I' and resid 68 through 72 removed outlier: 3.520A pdb=" N LEU I 72 " --> pdb=" O ASN I 69 " (cutoff:3.500A) Processing helix chain 'J' and resid 31 through 61 removed outlier: 3.556A pdb=" N LEU J 35 " --> pdb=" O GLU J 31 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 68 Processing helix chain 'K' and resid 34 through 68 Processing helix chain 'L' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL L 52 " --> pdb=" O GLU L 48 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR L 53 " --> pdb=" O ILE L 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN L 54 " --> pdb=" O GLY L 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU L 55 " --> pdb=" O LYS L 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL L 63 " --> pdb=" O GLU L 59 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU L 72 " --> pdb=" O ASN L 69 " (cutoff:3.500A) Processing helix chain 'M' and resid 31 through 61 removed outlier: 3.594A pdb=" N LEU M 35 " --> pdb=" O GLU M 31 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 68 Processing helix chain 'N' and resid 34 through 68 Processing helix chain 'O' and resid 34 through 65 removed outlier: 3.575A pdb=" N VAL O 52 " --> pdb=" O GLU O 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR O 53 " --> pdb=" O ILE O 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN O 54 " --> pdb=" O GLY O 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU O 55 " --> pdb=" O LYS O 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL O 63 " --> pdb=" O GLU O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU O 72 " --> pdb=" O ASN O 69 " (cutoff:3.500A) Processing helix chain 'P' and resid 31 through 61 removed outlier: 3.590A pdb=" N LEU P 35 " --> pdb=" O GLU P 31 " (cutoff:3.500A) Processing helix chain 'P' and resid 62 through 68 Processing helix chain 'Q' and resid 34 through 68 Processing helix chain 'R' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL R 52 " --> pdb=" O GLU R 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR R 53 " --> pdb=" O ILE R 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN R 54 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU R 55 " --> pdb=" O LYS R 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL R 63 " --> pdb=" O GLU R 59 " (cutoff:3.500A) Processing helix chain 'R' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU R 72 " --> pdb=" O ASN R 69 " (cutoff:3.500A) Processing helix chain 'S' and resid 31 through 61 removed outlier: 3.592A pdb=" N LEU S 35 " --> pdb=" O GLU S 31 " (cutoff:3.500A) Processing helix chain 'S' and resid 62 through 68 Processing helix chain 'T' and resid 34 through 68 Processing helix chain 'U' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL U 52 " --> pdb=" O GLU U 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR U 53 " --> pdb=" O ILE U 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN U 54 " --> pdb=" O GLY U 50 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU U 55 " --> pdb=" O LYS U 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL U 63 " --> pdb=" O GLU U 59 " (cutoff:3.500A) Processing helix chain 'U' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU U 72 " --> pdb=" O ASN U 69 " (cutoff:3.500A) Processing helix chain 'V' and resid 31 through 61 removed outlier: 3.590A pdb=" N LEU V 35 " --> pdb=" O GLU V 31 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 68 Processing helix chain 'W' and resid 34 through 68 Processing helix chain 'X' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL X 52 " --> pdb=" O GLU X 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR X 53 " --> pdb=" O ILE X 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN X 54 " --> pdb=" O GLY X 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU X 55 " --> pdb=" O LYS X 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL X 63 " --> pdb=" O GLU X 59 " (cutoff:3.500A) Processing helix chain 'X' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU X 72 " --> pdb=" O ASN X 69 " (cutoff:3.500A) Processing helix chain 'Y' and resid 31 through 61 removed outlier: 3.598A pdb=" N LEU Y 35 " --> pdb=" O GLU Y 31 " (cutoff:3.500A) Processing helix chain 'Y' and resid 62 through 68 Processing helix chain 'Z' and resid 34 through 68 Processing helix chain 'a' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL a 52 " --> pdb=" O GLU a 48 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N THR a 53 " --> pdb=" O ILE a 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN a 54 " --> pdb=" O GLY a 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU a 55 " --> pdb=" O LYS a 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL a 63 " --> pdb=" O GLU a 59 " (cutoff:3.500A) Processing helix chain 'a' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU a 72 " --> pdb=" O ASN a 69 " (cutoff:3.500A) Processing helix chain 'b' and resid 31 through 61 removed outlier: 3.567A pdb=" N LEU b 35 " --> pdb=" O GLU b 31 " (cutoff:3.500A) Processing helix chain 'b' and resid 62 through 68 Processing helix chain 'c' and resid 34 through 68 Processing helix chain 'd' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL d 52 " --> pdb=" O GLU d 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR d 53 " --> pdb=" O ILE d 49 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN d 54 " --> pdb=" O GLY d 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU d 55 " --> pdb=" O LYS d 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL d 63 " --> pdb=" O GLU d 59 " (cutoff:3.500A) Processing helix chain 'd' and resid 68 through 72 removed outlier: 3.518A pdb=" N LEU d 72 " --> pdb=" O ASN d 69 " (cutoff:3.500A) Processing helix chain 'e' and resid 31 through 61 removed outlier: 3.656A pdb=" N LEU e 35 " --> pdb=" O GLU e 31 " (cutoff:3.500A) Processing helix chain 'e' and resid 62 through 68 Processing helix chain 'f' and resid 34 through 68 Processing helix chain 'g' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL g 52 " --> pdb=" O GLU g 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR g 53 " --> pdb=" O ILE g 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN g 54 " --> pdb=" O GLY g 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLU g 55 " --> pdb=" O LYS g 51 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL g 63 " --> pdb=" O GLU g 59 " (cutoff:3.500A) Processing helix chain 'g' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU g 72 " --> pdb=" O ASN g 69 " (cutoff:3.500A) Processing helix chain 'h' and resid 31 through 61 removed outlier: 3.540A pdb=" N LEU h 35 " --> pdb=" O GLU h 31 " (cutoff:3.500A) Processing helix chain 'h' and resid 62 through 68 Processing helix chain 'i' and resid 34 through 68 Processing helix chain 'j' and resid 34 through 65 removed outlier: 3.576A pdb=" N VAL j 52 " --> pdb=" O GLU j 48 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR j 53 " --> pdb=" O ILE j 49 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASN j 54 " --> pdb=" O GLY j 50 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU j 55 " --> pdb=" O LYS j 51 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N VAL j 63 " --> pdb=" O GLU j 59 " (cutoff:3.500A) Processing helix chain 'j' and resid 68 through 72 removed outlier: 3.519A pdb=" N LEU j 72 " --> pdb=" O ASN j 69 " (cutoff:3.500A) 2568 hydrogen bonds defined for protein. 7668 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: 18.02 Time building geometry restraints manager: 23.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 22326 1.33 - 1.45: 13796 1.45 - 1.57: 36262 1.57 - 1.69: 0 1.69 - 1.81: 576 Bond restraints: 72960 Sorted by residual: bond pdb=" CB PHE0k 24 " pdb=" CG PHE0k 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.51e+00 bond pdb=" CB PHE0b 24 " pdb=" CG PHE0b 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.50e+00 bond pdb=" CB PHE0j 24 " pdb=" CG PHE0j 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.47e+00 bond pdb=" CB PHE0f 24 " pdb=" CG PHE0f 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.38e+00 bond pdb=" CB PHE0l 24 " pdb=" CG PHE0l 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.35e+00 ... (remaining 72955 not shown) Histogram of bond angle deviations from ideal: 98.94 - 105.97: 1112 105.97 - 113.01: 38996 113.01 - 120.04: 27210 120.04 - 127.08: 30648 127.08 - 134.12: 674 Bond angle restraints: 98640 Sorted by residual: angle pdb=" C ASP P 30 " pdb=" N GLU P 31 " pdb=" CA GLU P 31 " ideal model delta sigma weight residual 121.54 129.66 -8.12 1.91e+00 2.74e-01 1.81e+01 angle pdb=" C ASP e 30 " pdb=" N GLU e 31 " pdb=" CA GLU e 31 " ideal model delta sigma weight residual 121.54 129.32 -7.78 1.91e+00 2.74e-01 1.66e+01 angle pdb=" C PHE b 29 " pdb=" N ASP b 30 " pdb=" CA ASP b 30 " ideal model delta sigma weight residual 121.90 116.78 5.12 1.26e+00 6.30e-01 1.65e+01 angle pdb=" C SER0C 3 " pdb=" N TYR0C 4 " pdb=" CA TYR0C 4 " ideal model delta sigma weight residual 121.54 129.28 -7.74 1.91e+00 2.74e-01 1.64e+01 angle pdb=" C SER0A 3 " pdb=" N TYR0A 4 " pdb=" CA TYR0A 4 " ideal model delta sigma weight residual 121.54 129.28 -7.74 1.91e+00 2.74e-01 1.64e+01 ... (remaining 98635 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.74: 37972 10.74 - 21.49: 4872 21.49 - 32.23: 699 32.23 - 42.98: 329 42.98 - 53.72: 120 Dihedral angle restraints: 43992 sinusoidal: 17748 harmonic: 26244 Sorted by residual: dihedral pdb=" CA LEU0F 176 " pdb=" C LEU0F 176 " pdb=" N GLN0F 177 " pdb=" CA GLN0F 177 " ideal model delta harmonic sigma weight residual 180.00 -130.62 -49.38 0 5.00e+00 4.00e-02 9.75e+01 dihedral pdb=" CA LEU0E 176 " pdb=" C LEU0E 176 " pdb=" N GLN0E 177 " pdb=" CA GLN0E 177 " ideal model delta harmonic sigma weight residual -180.00 -130.63 -49.37 0 5.00e+00 4.00e-02 9.75e+01 dihedral pdb=" CA LEU0J 176 " pdb=" C LEU0J 176 " pdb=" N GLN0J 177 " pdb=" CA GLN0J 177 " ideal model delta harmonic sigma weight residual -180.00 -130.64 -49.36 0 5.00e+00 4.00e-02 9.75e+01 ... (remaining 43989 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.048: 6863 0.048 - 0.095: 2940 0.095 - 0.143: 778 0.143 - 0.190: 194 0.190 - 0.238: 49 Chirality restraints: 10824 Sorted by residual: chirality pdb=" CB THR0I 136 " pdb=" CA THR0I 136 " pdb=" OG1 THR0I 136 " pdb=" CG2 THR0I 136 " both_signs ideal model delta sigma weight residual False 2.55 2.31 0.24 2.00e-01 2.50e+01 1.41e+00 chirality pdb=" CB THR0G 136 " pdb=" CA THR0G 136 " pdb=" OG1 THR0G 136 " pdb=" CG2 THR0G 136 " both_signs ideal model delta sigma weight residual False 2.55 2.32 0.24 2.00e-01 2.50e+01 1.40e+00 chirality pdb=" CB THR0A 136 " pdb=" CA THR0A 136 " pdb=" OG1 THR0A 136 " pdb=" CG2 THR0A 136 " both_signs ideal model delta sigma weight residual False 2.55 2.32 0.24 2.00e-01 2.50e+01 1.39e+00 ... (remaining 10821 not shown) Planarity restraints: 12816 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU K 20 " 0.015 2.00e-02 2.50e+03 3.05e-02 9.33e+00 pdb=" C LEU K 20 " -0.053 2.00e-02 2.50e+03 pdb=" O LEU K 20 " 0.020 2.00e-02 2.50e+03 pdb=" N TYR K 21 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU N 20 " 0.015 2.00e-02 2.50e+03 3.03e-02 9.20e+00 pdb=" C LEU N 20 " -0.052 2.00e-02 2.50e+03 pdb=" O LEU N 20 " 0.020 2.00e-02 2.50e+03 pdb=" N TYR N 21 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU H 20 " 0.015 2.00e-02 2.50e+03 3.03e-02 9.17e+00 pdb=" C LEU H 20 " -0.052 2.00e-02 2.50e+03 pdb=" O LEU H 20 " 0.020 2.00e-02 2.50e+03 pdb=" N TYR H 21 " 0.018 2.00e-02 2.50e+03 ... (remaining 12813 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 3705 2.69 - 3.25: 72595 3.25 - 3.80: 120164 3.80 - 4.35: 154964 4.35 - 4.90: 247872 Nonbonded interactions: 599300 Sorted by model distance: nonbonded pdb=" OH TYR K 21 " pdb=" O GLU L 31 " model vdw 2.143 2.440 nonbonded pdb=" O ASP0B 127 " pdb=" OG1 THR0C 234 " model vdw 2.144 2.440 nonbonded pdb=" OH TYR f 21 " pdb=" O GLU g 31 " model vdw 2.154 2.440 nonbonded pdb=" OG SER0C 155 " pdb=" OG SER0D 207 " model vdw 2.155 2.440 nonbonded pdb=" OG1 THR0E 147 " pdb=" O ASN0F 215 " model vdw 2.158 2.440 ... (remaining 599295 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0A' selection = chain '0B' selection = chain '0C' selection = chain '0D' selection = chain '0E' selection = chain '0F' selection = chain '0G' selection = chain '0H' selection = chain '0I' selection = chain '0J' selection = chain '0K' selection = chain '0L' } ncs_group { reference = chain '0a' selection = chain '0b' selection = chain '0c' selection = chain '0d' selection = chain '0e' selection = chain '0f' selection = chain '0g' selection = chain '0h' selection = chain '0i' selection = chain '0j' selection = chain '0k' selection = chain '0l' } ncs_group { reference = (chain 'A' and resid 21 through 70) selection = (chain 'B' and resid 21 through 70) selection = (chain 'D' and resid 21 through 70) selection = (chain 'E' and resid 21 through 70) selection = (chain 'G' and resid 21 through 70) selection = (chain 'H' and resid 21 through 70) selection = (chain 'J' and resid 21 through 70) selection = (chain 'K' and resid 21 through 70) selection = (chain 'M' and resid 21 through 70) selection = (chain 'N' and resid 21 through 70) selection = (chain 'P' and resid 21 through 70) selection = (chain 'Q' and resid 21 through 70) selection = (chain 'S' and resid 21 through 70) selection = (chain 'T' and resid 21 through 70) selection = (chain 'V' and resid 21 through 70) selection = (chain 'W' and resid 21 through 70) selection = (chain 'Y' and resid 21 through 70) selection = (chain 'Z' and resid 21 through 70) selection = (chain 'b' and resid 21 through 70) selection = (chain 'c' and resid 21 through 70) selection = (chain 'e' and resid 21 through 70) selection = (chain 'f' and resid 21 through 70) selection = (chain 'h' and resid 21 through 70) selection = (chain 'i' and resid 21 through 70) } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' selection = chain 'L' selection = chain 'O' selection = chain 'R' selection = chain 'U' selection = chain 'X' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.990 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: 0.050 Extract box with map and model: 31.780 Check model and map are aligned: 0.860 Set scattering table: 0.490 Process input model: 133.580 Find NCS groups from input model: 4.230 Set up NCS constraints: 0.730 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 181.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7237 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 : 0.010 0.085 72960 Z= 0.646 Angle : 1.065 9.445 98640 Z= 0.595 Chirality : 0.057 0.238 10824 Planarity : 0.006 0.051 12816 Dihedral : 10.175 53.720 27000 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.03 % Allowed : 9.83 % Favored : 90.13 % Rotamer: Outliers : 0.16 % Allowed : 2.48 % Favored : 97.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.42 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.87 (0.07), residues: 8736 helix: -2.86 (0.06), residues: 3576 sheet: -4.25 (0.08), residues: 1788 loop : -2.71 (0.10), residues: 3372 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP S 60 HIS 0.012 0.003 HIS X 44 PHE 0.025 0.004 PHE0B 43 TYR 0.037 0.004 TYR0C 250 ARG 0.008 0.001 ARG0C 271 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4061 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 4049 time to evaluate : 6.466 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.9497 (mm-40) cc_final: 0.9134 (mm110) REVERT: 0a 26 HIS cc_start: 0.9278 (t70) cc_final: 0.8895 (t-90) REVERT: 0a 27 TYR cc_start: 0.8800 (m-80) cc_final: 0.8339 (m-80) REVERT: 0a 59 GLN cc_start: 0.8595 (mt0) cc_final: 0.8116 (mt0) REVERT: 0a 66 TYR cc_start: 0.7703 (t80) cc_final: 0.7300 (t80) REVERT: 0a 72 SER cc_start: 0.8332 (t) cc_final: 0.8077 (p) REVERT: 0a 137 PHE cc_start: 0.8458 (m-10) cc_final: 0.8000 (m-10) REVERT: 0a 143 GLU cc_start: 0.8868 (tp30) cc_final: 0.8373 (tp30) REVERT: 0a 146 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8292 (mt-10) REVERT: 0a 148 ILE cc_start: 0.9472 (mt) cc_final: 0.9037 (mt) REVERT: 0a 164 ASN cc_start: 0.9080 (p0) cc_final: 0.8189 (p0) REVERT: 0a 176 ASN cc_start: 0.8577 (t0) cc_final: 0.8235 (t0) REVERT: 0a 179 GLU cc_start: 0.8382 (mm-30) cc_final: 0.8023 (mm-30) REVERT: 0a 181 ASN cc_start: 0.7638 (m-40) cc_final: 0.7224 (m-40) REVERT: 0a 189 GLU cc_start: 0.8481 (mt-10) cc_final: 0.7806 (mt-10) REVERT: 0a 209 LYS cc_start: 0.9067 (mptt) cc_final: 0.8741 (mptt) REVERT: 0a 215 ASN cc_start: 0.8932 (m-40) cc_final: 0.7992 (t0) REVERT: 0a 219 ASN cc_start: 0.8272 (m-40) cc_final: 0.7910 (m110) REVERT: 0a 222 MET cc_start: 0.9059 (mmp) cc_final: 0.8091 (mtp) REVERT: 0a 229 ASN cc_start: 0.6897 (t0) cc_final: 0.6659 (p0) REVERT: 0a 267 LYS cc_start: 0.8486 (mttm) cc_final: 0.7829 (mmtt) REVERT: 0b 13 ASN cc_start: 0.8300 (t0) cc_final: 0.7326 (t0) REVERT: 0b 15 ILE cc_start: 0.9308 (mt) cc_final: 0.8886 (mm) REVERT: 0b 16 GLN cc_start: 0.9419 (mm-40) cc_final: 0.9156 (mm110) REVERT: 0b 23 TRP cc_start: 0.8143 (m100) cc_final: 0.7548 (m100) REVERT: 0b 26 HIS cc_start: 0.9316 (t70) cc_final: 0.8951 (t-90) REVERT: 0b 53 LEU cc_start: 0.9173 (mt) cc_final: 0.8936 (mt) REVERT: 0b 54 GLU cc_start: 0.7543 (mt-10) cc_final: 0.7016 (tp30) REVERT: 0b 66 TYR cc_start: 0.7545 (t80) cc_final: 0.6812 (t80) REVERT: 0b 67 LYS cc_start: 0.8687 (tttt) cc_final: 0.8420 (tptp) REVERT: 0b 73 TYR cc_start: 0.7832 (m-10) cc_final: 0.7616 (m-10) REVERT: 0b 100 TYR cc_start: 0.7787 (t80) cc_final: 0.7516 (t80) REVERT: 0b 112 MET cc_start: 0.7338 (mmm) cc_final: 0.7121 (mmm) REVERT: 0b 114 GLU cc_start: 0.6519 (mt-10) cc_final: 0.5938 (mt-10) REVERT: 0b 137 PHE cc_start: 0.8670 (m-10) cc_final: 0.8339 (m-10) REVERT: 0b 143 GLU cc_start: 0.8601 (tp30) cc_final: 0.8358 (tp30) REVERT: 0b 145 LYS cc_start: 0.9280 (ttmm) cc_final: 0.7986 (ttmm) REVERT: 0b 148 ILE cc_start: 0.9492 (mt) cc_final: 0.9159 (mt) REVERT: 0b 173 GLN cc_start: 0.8979 (tp40) cc_final: 0.8737 (tp40) REVERT: 0b 176 ASN cc_start: 0.8482 (t0) cc_final: 0.8125 (t0) REVERT: 0b 177 GLN cc_start: 0.9394 (mt0) cc_final: 0.9140 (mt0) REVERT: 0b 188 HIS cc_start: 0.7944 (t-90) cc_final: 0.7668 (t-90) REVERT: 0b 189 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8087 (mt-10) REVERT: 0b 215 ASN cc_start: 0.8786 (m-40) cc_final: 0.8019 (t0) REVERT: 0b 219 ASN cc_start: 0.8160 (m-40) cc_final: 0.7818 (m110) REVERT: 0b 222 MET cc_start: 0.9195 (mmp) cc_final: 0.8035 (mtp) REVERT: 0b 229 ASN cc_start: 0.7132 (t0) cc_final: 0.6827 (p0) REVERT: 0b 261 ARG cc_start: 0.8145 (mmt-90) cc_final: 0.7882 (mmt-90) REVERT: 0b 267 LYS cc_start: 0.8836 (mttm) cc_final: 0.8053 (mmtt) REVERT: 0b 271 LEU cc_start: 0.7843 (tp) cc_final: 0.7275 (tp) REVERT: 0b 272 TYR cc_start: 0.7529 (m-80) cc_final: 0.7317 (m-10) REVERT: 0b 274 LEU cc_start: 0.7544 (mt) cc_final: 0.7118 (mt) REVERT: 0c 13 ASN cc_start: 0.8069 (t0) cc_final: 0.7859 (t0) REVERT: 0c 16 GLN cc_start: 0.9377 (mm-40) cc_final: 0.9173 (mm110) REVERT: 0c 17 ARG cc_start: 0.8375 (ttm-80) cc_final: 0.8136 (tpp-160) REVERT: 0c 59 GLN cc_start: 0.8586 (mt0) cc_final: 0.8205 (mt0) REVERT: 0c 72 SER cc_start: 0.8809 (t) cc_final: 0.8499 (p) REVERT: 0c 73 TYR cc_start: 0.7759 (m-10) cc_final: 0.7439 (m-10) REVERT: 0c 112 MET cc_start: 0.7284 (mmm) cc_final: 0.6982 (mmm) REVERT: 0c 114 GLU cc_start: 0.6704 (mt-10) cc_final: 0.6187 (mt-10) REVERT: 0c 137 PHE cc_start: 0.8722 (m-10) cc_final: 0.8314 (m-10) REVERT: 0c 143 GLU cc_start: 0.8829 (tp30) cc_final: 0.8283 (tp30) REVERT: 0c 146 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8461 (mt-10) REVERT: 0c 148 ILE cc_start: 0.9302 (mt) cc_final: 0.9041 (mt) REVERT: 0c 156 LYS cc_start: 0.8957 (mttt) cc_final: 0.8505 (mtpt) REVERT: 0c 176 ASN cc_start: 0.8383 (t0) cc_final: 0.8018 (t0) REVERT: 0c 188 HIS cc_start: 0.7647 (t-90) cc_final: 0.7385 (t-90) REVERT: 0c 215 ASN cc_start: 0.8930 (m-40) cc_final: 0.7905 (t0) REVERT: 0c 219 ASN cc_start: 0.8433 (m-40) cc_final: 0.7859 (m110) REVERT: 0c 222 MET cc_start: 0.9072 (mmp) cc_final: 0.7818 (mtp) REVERT: 0c 229 ASN cc_start: 0.7085 (t0) cc_final: 0.6636 (p0) REVERT: 0c 267 LYS cc_start: 0.8458 (mttm) cc_final: 0.7725 (mmtt) REVERT: 0c 271 LEU cc_start: 0.7736 (tp) cc_final: 0.7407 (tp) REVERT: 0c 274 LEU cc_start: 0.7274 (mt) cc_final: 0.7038 (mt) REVERT: 0d 13 ASN cc_start: 0.8228 (t0) cc_final: 0.7317 (t0) REVERT: 0d 16 GLN cc_start: 0.9457 (mm-40) cc_final: 0.9237 (mm-40) REVERT: 0d 26 HIS cc_start: 0.9328 (t70) cc_final: 0.8889 (t-90) REVERT: 0d 59 GLN cc_start: 0.8441 (mt0) cc_final: 0.7983 (mt0) REVERT: 0d 60 PHE cc_start: 0.9068 (m-10) cc_final: 0.8848 (m-80) REVERT: 0d 66 TYR cc_start: 0.7703 (t80) cc_final: 0.7028 (t80) REVERT: 0d 100 TYR cc_start: 0.8075 (t80) cc_final: 0.7795 (t80) REVERT: 0d 112 MET cc_start: 0.7198 (mmm) cc_final: 0.6632 (mmm) REVERT: 0d 114 GLU cc_start: 0.6744 (mt-10) cc_final: 0.5628 (mt-10) REVERT: 0d 117 MET cc_start: 0.5848 (mtp) cc_final: 0.4434 (mtm) REVERT: 0d 137 PHE cc_start: 0.8635 (m-10) cc_final: 0.8099 (m-10) REVERT: 0d 143 GLU cc_start: 0.8781 (tp30) cc_final: 0.8262 (tp30) REVERT: 0d 146 GLU cc_start: 0.8919 (mt-10) cc_final: 0.8616 (mt-10) REVERT: 0d 156 LYS cc_start: 0.9078 (mttt) cc_final: 0.8852 (mtpt) REVERT: 0d 176 ASN cc_start: 0.8490 (t0) cc_final: 0.8187 (t0) REVERT: 0d 189 GLU cc_start: 0.8454 (mt-10) cc_final: 0.7526 (mt-10) REVERT: 0d 215 ASN cc_start: 0.8996 (m-40) cc_final: 0.8137 (t0) REVERT: 0d 219 ASN cc_start: 0.8026 (m-40) cc_final: 0.7572 (m-40) REVERT: 0d 222 MET cc_start: 0.9032 (mmp) cc_final: 0.8137 (mtp) REVERT: 0d 229 ASN cc_start: 0.7314 (t0) cc_final: 0.6828 (p0) REVERT: 0d 260 SER cc_start: 0.7873 (p) cc_final: 0.7328 (m) REVERT: 0d 261 ARG cc_start: 0.8281 (mmt-90) cc_final: 0.7845 (mmt-90) REVERT: 0e 13 ASN cc_start: 0.8175 (t0) cc_final: 0.7707 (t0) REVERT: 0e 16 GLN cc_start: 0.9492 (mm-40) cc_final: 0.9184 (mm110) REVERT: 0e 23 TRP cc_start: 0.8040 (m100) cc_final: 0.7724 (m100) REVERT: 0e 26 HIS cc_start: 0.9281 (t70) cc_final: 0.8945 (t-90) REVERT: 0e 51 SER cc_start: 0.8902 (p) cc_final: 0.8571 (p) REVERT: 0e 52 PHE cc_start: 0.8523 (t80) cc_final: 0.8248 (t80) REVERT: 0e 59 GLN cc_start: 0.8457 (mt0) cc_final: 0.8021 (mt0) REVERT: 0e 114 GLU cc_start: 0.6882 (mt-10) cc_final: 0.6434 (mt-10) REVERT: 0e 117 MET cc_start: 0.6291 (mtp) cc_final: 0.5745 (mtt) REVERT: 0e 137 PHE cc_start: 0.8621 (m-10) cc_final: 0.8366 (m-10) REVERT: 0e 143 GLU cc_start: 0.8829 (tp30) cc_final: 0.8339 (tp30) REVERT: 0e 145 LYS cc_start: 0.9162 (ttmm) cc_final: 0.8090 (ttmm) REVERT: 0e 146 GLU cc_start: 0.8848 (mt-10) cc_final: 0.8569 (mt-10) REVERT: 0e 148 ILE cc_start: 0.9444 (mt) cc_final: 0.9066 (mt) REVERT: 0e 173 GLN cc_start: 0.8994 (tp40) cc_final: 0.8690 (tp40) REVERT: 0e 176 ASN cc_start: 0.8288 (t0) cc_final: 0.7860 (t0) REVERT: 0e 215 ASN cc_start: 0.9094 (m-40) cc_final: 0.8005 (t0) REVERT: 0e 219 ASN cc_start: 0.8191 (m-40) cc_final: 0.7769 (m-40) REVERT: 0e 222 MET cc_start: 0.8941 (mmp) cc_final: 0.8208 (mtp) REVERT: 0e 267 LYS cc_start: 0.8732 (mttm) cc_final: 0.8040 (mmmt) REVERT: 0e 274 LEU cc_start: 0.7388 (mt) cc_final: 0.7154 (mt) REVERT: 0f 12 ILE cc_start: 0.9322 (tt) cc_final: 0.9118 (tt) REVERT: 0f 13 ASN cc_start: 0.7659 (t0) cc_final: 0.6413 (t0) REVERT: 0f 15 ILE cc_start: 0.9342 (mt) cc_final: 0.9134 (mm) REVERT: 0f 16 GLN cc_start: 0.9589 (mm-40) cc_final: 0.9356 (mm-40) REVERT: 0f 26 HIS cc_start: 0.9281 (t70) cc_final: 0.9062 (t-90) REVERT: 0f 39 PHE cc_start: 0.7354 (m-10) cc_final: 0.7022 (m-10) REVERT: 0f 54 GLU cc_start: 0.7673 (mt-10) cc_final: 0.7160 (tp30) REVERT: 0f 58 HIS cc_start: 0.8455 (m-70) cc_final: 0.8030 (m90) REVERT: 0f 59 GLN cc_start: 0.8458 (mt0) cc_final: 0.7992 (mt0) REVERT: 0f 66 TYR cc_start: 0.7461 (t80) cc_final: 0.6603 (t80) REVERT: 0f 104 PHE cc_start: 0.7829 (m-10) cc_final: 0.7550 (m-10) REVERT: 0f 137 PHE cc_start: 0.8495 (m-10) cc_final: 0.8127 (m-10) REVERT: 0f 143 GLU cc_start: 0.8666 (tp30) cc_final: 0.8159 (tp30) REVERT: 0f 145 LYS cc_start: 0.9213 (ttmm) cc_final: 0.8408 (ttmm) REVERT: 0f 146 GLU cc_start: 0.8917 (mt-10) cc_final: 0.8233 (mt-10) REVERT: 0f 148 ILE cc_start: 0.9465 (mt) cc_final: 0.9147 (mt) REVERT: 0f 176 ASN cc_start: 0.8852 (t0) cc_final: 0.8542 (t0) REVERT: 0f 179 GLU cc_start: 0.8324 (mm-30) cc_final: 0.8054 (mm-30) REVERT: 0f 181 ASN cc_start: 0.8011 (m-40) cc_final: 0.7325 (m-40) REVERT: 0f 189 GLU cc_start: 0.8463 (mt-10) cc_final: 0.8073 (mt-10) REVERT: 0f 215 ASN cc_start: 0.8978 (m-40) cc_final: 0.7984 (t0) REVERT: 0f 222 MET cc_start: 0.8700 (mmp) cc_final: 0.7823 (mtp) REVERT: 0f 267 LYS cc_start: 0.8669 (mttm) cc_final: 0.8227 (mmtt) REVERT: 0f 274 LEU cc_start: 0.7803 (mt) cc_final: 0.7399 (mt) REVERT: 0g 15 ILE cc_start: 0.9428 (mt) cc_final: 0.9209 (mm) REVERT: 0g 16 GLN cc_start: 0.9532 (mm-40) cc_final: 0.9142 (mm110) REVERT: 0g 20 ARG cc_start: 0.8515 (ttt-90) cc_final: 0.8135 (mtm180) REVERT: 0g 39 PHE cc_start: 0.7232 (m-10) cc_final: 0.6420 (m-10) REVERT: 0g 59 GLN cc_start: 0.8701 (mt0) cc_final: 0.8220 (mt0) REVERT: 0g 66 TYR cc_start: 0.7340 (t80) cc_final: 0.6308 (t80) REVERT: 0g 67 LYS cc_start: 0.8804 (tttt) cc_final: 0.8527 (tptp) REVERT: 0g 73 TYR cc_start: 0.7906 (m-10) cc_final: 0.7585 (m-10) REVERT: 0g 137 PHE cc_start: 0.8636 (m-10) cc_final: 0.8179 (m-10) REVERT: 0g 143 GLU cc_start: 0.8970 (tp30) cc_final: 0.8369 (tp30) REVERT: 0g 146 GLU cc_start: 0.8757 (mt-10) cc_final: 0.7894 (mt-10) REVERT: 0g 148 ILE cc_start: 0.9481 (mt) cc_final: 0.8983 (mt) REVERT: 0g 164 ASN cc_start: 0.9250 (p0) cc_final: 0.8820 (p0) REVERT: 0g 166 ASN cc_start: 0.9041 (m-40) cc_final: 0.8646 (m-40) REVERT: 0g 176 ASN cc_start: 0.8461 (t0) cc_final: 0.8084 (t0) REVERT: 0g 181 ASN cc_start: 0.6553 (m-40) cc_final: 0.6122 (m-40) REVERT: 0g 215 ASN cc_start: 0.8814 (m-40) cc_final: 0.8067 (t0) REVERT: 0g 219 ASN cc_start: 0.8165 (m-40) cc_final: 0.7884 (m110) REVERT: 0g 222 MET cc_start: 0.8967 (mmp) cc_final: 0.8011 (mtp) REVERT: 0g 261 ARG cc_start: 0.8255 (mmt-90) cc_final: 0.7677 (mpt180) REVERT: 0g 267 LYS cc_start: 0.8668 (mttm) cc_final: 0.7919 (mmtt) REVERT: 0g 272 TYR cc_start: 0.7483 (m-80) cc_final: 0.6869 (m-80) REVERT: 0g 274 LEU cc_start: 0.7630 (mt) cc_final: 0.7161 (mt) REVERT: 0h 15 ILE cc_start: 0.9330 (mt) cc_final: 0.9120 (mm) REVERT: 0h 16 GLN cc_start: 0.9382 (mm-40) cc_final: 0.9119 (mm-40) REVERT: 0h 18 GLN cc_start: 0.9020 (mt0) cc_final: 0.8805 (mm-40) REVERT: 0h 26 HIS cc_start: 0.9320 (t70) cc_final: 0.8992 (t-90) REVERT: 0h 66 TYR cc_start: 0.7441 (t80) cc_final: 0.7208 (t80) REVERT: 0h 73 TYR cc_start: 0.7651 (m-10) cc_final: 0.7428 (m-10) REVERT: 0h 92 VAL cc_start: 0.8799 (m) cc_final: 0.8314 (p) REVERT: 0h 112 MET cc_start: 0.7379 (mmm) cc_final: 0.7123 (mmm) REVERT: 0h 114 GLU cc_start: 0.6411 (mt-10) cc_final: 0.5857 (mt-10) REVERT: 0h 137 PHE cc_start: 0.8585 (m-10) cc_final: 0.8211 (m-10) REVERT: 0h 143 GLU cc_start: 0.8670 (tp30) cc_final: 0.8380 (tp30) REVERT: 0h 145 LYS cc_start: 0.9309 (ttmm) cc_final: 0.8885 (ttmm) REVERT: 0h 146 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8240 (mt-10) REVERT: 0h 148 ILE cc_start: 0.9541 (mt) cc_final: 0.9240 (mt) REVERT: 0h 176 ASN cc_start: 0.8442 (t0) cc_final: 0.8056 (t0) REVERT: 0h 179 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7817 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7612 (m-40) cc_final: 0.6905 (m-40) REVERT: 0h 189 GLU cc_start: 0.8577 (mt-10) cc_final: 0.7846 (mt-10) REVERT: 0h 209 LYS cc_start: 0.9166 (mptt) cc_final: 0.8942 (mptt) REVERT: 0h 215 ASN cc_start: 0.9002 (m-40) cc_final: 0.8123 (t0) REVERT: 0h 219 ASN cc_start: 0.7690 (m-40) cc_final: 0.7376 (m110) REVERT: 0h 222 MET cc_start: 0.9222 (mmp) cc_final: 0.8157 (mtp) REVERT: 0h 267 LYS cc_start: 0.8753 (mttm) cc_final: 0.8121 (mmtt) REVERT: 0h 271 LEU cc_start: 0.7950 (tp) cc_final: 0.7537 (tp) REVERT: 0i 16 GLN cc_start: 0.9437 (mm-40) cc_final: 0.9046 (mm110) REVERT: 0i 26 HIS cc_start: 0.9288 (t70) cc_final: 0.8693 (t-90) REVERT: 0i 59 GLN cc_start: 0.8525 (mt0) cc_final: 0.8078 (mt0) REVERT: 0i 73 TYR cc_start: 0.7816 (m-10) cc_final: 0.7601 (m-10) REVERT: 0i 92 VAL cc_start: 0.8844 (m) cc_final: 0.8336 (p) REVERT: 0i 100 TYR cc_start: 0.8051 (t80) cc_final: 0.7592 (t80) REVERT: 0i 104 PHE cc_start: 0.7642 (m-10) cc_final: 0.7158 (m-10) REVERT: 0i 112 MET cc_start: 0.7329 (mmm) cc_final: 0.7068 (mmm) REVERT: 0i 114 GLU cc_start: 0.6525 (mt-10) cc_final: 0.6098 (mt-10) REVERT: 0i 136 LEU cc_start: 0.8838 (mt) cc_final: 0.8587 (mt) REVERT: 0i 143 GLU cc_start: 0.8709 (tp30) cc_final: 0.8191 (tp30) REVERT: 0i 146 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8262 (mt-10) REVERT: 0i 148 ILE cc_start: 0.9493 (mt) cc_final: 0.9276 (mt) REVERT: 0i 176 ASN cc_start: 0.8227 (t0) cc_final: 0.7851 (t0) REVERT: 0i 177 GLN cc_start: 0.9408 (mt0) cc_final: 0.9176 (mt0) REVERT: 0i 189 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8339 (mt-10) REVERT: 0i 219 ASN cc_start: 0.8418 (m-40) cc_final: 0.8191 (m110) REVERT: 0i 222 MET cc_start: 0.9096 (mmp) cc_final: 0.8117 (mtp) REVERT: 0i 229 ASN cc_start: 0.7061 (t0) cc_final: 0.6710 (p0) REVERT: 0i 267 LYS cc_start: 0.8687 (mttm) cc_final: 0.7895 (mmtt) REVERT: 0i 271 LEU cc_start: 0.7631 (tp) cc_final: 0.7228 (tp) REVERT: 0i 274 LEU cc_start: 0.7263 (mt) cc_final: 0.7057 (mt) REVERT: 0j 13 ASN cc_start: 0.8012 (t0) cc_final: 0.6960 (t0) REVERT: 0j 26 HIS cc_start: 0.9215 (t70) cc_final: 0.8935 (t-90) REVERT: 0j 53 LEU cc_start: 0.9140 (mt) cc_final: 0.8930 (mt) REVERT: 0j 54 GLU cc_start: 0.7488 (mt-10) cc_final: 0.7217 (tp30) REVERT: 0j 58 HIS cc_start: 0.8603 (m-70) cc_final: 0.7943 (m90) REVERT: 0j 59 GLN cc_start: 0.8553 (mt0) cc_final: 0.8156 (mt0) REVERT: 0j 66 TYR cc_start: 0.7555 (t80) cc_final: 0.6180 (t80) REVERT: 0j 104 PHE cc_start: 0.7921 (m-10) cc_final: 0.7610 (m-10) REVERT: 0j 114 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6965 (mt-10) REVERT: 0j 137 PHE cc_start: 0.8524 (m-10) cc_final: 0.8132 (m-10) REVERT: 0j 143 GLU cc_start: 0.8695 (tp30) cc_final: 0.8476 (tp30) REVERT: 0j 148 ILE cc_start: 0.9496 (mt) cc_final: 0.9234 (mt) REVERT: 0j 176 ASN cc_start: 0.8379 (t0) cc_final: 0.8044 (t0) REVERT: 0j 179 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7875 (mm-30) REVERT: 0j 181 ASN cc_start: 0.7929 (m-40) cc_final: 0.7266 (m-40) REVERT: 0j 209 LYS cc_start: 0.9048 (mptt) cc_final: 0.8630 (mptt) REVERT: 0j 215 ASN cc_start: 0.9078 (m-40) cc_final: 0.8109 (t0) REVERT: 0j 219 ASN cc_start: 0.7955 (m-40) cc_final: 0.7733 (m-40) REVERT: 0j 222 MET cc_start: 0.8865 (mmp) cc_final: 0.8129 (mtp) REVERT: 0j 267 LYS cc_start: 0.8425 (mttm) cc_final: 0.7907 (mmtt) REVERT: 0j 272 TYR cc_start: 0.7489 (m-80) cc_final: 0.7162 (m-80) REVERT: 0j 274 LEU cc_start: 0.7781 (mt) cc_final: 0.7361 (mt) REVERT: 0k 9 TYR cc_start: 0.6052 (p90) cc_final: 0.5640 (p90) REVERT: 0k 13 ASN cc_start: 0.8165 (t0) cc_final: 0.7534 (t0) REVERT: 0k 16 GLN cc_start: 0.9442 (mm-40) cc_final: 0.9073 (mm110) REVERT: 0k 18 GLN cc_start: 0.9078 (mt0) cc_final: 0.8874 (mm-40) REVERT: 0k 26 HIS cc_start: 0.9293 (t70) cc_final: 0.8849 (t-90) REVERT: 0k 59 GLN cc_start: 0.8536 (mt0) cc_final: 0.7905 (mt0) REVERT: 0k 60 PHE cc_start: 0.9293 (m-10) cc_final: 0.9050 (m-80) REVERT: 0k 66 TYR cc_start: 0.7751 (t80) cc_final: 0.7392 (t80) REVERT: 0k 67 LYS cc_start: 0.8761 (tttt) cc_final: 0.8510 (tptp) REVERT: 0k 117 MET cc_start: 0.6500 (mtp) cc_final: 0.5844 (mtm) REVERT: 0k 137 PHE cc_start: 0.8530 (m-10) cc_final: 0.8214 (m-10) REVERT: 0k 143 GLU cc_start: 0.8765 (tp30) cc_final: 0.8131 (tp30) REVERT: 0k 148 ILE cc_start: 0.9447 (mt) cc_final: 0.9171 (mt) REVERT: 0k 173 GLN cc_start: 0.9159 (tp40) cc_final: 0.8883 (tp40) REVERT: 0k 176 ASN cc_start: 0.8584 (t0) cc_final: 0.8237 (t0) REVERT: 0k 181 ASN cc_start: 0.7693 (m-40) cc_final: 0.7336 (m-40) REVERT: 0k 188 HIS cc_start: 0.7756 (t-90) cc_final: 0.7510 (t-90) REVERT: 0k 189 GLU cc_start: 0.8534 (mt-10) cc_final: 0.8095 (mp0) REVERT: 0k 215 ASN cc_start: 0.9136 (m-40) cc_final: 0.8022 (t0) REVERT: 0k 219 ASN cc_start: 0.8210 (m-40) cc_final: 0.7831 (m-40) REVERT: 0k 222 MET cc_start: 0.8939 (mmp) cc_final: 0.8244 (mtp) REVERT: 0k 262 GLU cc_start: 0.8296 (mt-10) cc_final: 0.8036 (mt-10) REVERT: 0k 267 LYS cc_start: 0.8554 (mttm) cc_final: 0.7906 (mmtt) REVERT: 0k 272 TYR cc_start: 0.7017 (m-80) cc_final: 0.6789 (m-80) REVERT: 0k 274 LEU cc_start: 0.7573 (mt) cc_final: 0.7292 (mt) REVERT: 0l 13 ASN cc_start: 0.8238 (t0) cc_final: 0.7089 (t0) REVERT: 0l 16 GLN cc_start: 0.9371 (mm-40) cc_final: 0.8982 (mm110) REVERT: 0l 21 ASN cc_start: 0.9126 (m-40) cc_final: 0.8900 (m-40) REVERT: 0l 26 HIS cc_start: 0.9270 (t70) cc_final: 0.8880 (t-90) REVERT: 0l 56 SER cc_start: 0.9538 (m) cc_final: 0.9252 (t) REVERT: 0l 59 GLN cc_start: 0.8596 (mt0) cc_final: 0.7852 (mt0) REVERT: 0l 60 PHE cc_start: 0.9176 (m-10) cc_final: 0.8814 (m-80) REVERT: 0l 66 TYR cc_start: 0.7673 (t80) cc_final: 0.6515 (t80) REVERT: 0l 67 LYS cc_start: 0.8727 (tttt) cc_final: 0.8490 (tptp) REVERT: 0l 104 PHE cc_start: 0.7315 (m-10) cc_final: 0.6883 (m-10) REVERT: 0l 112 MET cc_start: 0.7086 (mmm) cc_final: 0.6814 (mmm) REVERT: 0l 114 GLU cc_start: 0.6941 (mt-10) cc_final: 0.6211 (mt-10) REVERT: 0l 117 MET cc_start: 0.5772 (mtp) cc_final: 0.5405 (mtm) REVERT: 0l 136 LEU cc_start: 0.8826 (mt) cc_final: 0.8004 (tp) REVERT: 0l 137 PHE cc_start: 0.8608 (m-10) cc_final: 0.8201 (m-10) REVERT: 0l 143 GLU cc_start: 0.8762 (tp30) cc_final: 0.8416 (tp30) REVERT: 0l 145 LYS cc_start: 0.9218 (ttmm) cc_final: 0.8921 (ttmm) REVERT: 0l 146 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8213 (mt-10) REVERT: 0l 148 ILE cc_start: 0.9450 (mt) cc_final: 0.9167 (mt) REVERT: 0l 181 ASN cc_start: 0.7756 (m-40) cc_final: 0.7484 (m-40) REVERT: 0l 189 GLU cc_start: 0.8695 (mt-10) cc_final: 0.7846 (mt-10) REVERT: 0l 214 LYS cc_start: 0.9723 (tttt) cc_final: 0.9492 (tttt) REVERT: 0l 215 ASN cc_start: 0.9054 (m-40) cc_final: 0.8031 (t0) REVERT: 0l 219 ASN cc_start: 0.7842 (m-40) cc_final: 0.7438 (m-40) REVERT: 0l 222 MET cc_start: 0.9081 (mmp) cc_final: 0.8347 (mtp) REVERT: 0l 229 ASN cc_start: 0.7283 (t0) cc_final: 0.6642 (p0) REVERT: 0l 261 ARG cc_start: 0.8288 (mmt-90) cc_final: 0.7898 (mmt180) REVERT: 0l 262 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7810 (mt-10) REVERT: 0A 40 TYR cc_start: 0.7683 (p90) cc_final: 0.7385 (p90) REVERT: 0A 64 ILE cc_start: 0.9318 (pt) cc_final: 0.8777 (pt) REVERT: 0A 78 THR cc_start: 0.8445 (m) cc_final: 0.7999 (p) REVERT: 0A 79 TRP cc_start: 0.8117 (t60) cc_final: 0.7221 (t60) REVERT: 0A 82 ILE cc_start: 0.9208 (mt) cc_final: 0.8910 (mt) REVERT: 0A 84 MET cc_start: 0.8569 (mmm) cc_final: 0.8262 (mmm) REVERT: 0A 89 LYS cc_start: 0.9090 (mttt) cc_final: 0.8829 (mttm) REVERT: 0A 95 LEU cc_start: 0.9059 (tp) cc_final: 0.8785 (tp) REVERT: 0A 249 ASP cc_start: 0.8357 (p0) cc_final: 0.8050 (p0) REVERT: 0A 281 ILE cc_start: 0.9342 (mt) cc_final: 0.8570 (mt) REVERT: 0B 9 ARG cc_start: 0.8250 (ptt90) cc_final: 0.7902 (mtm110) REVERT: 0B 28 ILE cc_start: 0.9028 (mt) cc_final: 0.8808 (mt) REVERT: 0B 30 LYS cc_start: 0.8874 (mttm) cc_final: 0.8608 (mttp) REVERT: 0B 40 TYR cc_start: 0.8328 (p90) cc_final: 0.8005 (p90) REVERT: 0B 58 ASN cc_start: 0.8861 (t0) cc_final: 0.8535 (t0) REVERT: 0B 59 PHE cc_start: 0.9026 (m-10) cc_final: 0.8813 (m-10) REVERT: 0B 61 MET cc_start: 0.6604 (mmm) cc_final: 0.6284 (mmm) REVERT: 0B 64 ILE cc_start: 0.9400 (pt) cc_final: 0.9023 (pt) REVERT: 0B 78 THR cc_start: 0.8819 (m) cc_final: 0.8340 (p) REVERT: 0B 79 TRP cc_start: 0.8188 (t60) cc_final: 0.7286 (t60) REVERT: 0B 82 ILE cc_start: 0.9259 (mt) cc_final: 0.8933 (mt) REVERT: 0B 94 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7825 (mm-30) REVERT: 0B 95 LEU cc_start: 0.9030 (tp) cc_final: 0.8776 (tp) REVERT: 0B 240 LEU cc_start: 0.8617 (tp) cc_final: 0.8318 (tt) REVERT: 0B 268 MET cc_start: 0.7275 (mtm) cc_final: 0.6895 (mtm) REVERT: 0B 281 ILE cc_start: 0.9284 (mt) cc_final: 0.8960 (mt) REVERT: 0B 283 ASN cc_start: 0.8911 (m-40) cc_final: 0.8212 (t0) REVERT: 0C 13 GLU cc_start: 0.8863 (mt-10) cc_final: 0.8657 (mt-10) REVERT: 0C 34 LYS cc_start: 0.8710 (mmtt) cc_final: 0.8481 (mmtt) REVERT: 0C 40 TYR cc_start: 0.8125 (p90) cc_final: 0.7901 (p90) REVERT: 0C 64 ILE cc_start: 0.9366 (pt) cc_final: 0.8726 (pt) REVERT: 0C 79 TRP cc_start: 0.8499 (t60) cc_final: 0.7696 (t60) REVERT: 0C 82 ILE cc_start: 0.9117 (mt) cc_final: 0.8793 (mt) REVERT: 0C 95 LEU cc_start: 0.9000 (tp) cc_final: 0.8778 (tp) REVERT: 0C 115 ASP cc_start: 0.8404 (m-30) cc_final: 0.8202 (t0) REVERT: 0C 212 THR cc_start: 0.8276 (m) cc_final: 0.8072 (p) REVERT: 0C 279 GLN cc_start: 0.8885 (mm-40) cc_final: 0.8564 (mm-40) REVERT: 0C 281 ILE cc_start: 0.9407 (mt) cc_final: 0.9024 (mt) REVERT: 0D 9 ARG cc_start: 0.8247 (ptt90) cc_final: 0.8036 (ttp-110) REVERT: 0D 13 GLU cc_start: 0.8807 (mt-10) cc_final: 0.8473 (mt-10) REVERT: 0D 40 TYR cc_start: 0.7885 (p90) cc_final: 0.7510 (p90) REVERT: 0D 56 ILE cc_start: 0.9421 (pt) cc_final: 0.9135 (pt) REVERT: 0D 61 MET cc_start: 0.6154 (mmm) cc_final: 0.5700 (mmm) REVERT: 0D 74 PHE cc_start: 0.8390 (t80) cc_final: 0.8034 (t80) REVERT: 0D 79 TRP cc_start: 0.8276 (t60) cc_final: 0.7365 (t60) REVERT: 0D 82 ILE cc_start: 0.9345 (mt) cc_final: 0.8842 (mt) REVERT: 0D 83 ASN cc_start: 0.8536 (m-40) cc_final: 0.8328 (m-40) REVERT: 0D 90 LEU cc_start: 0.8837 (mt) cc_final: 0.8634 (mt) REVERT: 0D 260 THR cc_start: 0.8241 (p) cc_final: 0.8019 (t) REVERT: 0D 281 ILE cc_start: 0.9386 (mt) cc_final: 0.9012 (mt) REVERT: 0E 6 MET cc_start: 0.7940 (ptm) cc_final: 0.7644 (ptm) REVERT: 0E 7 GLN cc_start: 0.9035 (mm-40) cc_final: 0.8566 (mm-40) REVERT: 0E 10 THR cc_start: 0.9331 (m) cc_final: 0.8968 (m) REVERT: 0E 30 LYS cc_start: 0.9070 (mttm) cc_final: 0.8727 (mttp) REVERT: 0E 57 ARG cc_start: 0.8742 (mmm-85) cc_final: 0.7992 (tpp80) REVERT: 0E 64 ILE cc_start: 0.9387 (pt) cc_final: 0.8836 (pt) REVERT: 0E 79 TRP cc_start: 0.8355 (t60) cc_final: 0.7475 (t60) REVERT: 0E 86 TYR cc_start: 0.8768 (t80) cc_final: 0.7968 (t80) REVERT: 0E 94 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7695 (mm-30) REVERT: 0E 281 ILE cc_start: 0.9385 (mt) cc_final: 0.8821 (mt) REVERT: 0F 7 GLN cc_start: 0.8955 (mm-40) cc_final: 0.8712 (mm-40) REVERT: 0F 9 ARG cc_start: 0.8091 (ptt90) cc_final: 0.7729 (mtm110) REVERT: 0F 30 LYS cc_start: 0.8698 (mttm) cc_final: 0.8405 (mttp) REVERT: 0F 40 TYR cc_start: 0.8122 (p90) cc_final: 0.7869 (p90) REVERT: 0F 74 PHE cc_start: 0.8393 (t80) cc_final: 0.7210 (t80) REVERT: 0F 78 THR cc_start: 0.8441 (m) cc_final: 0.6587 (m) REVERT: 0F 79 TRP cc_start: 0.8179 (t60) cc_final: 0.7376 (t60) REVERT: 0F 82 ILE cc_start: 0.9030 (mt) cc_final: 0.8511 (mt) REVERT: 0F 160 ASP cc_start: 0.7383 (m-30) cc_final: 0.6979 (m-30) REVERT: 0F 212 THR cc_start: 0.8823 (m) cc_final: 0.8569 (p) REVERT: 0F 281 ILE cc_start: 0.9368 (mt) cc_final: 0.8954 (mt) REVERT: 0F 282 PHE cc_start: 0.8724 (m-10) cc_final: 0.8323 (m-10) REVERT: 0F 286 GLN cc_start: 0.8438 (mp10) cc_final: 0.8028 (mp10) REVERT: 0G 9 ARG cc_start: 0.8650 (ptt90) cc_final: 0.8064 (mtm110) REVERT: 0G 10 THR cc_start: 0.9300 (m) cc_final: 0.9034 (m) REVERT: 0G 11 TYR cc_start: 0.7940 (t80) cc_final: 0.7728 (t80) REVERT: 0G 28 ILE cc_start: 0.9007 (mt) cc_final: 0.8722 (mt) REVERT: 0G 36 PHE cc_start: 0.8312 (m-10) cc_final: 0.8081 (m-10) REVERT: 0G 40 TYR cc_start: 0.7888 (p90) cc_final: 0.7544 (p90) REVERT: 0G 57 ARG cc_start: 0.8467 (mmm-85) cc_final: 0.7881 (mmm160) REVERT: 0G 64 ILE cc_start: 0.9214 (pt) cc_final: 0.8693 (pt) REVERT: 0G 78 THR cc_start: 0.8784 (m) cc_final: 0.8467 (m) REVERT: 0G 79 TRP cc_start: 0.8189 (t60) cc_final: 0.7390 (t60) REVERT: 0G 106 VAL cc_start: 0.9309 (m) cc_final: 0.9108 (p) REVERT: 0G 115 ASP cc_start: 0.8402 (m-30) cc_final: 0.8115 (t0) REVERT: 0G 274 LEU cc_start: 0.9192 (mt) cc_final: 0.8972 (mp) REVERT: 0G 281 ILE cc_start: 0.9379 (mt) cc_final: 0.8847 (mt) REVERT: 0H 9 ARG cc_start: 0.8221 (ptt90) cc_final: 0.8009 (mtm110) REVERT: 0H 30 LYS cc_start: 0.8847 (mttm) cc_final: 0.8634 (mttp) REVERT: 0H 40 TYR cc_start: 0.8191 (p90) cc_final: 0.7764 (p90) REVERT: 0H 58 ASN cc_start: 0.8923 (t0) cc_final: 0.8658 (t0) REVERT: 0H 61 MET cc_start: 0.6886 (mmm) cc_final: 0.6342 (mmm) REVERT: 0H 64 ILE cc_start: 0.9375 (pt) cc_final: 0.9138 (pt) REVERT: 0H 74 PHE cc_start: 0.8638 (t80) cc_final: 0.8377 (t80) REVERT: 0H 79 TRP cc_start: 0.8339 (t60) cc_final: 0.7497 (t60) REVERT: 0H 167 LEU cc_start: 0.8213 (mt) cc_final: 0.7979 (mt) REVERT: 0H 268 MET cc_start: 0.7403 (mtm) cc_final: 0.7147 (mtm) REVERT: 0H 274 LEU cc_start: 0.9146 (mt) cc_final: 0.8936 (mt) REVERT: 0H 281 ILE cc_start: 0.9330 (mt) cc_final: 0.9048 (mt) REVERT: 0I 30 LYS cc_start: 0.8984 (mttm) cc_final: 0.8624 (mttp) REVERT: 0I 34 LYS cc_start: 0.8699 (mmtt) cc_final: 0.8313 (mmtt) REVERT: 0I 40 TYR cc_start: 0.7727 (p90) cc_final: 0.7526 (p90) REVERT: 0I 56 ILE cc_start: 0.9272 (pt) cc_final: 0.9034 (mt) REVERT: 0I 57 ARG cc_start: 0.8717 (mmm-85) cc_final: 0.8069 (tpp80) REVERT: 0I 64 ILE cc_start: 0.9364 (pt) cc_final: 0.8855 (pt) REVERT: 0I 79 TRP cc_start: 0.8220 (t60) cc_final: 0.7425 (t60) REVERT: 0I 82 ILE cc_start: 0.9224 (mt) cc_final: 0.8952 (mt) REVERT: 0I 86 TYR cc_start: 0.8529 (t80) cc_final: 0.7918 (t80) REVERT: 0I 89 LYS cc_start: 0.9242 (mttt) cc_final: 0.8984 (mtpp) REVERT: 0I 95 LEU cc_start: 0.8978 (tp) cc_final: 0.8706 (tp) REVERT: 0I 103 ASN cc_start: 0.7988 (m-40) cc_final: 0.7782 (t0) REVERT: 0I 115 ASP cc_start: 0.8408 (m-30) cc_final: 0.8067 (t0) REVERT: 0I 212 THR cc_start: 0.8404 (m) cc_final: 0.8172 (p) REVERT: 0I 258 ILE cc_start: 0.8870 (pt) cc_final: 0.8529 (pt) REVERT: 0I 268 MET cc_start: 0.7441 (mtm) cc_final: 0.7177 (mtm) REVERT: 0I 281 ILE cc_start: 0.9377 (mt) cc_final: 0.8601 (mt) REVERT: 0I 282 PHE cc_start: 0.8593 (m-10) cc_final: 0.8047 (m-10) REVERT: 0J 11 TYR cc_start: 0.7635 (t80) cc_final: 0.7230 (t80) REVERT: 0J 28 ILE cc_start: 0.9134 (mt) cc_final: 0.8862 (tp) REVERT: 0J 34 LYS cc_start: 0.8697 (mmtt) cc_final: 0.8309 (mmtt) REVERT: 0J 40 TYR cc_start: 0.7785 (p90) cc_final: 0.7559 (p90) REVERT: 0J 58 ASN cc_start: 0.9066 (t0) cc_final: 0.8819 (t0) REVERT: 0J 74 PHE cc_start: 0.8387 (t80) cc_final: 0.7827 (t80) REVERT: 0J 75 HIS cc_start: 0.8569 (m-70) cc_final: 0.8201 (m170) REVERT: 0J 79 TRP cc_start: 0.8239 (t60) cc_final: 0.7377 (t60) REVERT: 0J 82 ILE cc_start: 0.9220 (mt) cc_final: 0.8648 (mt) REVERT: 0J 89 LYS cc_start: 0.9266 (mttt) cc_final: 0.9037 (mttm) REVERT: 0J 92 GLU cc_start: 0.8144 (mt-10) cc_final: 0.7921 (mt-10) REVERT: 0J 103 ASN cc_start: 0.7903 (m-40) cc_final: 0.7493 (m110) REVERT: 0J 260 THR cc_start: 0.8250 (p) cc_final: 0.7985 (t) REVERT: 0J 281 ILE cc_start: 0.9428 (mt) cc_final: 0.9051 (mt) REVERT: 0K 9 ARG cc_start: 0.8185 (ptt90) cc_final: 0.7962 (ttp80) REVERT: 0K 13 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8658 (mt-10) REVERT: 0K 36 PHE cc_start: 0.8619 (m-10) cc_final: 0.8284 (m-10) REVERT: 0K 40 TYR cc_start: 0.7911 (p90) cc_final: 0.7626 (p90) REVERT: 0K 56 ILE cc_start: 0.9470 (pt) cc_final: 0.8935 (mt) REVERT: 0K 57 ARG cc_start: 0.8716 (mmm-85) cc_final: 0.7734 (mmm160) REVERT: 0K 64 ILE cc_start: 0.9364 (pt) cc_final: 0.8802 (pt) REVERT: 0K 79 TRP cc_start: 0.8303 (t60) cc_final: 0.7387 (t60) REVERT: 0K 82 ILE cc_start: 0.9038 (mt) cc_final: 0.8713 (mt) REVERT: 0K 90 LEU cc_start: 0.8923 (mt) cc_final: 0.8675 (mt) REVERT: 0K 94 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7637 (mm-30) REVERT: 0K 95 LEU cc_start: 0.9069 (tp) cc_final: 0.8825 (tp) REVERT: 0K 271 ARG cc_start: 0.8609 (mtt180) cc_final: 0.8319 (mtt180) REVERT: 0K 281 ILE cc_start: 0.9370 (mt) cc_final: 0.8656 (mt) REVERT: 0L 9 ARG cc_start: 0.8229 (ptt90) cc_final: 0.7893 (mtm110) REVERT: 0L 11 TYR cc_start: 0.7636 (t80) cc_final: 0.7404 (t80) REVERT: 0L 28 ILE cc_start: 0.9072 (mt) cc_final: 0.8810 (mt) REVERT: 0L 40 TYR cc_start: 0.7776 (p90) cc_final: 0.7413 (p90) REVERT: 0L 56 ILE cc_start: 0.9435 (pt) cc_final: 0.9135 (mt) REVERT: 0L 78 THR cc_start: 0.8730 (m) cc_final: 0.8368 (p) REVERT: 0L 79 TRP cc_start: 0.8246 (t60) cc_final: 0.7337 (t60) REVERT: 0L 82 ILE cc_start: 0.9175 (mt) cc_final: 0.8694 (mt) REVERT: 0L 103 ASN cc_start: 0.8203 (m-40) cc_final: 0.7953 (t0) REVERT: 0L 193 ILE cc_start: 0.7536 (tt) cc_final: 0.7159 (pt) REVERT: 0L 212 THR cc_start: 0.8738 (m) cc_final: 0.8503 (p) REVERT: 0L 249 ASP cc_start: 0.8309 (p0) cc_final: 0.7918 (p0) REVERT: 0L 281 ILE cc_start: 0.9386 (mt) cc_final: 0.8774 (mt) REVERT: 0L 282 PHE cc_start: 0.8462 (m-10) cc_final: 0.8018 (m-10) REVERT: 0L 286 GLN cc_start: 0.8524 (mp10) cc_final: 0.7949 (mp10) REVERT: A 38 LYS cc_start: 0.9184 (mttt) cc_final: 0.8975 (mtpt) REVERT: A 56 LEU cc_start: 0.8695 (mt) cc_final: 0.8487 (mt) REVERT: B 16 MET cc_start: 0.6662 (mmm) cc_final: 0.6306 (mmm) REVERT: B 26 PRO cc_start: 0.8224 (Cg_endo) cc_final: 0.7850 (Cg_exo) REVERT: C 38 LYS cc_start: 0.9247 (tptt) cc_final: 0.8984 (ttpp) REVERT: C 47 ASN cc_start: 0.8396 (m-40) cc_final: 0.8186 (m-40) REVERT: D 56 LEU cc_start: 0.8786 (mt) cc_final: 0.7853 (mt) REVERT: E 16 MET cc_start: 0.6148 (mmm) cc_final: 0.5659 (mmm) REVERT: F 45 TYR cc_start: 0.8329 (t80) cc_final: 0.8071 (t80) REVERT: F 60 TRP cc_start: 0.7844 (t60) cc_final: 0.7020 (t60) REVERT: F 61 ASN cc_start: 0.7958 (m-40) cc_final: 0.7424 (m-40) REVERT: G 41 LYS cc_start: 0.8759 (mttt) cc_final: 0.8531 (mttt) REVERT: G 56 LEU cc_start: 0.8609 (mt) cc_final: 0.8394 (mp) REVERT: H 17 MET cc_start: 0.6550 (ttm) cc_final: 0.6107 (tmm) REVERT: H 48 GLU cc_start: 0.8937 (mt-10) cc_final: 0.8710 (mt-10) REVERT: I 42 ILE cc_start: 0.9450 (mt) cc_final: 0.9152 (mm) REVERT: I 45 TYR cc_start: 0.8280 (t80) cc_final: 0.7823 (t80) REVERT: J 36 LEU cc_start: 0.9207 (mt) cc_final: 0.8915 (mt) REVERT: J 38 LYS cc_start: 0.9225 (mttt) cc_final: 0.9016 (mmmt) REVERT: J 41 LYS cc_start: 0.8725 (mttt) cc_final: 0.8469 (mttt) REVERT: J 45 TYR cc_start: 0.8433 (m-10) cc_final: 0.8097 (m-10) REVERT: K 16 MET cc_start: 0.6902 (mmm) cc_final: 0.6499 (mmm) REVERT: K 17 MET cc_start: 0.6635 (ttm) cc_final: 0.6141 (tmm) REVERT: L 42 ILE cc_start: 0.9460 (mt) cc_final: 0.9036 (mm) REVERT: M 36 LEU cc_start: 0.9292 (mt) cc_final: 0.8860 (mm) REVERT: M 38 LYS cc_start: 0.9138 (mttt) cc_final: 0.8834 (mmmt) REVERT: M 45 TYR cc_start: 0.8415 (m-10) cc_final: 0.7637 (m-10) REVERT: N 17 MET cc_start: 0.7079 (ttm) cc_final: 0.6326 (tmm) REVERT: N 41 LYS cc_start: 0.8788 (mttt) cc_final: 0.8488 (mttt) REVERT: O 38 LYS cc_start: 0.9321 (tptt) cc_final: 0.9056 (ttpp) REVERT: O 43 ILE cc_start: 0.9589 (mt) cc_final: 0.9387 (mt) REVERT: O 45 TYR cc_start: 0.8430 (t80) cc_final: 0.8077 (t80) REVERT: O 60 TRP cc_start: 0.8052 (t60) cc_final: 0.7349 (t60) REVERT: O 61 ASN cc_start: 0.8049 (m-40) cc_final: 0.7553 (m-40) REVERT: P 36 LEU cc_start: 0.9422 (mt) cc_final: 0.8827 (mt) REVERT: P 38 LYS cc_start: 0.9167 (mttt) cc_final: 0.8815 (mmmt) REVERT: P 40 ASN cc_start: 0.8555 (m-40) cc_final: 0.8241 (m-40) REVERT: P 41 LYS cc_start: 0.8818 (mttt) cc_final: 0.8566 (mtmt) REVERT: P 56 LEU cc_start: 0.8696 (mt) cc_final: 0.8175 (mt) REVERT: Q 16 MET cc_start: 0.6998 (mmm) cc_final: 0.6607 (mmm) REVERT: Q 17 MET cc_start: 0.6582 (ttm) cc_final: 0.5942 (tmm) REVERT: Q 66 TRP cc_start: 0.8335 (t-100) cc_final: 0.7976 (t-100) REVERT: R 45 TYR cc_start: 0.8404 (t80) cc_final: 0.8194 (t80) REVERT: R 60 TRP cc_start: 0.8226 (t60) cc_final: 0.7461 (t60) REVERT: R 61 ASN cc_start: 0.7984 (m-40) cc_final: 0.7647 (m-40) REVERT: S 38 LYS cc_start: 0.9075 (mttt) cc_final: 0.8500 (mmmt) REVERT: S 41 LYS cc_start: 0.8759 (mttt) cc_final: 0.8293 (mtmt) REVERT: S 45 TYR cc_start: 0.8599 (m-10) cc_final: 0.8260 (m-10) REVERT: S 56 LEU cc_start: 0.8472 (mt) cc_final: 0.7769 (mt) REVERT: T 39 MET cc_start: 0.8493 (ttp) cc_final: 0.8126 (ttp) REVERT: T 52 VAL cc_start: 0.7173 (t) cc_final: 0.6816 (m) REVERT: U 45 TYR cc_start: 0.8355 (t80) cc_final: 0.8104 (t80) REVERT: U 60 TRP cc_start: 0.8297 (t60) cc_final: 0.7598 (t60) REVERT: V 36 LEU cc_start: 0.9083 (mt) cc_final: 0.8857 (mt) REVERT: V 38 LYS cc_start: 0.8869 (mttt) cc_final: 0.8661 (mmmt) REVERT: V 56 LEU cc_start: 0.8474 (mt) cc_final: 0.7885 (mt) REVERT: W 16 MET cc_start: 0.6893 (mmm) cc_final: 0.6566 (mmm) REVERT: W 17 MET cc_start: 0.6476 (ttm) cc_final: 0.6210 (tmm) REVERT: W 37 GLU cc_start: 0.7486 (mt-10) cc_final: 0.6955 (mt-10) REVERT: W 52 VAL cc_start: 0.7201 (t) cc_final: 0.6887 (m) REVERT: X 37 GLU cc_start: 0.8447 (tp30) cc_final: 0.8052 (tp30) REVERT: X 38 LYS cc_start: 0.9347 (tptt) cc_final: 0.9077 (tptt) REVERT: X 39 MET cc_start: 0.9067 (mtp) cc_final: 0.8728 (mtp) REVERT: X 41 LYS cc_start: 0.9184 (mtpt) cc_final: 0.8013 (mmmm) REVERT: X 60 TRP cc_start: 0.7801 (t60) cc_final: 0.7166 (t60) REVERT: Y 45 TYR cc_start: 0.8742 (m-10) cc_final: 0.8317 (m-10) REVERT: Y 56 LEU cc_start: 0.8358 (mt) cc_final: 0.7652 (mt) REVERT: a 38 LYS cc_start: 0.9164 (tptt) cc_final: 0.8850 (tmmt) REVERT: a 45 TYR cc_start: 0.8349 (t80) cc_final: 0.7438 (t80) REVERT: b 41 LYS cc_start: 0.8640 (mttt) cc_final: 0.8373 (mttt) REVERT: b 45 TYR cc_start: 0.8590 (m-10) cc_final: 0.8359 (m-80) REVERT: b 56 LEU cc_start: 0.8712 (mt) cc_final: 0.8331 (mt) REVERT: c 16 MET cc_start: 0.6807 (mmm) cc_final: 0.6332 (mmm) REVERT: c 17 MET cc_start: 0.6702 (ttm) cc_final: 0.6346 (tmm) REVERT: d 45 TYR cc_start: 0.8459 (t80) cc_final: 0.8143 (t80) REVERT: e 36 LEU cc_start: 0.9423 (mt) cc_final: 0.9183 (mm) REVERT: e 38 LYS cc_start: 0.9167 (mttt) cc_final: 0.8901 (mmmt) REVERT: e 45 TYR cc_start: 0.8534 (m-10) cc_final: 0.7518 (m-10) REVERT: e 56 LEU cc_start: 0.8753 (mt) cc_final: 0.8529 (mt) REVERT: f 16 MET cc_start: 0.6235 (mmm) cc_final: 0.6010 (mmm) REVERT: f 17 MET cc_start: 0.6889 (ttm) cc_final: 0.6382 (tmm) REVERT: f 38 LYS cc_start: 0.9254 (tttp) cc_final: 0.8994 (tttp) REVERT: g 42 ILE cc_start: 0.9381 (mt) cc_final: 0.9090 (mt) REVERT: g 43 ILE cc_start: 0.9571 (mt) cc_final: 0.9323 (mt) REVERT: g 45 TYR cc_start: 0.8383 (t80) cc_final: 0.7538 (t80) REVERT: h 38 LYS cc_start: 0.9374 (mttt) cc_final: 0.8867 (tptm) REVERT: h 45 TYR cc_start: 0.8019 (m-10) cc_final: 0.7690 (m-80) REVERT: h 46 LEU cc_start: 0.9306 (mt) cc_final: 0.9042 (mp) REVERT: h 56 LEU cc_start: 0.8763 (mt) cc_final: 0.8456 (mt) REVERT: i 16 MET cc_start: 0.6293 (mmm) cc_final: 0.5385 (mmm) REVERT: i 17 MET cc_start: 0.6766 (ttm) cc_final: 0.6120 (tmm) REVERT: j 45 TYR cc_start: 0.8324 (t80) cc_final: 0.7641 (t80) REVERT: j 60 TRP cc_start: 0.8208 (t60) cc_final: 0.7795 (t60) REVERT: j 61 ASN cc_start: 0.7991 (m-40) cc_final: 0.7606 (m-40) outliers start: 12 outliers final: 6 residues processed: 4061 average time/residue: 0.7297 time to fit residues: 4907.7546 Evaluate side-chains 3516 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 3510 time to evaluate : 6.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0K residue 247 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 739 optimal weight: 0.7980 chunk 663 optimal weight: 0.6980 chunk 368 optimal weight: 3.9990 chunk 226 optimal weight: 0.6980 chunk 447 optimal weight: 0.9980 chunk 354 optimal weight: 0.7980 chunk 686 optimal weight: 0.6980 chunk 265 optimal weight: 0.7980 chunk 417 optimal weight: 0.5980 chunk 511 optimal weight: 0.9980 chunk 795 optimal weight: 4.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 123 ASN 0a 151 ASN ** 0a 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 211 ASN 0a 275 ASN 0b 32 GLN 0b 58 HIS 0b 151 ASN ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 32 GLN 0c 58 HIS 0c 123 ASN 0c 151 ASN 0d 32 GLN ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN ** 0d 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 32 GLN 0e 269 ASN 0f 32 GLN 0f 269 ASN 0g 151 ASN 0h 13 ASN 0h 151 ASN 0i 32 GLN 0i 151 ASN 0j 32 GLN ** 0j 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 275 ASN 0k 32 GLN 0k 58 HIS 0l 32 GLN ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 211 ASN ** 0A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 75 HIS 0A 162 ASN 0A 192 GLN 0B 75 HIS ** 0B 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 162 ASN 0B 192 GLN ** 0B 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 75 HIS ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 162 ASN 0C 192 GLN 0C 196 HIS 0C 279 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 162 ASN 0D 192 GLN ** 0D 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 17 GLN ** 0E 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 162 ASN 0E 192 GLN 0E 196 HIS ** 0E 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 162 ASN 0F 192 GLN ** 0G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 162 ASN ** 0G 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 237 ASN ** 0H 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 162 ASN 0H 192 GLN 0H 237 ASN 0I 17 GLN ** 0I 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 162 ASN 0I 192 GLN 0I 279 GLN 0J 17 GLN ** 0J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 162 ASN 0J 192 GLN 0K 17 GLN ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 162 ASN 0K 192 GLN ** 0K 279 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 17 GLN ** 0L 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 162 ASN 0L 192 GLN 0L 196 HIS 0L 237 ASN A 54 ASN B 40 ASN C 61 ASN D 40 ASN ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 61 ASN G 44 HIS ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 61 ASN J 44 HIS J 54 ASN M 44 HIS ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 40 ASN O 61 ASN Q 40 ASN U 61 ASN X 61 ASN Z 40 ASN b 54 ASN c 40 ASN d 61 ASN f 40 ASN h 40 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 89 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7249 moved from start: 0.3454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 72960 Z= 0.248 Angle : 0.703 8.732 98640 Z= 0.383 Chirality : 0.044 0.306 10824 Planarity : 0.005 0.053 12816 Dihedral : 6.275 33.512 9594 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 19.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.11 % Favored : 92.89 % Rotamer: Outliers : 4.14 % Allowed : 13.79 % Favored : 82.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.28 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.29 (0.08), residues: 8736 helix: -1.01 (0.08), residues: 3828 sheet: -3.98 (0.09), residues: 1728 loop : -2.32 (0.11), residues: 3180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP0J 15 HIS 0.011 0.002 HIS0f 188 PHE 0.026 0.002 PHE0J 87 TYR 0.041 0.002 TYR0F 11 ARG 0.008 0.001 ARG0F 276 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4000 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 320 poor density : 3680 time to evaluate : 6.384 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 26 HIS cc_start: 0.9323 (t70) cc_final: 0.9123 (t-90) REVERT: 0a 68 ASP cc_start: 0.6854 (t70) cc_final: 0.6636 (t70) REVERT: 0a 100 TYR cc_start: 0.8512 (t80) cc_final: 0.8101 (t80) REVERT: 0a 105 LYS cc_start: 0.8569 (tptp) cc_final: 0.8255 (tmmt) REVERT: 0a 137 PHE cc_start: 0.8673 (m-10) cc_final: 0.8392 (m-10) REVERT: 0a 143 GLU cc_start: 0.8828 (tp30) cc_final: 0.8337 (tp30) REVERT: 0a 147 ILE cc_start: 0.9245 (mt) cc_final: 0.8468 (mt) REVERT: 0a 149 SER cc_start: 0.8972 (t) cc_final: 0.8520 (p) REVERT: 0a 189 GLU cc_start: 0.8447 (mt-10) cc_final: 0.7786 (mt-10) REVERT: 0a 209 LYS cc_start: 0.9101 (mptt) cc_final: 0.8709 (mptt) REVERT: 0a 211 ASN cc_start: 0.8319 (m110) cc_final: 0.8090 (m-40) REVERT: 0a 215 ASN cc_start: 0.8891 (m-40) cc_final: 0.8219 (t0) REVERT: 0a 222 MET cc_start: 0.8809 (mmp) cc_final: 0.7778 (mtp) REVERT: 0a 260 SER cc_start: 0.8613 (OUTLIER) cc_final: 0.8048 (t) REVERT: 0a 266 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8642 (mm-30) REVERT: 0a 267 LYS cc_start: 0.8205 (mttm) cc_final: 0.7554 (mmtt) REVERT: 0b 17 ARG cc_start: 0.8581 (tmm-80) cc_final: 0.8227 (tmm-80) REVERT: 0b 18 GLN cc_start: 0.8713 (mm-40) cc_final: 0.8416 (mm-40) REVERT: 0b 66 TYR cc_start: 0.7568 (t80) cc_final: 0.6755 (t80) REVERT: 0b 73 TYR cc_start: 0.8041 (m-10) cc_final: 0.7722 (m-10) REVERT: 0b 112 MET cc_start: 0.7301 (mmm) cc_final: 0.6757 (mmm) REVERT: 0b 114 GLU cc_start: 0.6690 (mt-10) cc_final: 0.6004 (mt-10) REVERT: 0b 137 PHE cc_start: 0.8844 (m-10) cc_final: 0.8287 (m-10) REVERT: 0b 145 LYS cc_start: 0.9326 (ttmm) cc_final: 0.8653 (ttmm) REVERT: 0b 147 ILE cc_start: 0.9255 (mt) cc_final: 0.8423 (mt) REVERT: 0b 164 ASN cc_start: 0.9108 (p0) cc_final: 0.8905 (p0) REVERT: 0b 176 ASN cc_start: 0.8715 (t0) cc_final: 0.8437 (t0) REVERT: 0b 189 GLU cc_start: 0.8528 (mt-10) cc_final: 0.7684 (mt-10) REVERT: 0b 215 ASN cc_start: 0.8756 (m-40) cc_final: 0.7935 (t0) REVERT: 0b 222 MET cc_start: 0.8944 (mmp) cc_final: 0.7835 (mtp) REVERT: 0b 260 SER cc_start: 0.8842 (m) cc_final: 0.8344 (t) REVERT: 0b 266 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8702 (mm-30) REVERT: 0b 270 GLU cc_start: 0.7580 (mt-10) cc_final: 0.7301 (mt-10) REVERT: 0b 272 TYR cc_start: 0.7526 (m-80) cc_final: 0.6950 (m-80) REVERT: 0b 274 LEU cc_start: 0.7452 (mt) cc_final: 0.7157 (mt) REVERT: 0c 20 ARG cc_start: 0.8437 (ttt-90) cc_final: 0.8057 (mtp-110) REVERT: 0c 23 TRP cc_start: 0.8473 (m100) cc_final: 0.8193 (m100) REVERT: 0c 26 HIS cc_start: 0.9353 (t-90) cc_final: 0.9023 (t-90) REVERT: 0c 59 GLN cc_start: 0.8540 (mt0) cc_final: 0.8110 (mt0) REVERT: 0c 66 TYR cc_start: 0.6953 (t80) cc_final: 0.6447 (t80) REVERT: 0c 73 TYR cc_start: 0.7721 (m-10) cc_final: 0.7490 (m-10) REVERT: 0c 100 TYR cc_start: 0.8363 (t80) cc_final: 0.8034 (t80) REVERT: 0c 106 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7472 (mm) REVERT: 0c 126 MET cc_start: 0.8601 (tpt) cc_final: 0.8332 (tpt) REVERT: 0c 137 PHE cc_start: 0.8569 (m-10) cc_final: 0.8228 (m-10) REVERT: 0c 143 GLU cc_start: 0.8985 (tp30) cc_final: 0.8318 (tp30) REVERT: 0c 147 ILE cc_start: 0.9292 (mt) cc_final: 0.8591 (mt) REVERT: 0c 176 ASN cc_start: 0.8649 (t0) cc_final: 0.8344 (t0) REVERT: 0c 188 HIS cc_start: 0.7674 (t-90) cc_final: 0.7258 (t-90) REVERT: 0c 215 ASN cc_start: 0.8722 (m-40) cc_final: 0.7918 (t0) REVERT: 0c 222 MET cc_start: 0.8891 (mmp) cc_final: 0.8224 (mtp) REVERT: 0c 229 ASN cc_start: 0.6716 (t0) cc_final: 0.6157 (p0) REVERT: 0c 266 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8666 (mm-30) REVERT: 0c 267 LYS cc_start: 0.8461 (mttm) cc_final: 0.7757 (tptt) REVERT: 0c 271 LEU cc_start: 0.7711 (tp) cc_final: 0.7196 (tp) REVERT: 0c 272 TYR cc_start: 0.7659 (m-80) cc_final: 0.7353 (m-10) REVERT: 0c 274 LEU cc_start: 0.7143 (mt) cc_final: 0.6935 (mt) REVERT: 0d 13 ASN cc_start: 0.7676 (t0) cc_final: 0.7122 (t0) REVERT: 0d 59 GLN cc_start: 0.8469 (mt0) cc_final: 0.7947 (mt0) REVERT: 0d 60 PHE cc_start: 0.8949 (m-10) cc_final: 0.8602 (m-80) REVERT: 0d 100 TYR cc_start: 0.8061 (t80) cc_final: 0.7644 (t80) REVERT: 0d 117 MET cc_start: 0.4966 (mtp) cc_final: 0.4214 (mtt) REVERT: 0d 137 PHE cc_start: 0.8571 (m-10) cc_final: 0.8091 (m-80) REVERT: 0d 143 GLU cc_start: 0.8831 (tp30) cc_final: 0.8290 (tp30) REVERT: 0d 147 ILE cc_start: 0.9179 (mt) cc_final: 0.8648 (mt) REVERT: 0d 173 GLN cc_start: 0.9098 (tp40) cc_final: 0.8855 (tp40) REVERT: 0d 176 ASN cc_start: 0.8527 (t0) cc_final: 0.8198 (t0) REVERT: 0d 189 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7595 (mt-10) REVERT: 0d 215 ASN cc_start: 0.8946 (m-40) cc_final: 0.8247 (t0) REVERT: 0d 218 TRP cc_start: 0.9186 (OUTLIER) cc_final: 0.8559 (m100) REVERT: 0d 222 MET cc_start: 0.8709 (mmp) cc_final: 0.7947 (mtp) REVERT: 0d 227 ILE cc_start: 0.7954 (mp) cc_final: 0.7656 (tp) REVERT: 0d 266 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8859 (mm-30) REVERT: 0e 13 ASN cc_start: 0.7914 (t0) cc_final: 0.7601 (t0) REVERT: 0e 20 ARG cc_start: 0.8526 (ttt-90) cc_final: 0.7890 (mtm-85) REVERT: 0e 58 HIS cc_start: 0.8665 (m-70) cc_final: 0.8051 (m90) REVERT: 0e 59 GLN cc_start: 0.8403 (mt0) cc_final: 0.7941 (mt0) REVERT: 0e 73 TYR cc_start: 0.6952 (m-10) cc_final: 0.6651 (m-10) REVERT: 0e 114 GLU cc_start: 0.6585 (mt-10) cc_final: 0.6213 (mt-10) REVERT: 0e 126 MET cc_start: 0.8760 (tpt) cc_final: 0.8504 (tpt) REVERT: 0e 143 GLU cc_start: 0.8951 (tp30) cc_final: 0.8318 (tp30) REVERT: 0e 146 GLU cc_start: 0.8691 (mt-10) cc_final: 0.7715 (mt-10) REVERT: 0e 147 ILE cc_start: 0.9258 (mt) cc_final: 0.8427 (mt) REVERT: 0e 173 GLN cc_start: 0.8851 (tp40) cc_final: 0.8614 (tp40) REVERT: 0e 191 LEU cc_start: 0.9233 (tp) cc_final: 0.8478 (tp) REVERT: 0e 215 ASN cc_start: 0.8940 (m-40) cc_final: 0.8028 (t0) REVERT: 0e 219 ASN cc_start: 0.8459 (m-40) cc_final: 0.8191 (m110) REVERT: 0e 222 MET cc_start: 0.8645 (mmp) cc_final: 0.8196 (mtp) REVERT: 0e 227 ILE cc_start: 0.7885 (mp) cc_final: 0.7609 (tp) REVERT: 0f 31 LEU cc_start: 0.9258 (mt) cc_final: 0.9021 (mt) REVERT: 0f 59 GLN cc_start: 0.8249 (mt0) cc_final: 0.7758 (mt0) REVERT: 0f 66 TYR cc_start: 0.7713 (t80) cc_final: 0.7143 (t80) REVERT: 0f 137 PHE cc_start: 0.8508 (m-10) cc_final: 0.8129 (m-10) REVERT: 0f 143 GLU cc_start: 0.8689 (tp30) cc_final: 0.8295 (tp30) REVERT: 0f 147 ILE cc_start: 0.9164 (mt) cc_final: 0.8658 (mt) REVERT: 0f 149 SER cc_start: 0.8985 (t) cc_final: 0.8575 (p) REVERT: 0f 181 ASN cc_start: 0.7713 (m-40) cc_final: 0.7045 (m-40) REVERT: 0f 215 ASN cc_start: 0.8756 (m-40) cc_final: 0.8112 (t0) REVERT: 0f 217 VAL cc_start: 0.9342 (t) cc_final: 0.9071 (p) REVERT: 0f 222 MET cc_start: 0.8727 (mmp) cc_final: 0.7902 (mtp) REVERT: 0f 260 SER cc_start: 0.8808 (m) cc_final: 0.8470 (t) REVERT: 0f 267 LYS cc_start: 0.8637 (mttm) cc_final: 0.8025 (mmtt) REVERT: 0g 18 GLN cc_start: 0.9156 (mt0) cc_final: 0.8882 (mm110) REVERT: 0g 20 ARG cc_start: 0.8593 (ttt-90) cc_final: 0.8091 (mtm110) REVERT: 0g 26 HIS cc_start: 0.9309 (t-90) cc_final: 0.9041 (t-90) REVERT: 0g 59 GLN cc_start: 0.8469 (mt0) cc_final: 0.7892 (mt0) REVERT: 0g 60 PHE cc_start: 0.8922 (m-80) cc_final: 0.8629 (m-80) REVERT: 0g 66 TYR cc_start: 0.7267 (t80) cc_final: 0.6810 (t80) REVERT: 0g 105 LYS cc_start: 0.8899 (tppt) cc_final: 0.8519 (tmmt) REVERT: 0g 106 LEU cc_start: 0.7827 (OUTLIER) cc_final: 0.7406 (mm) REVERT: 0g 126 MET cc_start: 0.8610 (tpt) cc_final: 0.8387 (tpt) REVERT: 0g 137 PHE cc_start: 0.8669 (m-10) cc_final: 0.8459 (m-10) REVERT: 0g 143 GLU cc_start: 0.8909 (tp30) cc_final: 0.8503 (tp30) REVERT: 0g 209 LYS cc_start: 0.9080 (mptt) cc_final: 0.8591 (mptt) REVERT: 0g 215 ASN cc_start: 0.8705 (m-40) cc_final: 0.8086 (t0) REVERT: 0g 219 ASN cc_start: 0.8291 (m-40) cc_final: 0.8021 (m110) REVERT: 0g 222 MET cc_start: 0.8700 (mmp) cc_final: 0.7867 (mtp) REVERT: 0g 266 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8516 (mm-30) REVERT: 0g 267 LYS cc_start: 0.8497 (mttm) cc_final: 0.7830 (mmtt) REVERT: 0h 10 ARG cc_start: 0.7499 (mtm180) cc_final: 0.7236 (mtm180) REVERT: 0h 15 ILE cc_start: 0.9256 (mt) cc_final: 0.8939 (mm) REVERT: 0h 16 GLN cc_start: 0.9399 (mm-40) cc_final: 0.9190 (mm-40) REVERT: 0h 18 GLN cc_start: 0.9066 (mt0) cc_final: 0.8784 (mm-40) REVERT: 0h 29 ASN cc_start: 0.9334 (m-40) cc_final: 0.9129 (t0) REVERT: 0h 59 GLN cc_start: 0.8426 (mt0) cc_final: 0.7890 (mt0) REVERT: 0h 112 MET cc_start: 0.7408 (mmm) cc_final: 0.6858 (mmm) REVERT: 0h 114 GLU cc_start: 0.6860 (mt-10) cc_final: 0.6010 (mt-10) REVERT: 0h 137 PHE cc_start: 0.8767 (m-10) cc_final: 0.8443 (m-10) REVERT: 0h 143 GLU cc_start: 0.8777 (tp30) cc_final: 0.8427 (tp30) REVERT: 0h 147 ILE cc_start: 0.9170 (mt) cc_final: 0.8549 (mt) REVERT: 0h 149 SER cc_start: 0.9050 (t) cc_final: 0.8573 (p) REVERT: 0h 176 ASN cc_start: 0.8596 (t0) cc_final: 0.8060 (t0) REVERT: 0h 179 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7786 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7305 (m-40) cc_final: 0.6843 (m-40) REVERT: 0h 202 ASP cc_start: 0.7420 (OUTLIER) cc_final: 0.7091 (p0) REVERT: 0h 209 LYS cc_start: 0.9169 (mptt) cc_final: 0.8947 (mptt) REVERT: 0h 215 ASN cc_start: 0.8935 (m-40) cc_final: 0.8294 (t0) REVERT: 0h 266 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8711 (mm-30) REVERT: 0h 270 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7340 (mt-10) REVERT: 0i 16 GLN cc_start: 0.9271 (mm-40) cc_final: 0.8944 (mm110) REVERT: 0i 18 GLN cc_start: 0.8944 (mm110) cc_final: 0.8729 (mm-40) REVERT: 0i 59 GLN cc_start: 0.8436 (mt0) cc_final: 0.7799 (mt0) REVERT: 0i 60 PHE cc_start: 0.8761 (m-80) cc_final: 0.8489 (m-10) REVERT: 0i 128 PHE cc_start: 0.8152 (t80) cc_final: 0.7941 (t80) REVERT: 0i 143 GLU cc_start: 0.8802 (tp30) cc_final: 0.8204 (tp30) REVERT: 0i 146 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7481 (mt-10) REVERT: 0i 147 ILE cc_start: 0.9339 (mt) cc_final: 0.8756 (mt) REVERT: 0i 173 GLN cc_start: 0.9050 (tp40) cc_final: 0.8712 (mm110) REVERT: 0i 176 ASN cc_start: 0.8340 (t0) cc_final: 0.8097 (t0) REVERT: 0i 177 GLN cc_start: 0.9299 (mt0) cc_final: 0.9021 (mt0) REVERT: 0i 189 GLU cc_start: 0.8682 (mt-10) cc_final: 0.7961 (mt-10) REVERT: 0i 213 GLN cc_start: 0.9264 (tp40) cc_final: 0.8678 (tp40) REVERT: 0i 222 MET cc_start: 0.8959 (mmp) cc_final: 0.8087 (mtp) REVERT: 0i 227 ILE cc_start: 0.7626 (mp) cc_final: 0.7260 (tp) REVERT: 0i 229 ASN cc_start: 0.7052 (t0) cc_final: 0.6631 (p0) REVERT: 0i 257 PHE cc_start: 0.7995 (m-80) cc_final: 0.7247 (m-80) REVERT: 0i 260 SER cc_start: 0.8652 (m) cc_final: 0.8137 (m) REVERT: 0i 266 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8734 (mm-30) REVERT: 0i 267 LYS cc_start: 0.8620 (mttm) cc_final: 0.7969 (mmtt) REVERT: 0j 59 GLN cc_start: 0.8500 (mt0) cc_final: 0.8066 (mt0) REVERT: 0j 66 TYR cc_start: 0.7564 (t80) cc_final: 0.6872 (t80) REVERT: 0j 67 LYS cc_start: 0.8393 (tptp) cc_final: 0.8042 (tptp) REVERT: 0j 100 TYR cc_start: 0.7685 (t80) cc_final: 0.7267 (t80) REVERT: 0j 114 GLU cc_start: 0.6717 (mt-10) cc_final: 0.6252 (mt-10) REVERT: 0j 126 MET cc_start: 0.8561 (tpt) cc_final: 0.8326 (tpt) REVERT: 0j 137 PHE cc_start: 0.8527 (m-10) cc_final: 0.7907 (m-10) REVERT: 0j 143 GLU cc_start: 0.8792 (tp30) cc_final: 0.8196 (tp30) REVERT: 0j 147 ILE cc_start: 0.9051 (mt) cc_final: 0.8529 (mt) REVERT: 0j 173 GLN cc_start: 0.8979 (tp40) cc_final: 0.8698 (mm110) REVERT: 0j 176 ASN cc_start: 0.8599 (t0) cc_final: 0.8041 (t0) REVERT: 0j 181 ASN cc_start: 0.7508 (m-40) cc_final: 0.6969 (m-40) REVERT: 0j 213 GLN cc_start: 0.9161 (tp40) cc_final: 0.8623 (tp40) REVERT: 0j 215 ASN cc_start: 0.9004 (m-40) cc_final: 0.8307 (t0) REVERT: 0j 222 MET cc_start: 0.8539 (mmp) cc_final: 0.7648 (mtp) REVERT: 0j 260 SER cc_start: 0.8733 (m) cc_final: 0.8020 (t) REVERT: 0j 267 LYS cc_start: 0.8391 (mttm) cc_final: 0.7607 (ptmt) REVERT: 0j 272 TYR cc_start: 0.7643 (m-80) cc_final: 0.7241 (m-10) REVERT: 0k 18 GLN cc_start: 0.8903 (mt0) cc_final: 0.8700 (mm-40) REVERT: 0k 22 ARG cc_start: 0.8441 (mtm180) cc_final: 0.8158 (mtm180) REVERT: 0k 59 GLN cc_start: 0.8424 (mt0) cc_final: 0.7827 (mt0) REVERT: 0k 105 LYS cc_start: 0.8845 (tppt) cc_final: 0.8610 (tttt) REVERT: 0k 112 MET cc_start: 0.6862 (mmm) cc_final: 0.6567 (mmm) REVERT: 0k 126 MET cc_start: 0.8739 (tpt) cc_final: 0.8393 (tpt) REVERT: 0k 136 LEU cc_start: 0.8516 (OUTLIER) cc_final: 0.8273 (tp) REVERT: 0k 143 GLU cc_start: 0.8558 (tp30) cc_final: 0.8125 (tp30) REVERT: 0k 147 ILE cc_start: 0.9366 (mt) cc_final: 0.8756 (mt) REVERT: 0k 176 ASN cc_start: 0.8425 (t0) cc_final: 0.7992 (t0) REVERT: 0k 181 ASN cc_start: 0.7534 (m-40) cc_final: 0.6585 (m-40) REVERT: 0k 189 GLU cc_start: 0.8570 (mt-10) cc_final: 0.7990 (mt-10) REVERT: 0k 215 ASN cc_start: 0.8940 (m-40) cc_final: 0.8107 (t0) REVERT: 0k 219 ASN cc_start: 0.8581 (m-40) cc_final: 0.8218 (m110) REVERT: 0k 222 MET cc_start: 0.8887 (mmp) cc_final: 0.8238 (mtp) REVERT: 0k 266 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8698 (mm-30) REVERT: 0k 267 LYS cc_start: 0.8398 (mttm) cc_final: 0.7915 (mmtt) REVERT: 0l 60 PHE cc_start: 0.9084 (m-10) cc_final: 0.8793 (m-80) REVERT: 0l 73 TYR cc_start: 0.7340 (m-10) cc_final: 0.7031 (m-10) REVERT: 0l 105 LYS cc_start: 0.8812 (tppt) cc_final: 0.8344 (tttt) REVERT: 0l 143 GLU cc_start: 0.8898 (tp30) cc_final: 0.8458 (tp30) REVERT: 0l 146 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8094 (mt-10) REVERT: 0l 147 ILE cc_start: 0.9206 (mt) cc_final: 0.8757 (mt) REVERT: 0l 181 ASN cc_start: 0.7742 (m-40) cc_final: 0.7201 (m-40) REVERT: 0l 189 GLU cc_start: 0.8282 (mt-10) cc_final: 0.7815 (mt-10) REVERT: 0l 211 ASN cc_start: 0.9011 (m-40) cc_final: 0.8735 (m-40) REVERT: 0l 215 ASN cc_start: 0.8917 (m-40) cc_final: 0.8142 (t0) REVERT: 0l 222 MET cc_start: 0.8833 (mmp) cc_final: 0.8176 (mtp) REVERT: 0l 227 ILE cc_start: 0.7917 (mp) cc_final: 0.7595 (tp) REVERT: 0l 260 SER cc_start: 0.8906 (m) cc_final: 0.8199 (t) REVERT: 0A 7 GLN cc_start: 0.9208 (mm-40) cc_final: 0.8876 (mm-40) REVERT: 0A 11 TYR cc_start: 0.7700 (t80) cc_final: 0.7434 (t80) REVERT: 0A 28 ILE cc_start: 0.9207 (OUTLIER) cc_final: 0.8856 (mt) REVERT: 0A 57 ARG cc_start: 0.8423 (mmm-85) cc_final: 0.7650 (mmm160) REVERT: 0A 75 HIS cc_start: 0.8523 (t-90) cc_final: 0.7995 (t70) REVERT: 0A 89 LYS cc_start: 0.8966 (mttt) cc_final: 0.8754 (mttm) REVERT: 0A 151 LYS cc_start: 0.7938 (tmtt) cc_final: 0.7720 (tmtt) REVERT: 0A 159 THR cc_start: 0.7876 (OUTLIER) cc_final: 0.6290 (p) REVERT: 0A 281 ILE cc_start: 0.9143 (mt) cc_final: 0.8345 (mt) REVERT: 0A 285 MET cc_start: 0.8075 (mmm) cc_final: 0.7261 (mmm) REVERT: 0B 7 GLN cc_start: 0.9372 (mm110) cc_final: 0.9000 (mm-40) REVERT: 0B 34 LYS cc_start: 0.8425 (mmmm) cc_final: 0.8180 (mmtp) REVERT: 0B 61 MET cc_start: 0.6367 (mmm) cc_final: 0.5828 (mmm) REVERT: 0B 90 LEU cc_start: 0.9127 (mm) cc_final: 0.8822 (tp) REVERT: 0B 159 THR cc_start: 0.7069 (OUTLIER) cc_final: 0.5466 (p) REVERT: 0B 268 MET cc_start: 0.7174 (mtm) cc_final: 0.6686 (mtm) REVERT: 0B 281 ILE cc_start: 0.9326 (mt) cc_final: 0.8593 (mt) REVERT: 0C 55 PHE cc_start: 0.8360 (t80) cc_final: 0.8033 (t80) REVERT: 0C 63 GLU cc_start: 0.8521 (pm20) cc_final: 0.8272 (pm20) REVERT: 0C 74 PHE cc_start: 0.8707 (t80) cc_final: 0.8163 (t80) REVERT: 0C 79 TRP cc_start: 0.8282 (t60) cc_final: 0.7912 (t60) REVERT: 0C 84 MET cc_start: 0.8491 (mmm) cc_final: 0.8243 (mmm) REVERT: 0C 115 ASP cc_start: 0.8475 (m-30) cc_final: 0.8027 (t0) REVERT: 0C 165 ARG cc_start: 0.6920 (mtp-110) cc_final: 0.6593 (mtp-110) REVERT: 0C 192 GLN cc_start: 0.4525 (OUTLIER) cc_final: 0.3988 (tm-30) REVERT: 0C 212 THR cc_start: 0.8362 (m) cc_final: 0.8130 (p) REVERT: 0C 281 ILE cc_start: 0.9306 (mt) cc_final: 0.8396 (mt) REVERT: 0C 285 MET cc_start: 0.8209 (mmm) cc_final: 0.7512 (mmm) REVERT: 0D 9 ARG cc_start: 0.7854 (ptt90) cc_final: 0.7355 (ttp-110) REVERT: 0D 13 GLU cc_start: 0.8872 (mt-10) cc_final: 0.8304 (mt-10) REVERT: 0D 14 MET cc_start: 0.9074 (tmm) cc_final: 0.8633 (tmm) REVERT: 0D 15 TRP cc_start: 0.7779 (m100) cc_final: 0.7126 (m100) REVERT: 0D 22 LEU cc_start: 0.7423 (mt) cc_final: 0.6967 (mt) REVERT: 0D 50 ILE cc_start: 0.9286 (tp) cc_final: 0.9079 (tp) REVERT: 0D 53 THR cc_start: 0.8769 (m) cc_final: 0.8524 (p) REVERT: 0D 56 ILE cc_start: 0.9285 (pt) cc_final: 0.8958 (mt) REVERT: 0D 57 ARG cc_start: 0.8665 (mmm-85) cc_final: 0.8245 (mmm-85) REVERT: 0D 60 TYR cc_start: 0.7513 (t80) cc_final: 0.7087 (t80) REVERT: 0D 61 MET cc_start: 0.6243 (mmm) cc_final: 0.5379 (mmm) REVERT: 0D 79 TRP cc_start: 0.8076 (t60) cc_final: 0.7354 (t60) REVERT: 0D 80 LEU cc_start: 0.9428 (mt) cc_final: 0.9133 (mt) REVERT: 0D 82 ILE cc_start: 0.9011 (mt) cc_final: 0.8763 (tp) REVERT: 0D 87 PHE cc_start: 0.8348 (m-80) cc_final: 0.8142 (m-10) REVERT: 0D 95 LEU cc_start: 0.9044 (tp) cc_final: 0.8827 (tp) REVERT: 0D 115 ASP cc_start: 0.8291 (m-30) cc_final: 0.7822 (t70) REVERT: 0D 116 THR cc_start: 0.9243 (OUTLIER) cc_final: 0.9019 (m) REVERT: 0D 159 THR cc_start: 0.7855 (OUTLIER) cc_final: 0.6058 (p) REVERT: 0D 281 ILE cc_start: 0.9318 (mt) cc_final: 0.8677 (mt) REVERT: 0D 285 MET cc_start: 0.8396 (mmm) cc_final: 0.7478 (mmm) REVERT: 0E 7 GLN cc_start: 0.8956 (mm-40) cc_final: 0.8475 (mm-40) REVERT: 0E 36 PHE cc_start: 0.8527 (m-10) cc_final: 0.8240 (m-10) REVERT: 0E 61 MET cc_start: 0.6315 (mmm) cc_final: 0.6031 (mmm) REVERT: 0E 63 GLU cc_start: 0.8211 (pm20) cc_final: 0.7932 (tt0) REVERT: 0E 75 HIS cc_start: 0.8307 (t70) cc_final: 0.8060 (t70) REVERT: 0E 94 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7598 (mm-30) REVERT: 0E 115 ASP cc_start: 0.8214 (m-30) cc_final: 0.7789 (t70) REVERT: 0E 212 THR cc_start: 0.8681 (m) cc_final: 0.8357 (p) REVERT: 0E 281 ILE cc_start: 0.9292 (mt) cc_final: 0.8416 (mt) REVERT: 0E 282 PHE cc_start: 0.8318 (m-10) cc_final: 0.7758 (m-10) REVERT: 0E 285 MET cc_start: 0.8377 (mmm) cc_final: 0.8036 (mmm) REVERT: 0E 290 MET cc_start: 0.6019 (mmm) cc_final: 0.5371 (mmm) REVERT: 0F 11 TYR cc_start: 0.7919 (t80) cc_final: 0.7521 (t80) REVERT: 0F 13 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8207 (mt-10) REVERT: 0F 57 ARG cc_start: 0.8616 (mmm-85) cc_final: 0.8342 (mmm-85) REVERT: 0F 58 ASN cc_start: 0.9159 (t0) cc_final: 0.8624 (t0) REVERT: 0F 60 TYR cc_start: 0.8047 (t80) cc_final: 0.7666 (t80) REVERT: 0F 61 MET cc_start: 0.6059 (mmm) cc_final: 0.5843 (mmm) REVERT: 0F 79 TRP cc_start: 0.8162 (t60) cc_final: 0.7895 (t60) REVERT: 0F 123 ASP cc_start: 0.7797 (m-30) cc_final: 0.7105 (m-30) REVERT: 0F 281 ILE cc_start: 0.9307 (mt) cc_final: 0.8421 (mt) REVERT: 0F 282 PHE cc_start: 0.8418 (m-10) cc_final: 0.7976 (m-10) REVERT: 0F 285 MET cc_start: 0.7939 (mmm) cc_final: 0.7296 (mmm) REVERT: 0G 13 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8411 (mt-10) REVERT: 0G 14 MET cc_start: 0.9035 (tmm) cc_final: 0.8589 (tmm) REVERT: 0G 61 MET cc_start: 0.5962 (mmm) cc_final: 0.5619 (mmm) REVERT: 0G 75 HIS cc_start: 0.8004 (t70) cc_final: 0.7745 (t-90) REVERT: 0G 105 ARG cc_start: 0.7896 (mtp-110) cc_final: 0.7387 (mmm-85) REVERT: 0G 115 ASP cc_start: 0.8501 (m-30) cc_final: 0.8178 (t0) REVERT: 0G 123 ASP cc_start: 0.7590 (m-30) cc_final: 0.7205 (m-30) REVERT: 0G 281 ILE cc_start: 0.9349 (mt) cc_final: 0.8508 (mt) REVERT: 0H 7 GLN cc_start: 0.9344 (mm110) cc_final: 0.8886 (mm-40) REVERT: 0H 13 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8343 (mt-10) REVERT: 0H 27 LYS cc_start: 0.8914 (mttt) cc_final: 0.8659 (mtmm) REVERT: 0H 34 LYS cc_start: 0.8484 (mmmm) cc_final: 0.8199 (mmmm) REVERT: 0H 61 MET cc_start: 0.6864 (mmm) cc_final: 0.6120 (mmm) REVERT: 0H 63 GLU cc_start: 0.8245 (pm20) cc_final: 0.8040 (pm20) REVERT: 0H 74 PHE cc_start: 0.8475 (t80) cc_final: 0.8074 (t80) REVERT: 0H 76 LEU cc_start: 0.9568 (tp) cc_final: 0.9290 (tt) REVERT: 0H 90 LEU cc_start: 0.9097 (tp) cc_final: 0.8829 (tp) REVERT: 0H 159 THR cc_start: 0.7330 (OUTLIER) cc_final: 0.5526 (p) REVERT: 0H 192 GLN cc_start: 0.3856 (OUTLIER) cc_final: 0.2713 (tt0) REVERT: 0H 268 MET cc_start: 0.7318 (mtm) cc_final: 0.6685 (mtm) REVERT: 0H 281 ILE cc_start: 0.9365 (mt) cc_final: 0.8763 (mt) REVERT: 0I 30 LYS cc_start: 0.8974 (mttm) cc_final: 0.8300 (ttmm) REVERT: 0I 57 ARG cc_start: 0.8769 (mmm-85) cc_final: 0.8055 (tpp80) REVERT: 0I 63 GLU cc_start: 0.8589 (pm20) cc_final: 0.8256 (pm20) REVERT: 0I 89 LYS cc_start: 0.9047 (mttt) cc_final: 0.8845 (mttp) REVERT: 0I 90 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8489 (tp) REVERT: 0I 95 LEU cc_start: 0.8921 (tp) cc_final: 0.8713 (tp) REVERT: 0I 102 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6779 (pt0) REVERT: 0I 115 ASP cc_start: 0.8201 (m-30) cc_final: 0.7896 (t0) REVERT: 0I 123 ASP cc_start: 0.7825 (m-30) cc_final: 0.7583 (m-30) REVERT: 0I 159 THR cc_start: 0.7191 (OUTLIER) cc_final: 0.5397 (p) REVERT: 0I 192 GLN cc_start: 0.4848 (OUTLIER) cc_final: 0.4120 (pp30) REVERT: 0I 212 THR cc_start: 0.8424 (m) cc_final: 0.8112 (p) REVERT: 0I 237 ASN cc_start: 0.8275 (t0) cc_final: 0.7939 (t0) REVERT: 0I 268 MET cc_start: 0.6963 (mtm) cc_final: 0.6660 (mtm) REVERT: 0I 281 ILE cc_start: 0.9275 (mt) cc_final: 0.8671 (mt) REVERT: 0I 282 PHE cc_start: 0.8654 (m-10) cc_final: 0.8165 (m-10) REVERT: 0I 285 MET cc_start: 0.8257 (mmm) cc_final: 0.7861 (mmm) REVERT: 0J 9 ARG cc_start: 0.8190 (mtm110) cc_final: 0.7269 (mtm110) REVERT: 0J 35 LEU cc_start: 0.8949 (tp) cc_final: 0.8678 (tp) REVERT: 0J 36 PHE cc_start: 0.8344 (m-10) cc_final: 0.8099 (m-10) REVERT: 0J 61 MET cc_start: 0.6321 (mmm) cc_final: 0.5953 (mmm) REVERT: 0J 75 HIS cc_start: 0.8428 (m-70) cc_final: 0.8047 (m-70) REVERT: 0J 79 TRP cc_start: 0.8200 (t60) cc_final: 0.7899 (t60) REVERT: 0J 159 THR cc_start: 0.7487 (OUTLIER) cc_final: 0.5095 (p) REVERT: 0J 192 GLN cc_start: 0.4570 (OUTLIER) cc_final: 0.4352 (tm-30) REVERT: 0J 268 MET cc_start: 0.7358 (mtm) cc_final: 0.7126 (mtm) REVERT: 0J 281 ILE cc_start: 0.9209 (mt) cc_final: 0.8487 (mt) REVERT: 0J 285 MET cc_start: 0.8282 (mmm) cc_final: 0.7531 (mmm) REVERT: 0K 13 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8597 (mt-10) REVERT: 0K 15 TRP cc_start: 0.8002 (m100) cc_final: 0.7682 (m100) REVERT: 0K 36 PHE cc_start: 0.8537 (m-10) cc_final: 0.8287 (m-10) REVERT: 0K 50 ILE cc_start: 0.8984 (tp) cc_final: 0.8684 (tp) REVERT: 0K 63 GLU cc_start: 0.8463 (pm20) cc_final: 0.8242 (pm20) REVERT: 0K 75 HIS cc_start: 0.8453 (t70) cc_final: 0.8215 (t70) REVERT: 0K 79 TRP cc_start: 0.8171 (t60) cc_final: 0.7821 (t60) REVERT: 0K 192 GLN cc_start: 0.4203 (OUTLIER) cc_final: 0.3770 (tm-30) REVERT: 0K 212 THR cc_start: 0.8581 (m) cc_final: 0.8310 (p) REVERT: 0K 280 ARG cc_start: 0.8656 (ttt180) cc_final: 0.8403 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9292 (mt) cc_final: 0.8521 (mt) REVERT: 0K 285 MET cc_start: 0.8162 (mmm) cc_final: 0.7533 (mmm) REVERT: 0L 13 GLU cc_start: 0.8818 (mt-10) cc_final: 0.8611 (mt-10) REVERT: 0L 36 PHE cc_start: 0.8405 (m-10) cc_final: 0.8193 (m-10) REVERT: 0L 50 ILE cc_start: 0.9203 (tp) cc_final: 0.8962 (tp) REVERT: 0L 52 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7443 (tt0) REVERT: 0L 60 TYR cc_start: 0.7870 (t80) cc_final: 0.7225 (t80) REVERT: 0L 61 MET cc_start: 0.6660 (mmm) cc_final: 0.6308 (mmm) REVERT: 0L 75 HIS cc_start: 0.8655 (t70) cc_final: 0.8420 (t70) REVERT: 0L 192 GLN cc_start: 0.3802 (OUTLIER) cc_final: 0.3403 (tm-30) REVERT: 0L 212 THR cc_start: 0.8827 (m) cc_final: 0.8461 (p) REVERT: 0L 249 ASP cc_start: 0.8550 (p0) cc_final: 0.8278 (p0) REVERT: 0L 281 ILE cc_start: 0.9281 (mt) cc_final: 0.8437 (mt) REVERT: 0L 285 MET cc_start: 0.8220 (mmm) cc_final: 0.7825 (mmm) REVERT: A 41 LYS cc_start: 0.8784 (mttt) cc_final: 0.8531 (mttt) REVERT: B 47 ASN cc_start: 0.9337 (m-40) cc_final: 0.8526 (m-40) REVERT: C 38 LYS cc_start: 0.9137 (tptt) cc_final: 0.8919 (tmmt) REVERT: C 41 LYS cc_start: 0.8865 (mttm) cc_final: 0.8627 (mmtp) REVERT: D 38 LYS cc_start: 0.8713 (mmmm) cc_final: 0.8483 (mmmt) REVERT: E 17 MET cc_start: 0.5534 (OUTLIER) cc_final: 0.5174 (tmm) REVERT: F 41 LYS cc_start: 0.9177 (tttt) cc_final: 0.8966 (mmtp) REVERT: F 60 TRP cc_start: 0.7942 (t60) cc_final: 0.7615 (t60) REVERT: H 17 MET cc_start: 0.6667 (ttm) cc_final: 0.6281 (tmm) REVERT: I 56 LEU cc_start: 0.6521 (tp) cc_final: 0.5969 (tt) REVERT: J 60 TRP cc_start: 0.6611 (OUTLIER) cc_final: 0.6113 (t60) REVERT: K 17 MET cc_start: 0.6692 (ttm) cc_final: 0.6306 (tmm) REVERT: K 39 MET cc_start: 0.9065 (ptm) cc_final: 0.8573 (ptm) REVERT: M 38 LYS cc_start: 0.8897 (mttt) cc_final: 0.8586 (mmmt) REVERT: M 39 MET cc_start: 0.8329 (tmm) cc_final: 0.7970 (tmm) REVERT: M 45 TYR cc_start: 0.8243 (m-10) cc_final: 0.7421 (m-10) REVERT: N 17 MET cc_start: 0.7026 (ttm) cc_final: 0.6617 (tmm) REVERT: N 39 MET cc_start: 0.8826 (ptm) cc_final: 0.8553 (ptt) REVERT: O 38 LYS cc_start: 0.9341 (tptt) cc_final: 0.9070 (ttpp) REVERT: O 56 LEU cc_start: 0.7167 (mm) cc_final: 0.6746 (mt) REVERT: O 60 TRP cc_start: 0.7986 (t60) cc_final: 0.7181 (t60) REVERT: O 61 ASN cc_start: 0.8022 (m110) cc_final: 0.7569 (m110) REVERT: Q 16 MET cc_start: 0.6595 (mmm) cc_final: 0.6021 (mmm) REVERT: Q 17 MET cc_start: 0.6453 (ttm) cc_final: 0.5900 (tmm) REVERT: Q 39 MET cc_start: 0.8752 (ptm) cc_final: 0.8398 (ptm) REVERT: Q 66 TRP cc_start: 0.8239 (t-100) cc_final: 0.7940 (t-100) REVERT: R 39 MET cc_start: 0.8938 (mtp) cc_final: 0.8530 (mtp) REVERT: R 60 TRP cc_start: 0.8149 (t60) cc_final: 0.7539 (t60) REVERT: R 61 ASN cc_start: 0.7954 (m-40) cc_final: 0.7725 (m-40) REVERT: U 41 LYS cc_start: 0.8996 (tttt) cc_final: 0.8747 (mmtp) REVERT: U 60 TRP cc_start: 0.8240 (t60) cc_final: 0.7717 (t60) REVERT: U 61 ASN cc_start: 0.7767 (m110) cc_final: 0.7533 (m110) REVERT: V 36 LEU cc_start: 0.9029 (mt) cc_final: 0.8757 (mt) REVERT: W 46 LEU cc_start: 0.9591 (mt) cc_final: 0.9275 (mt) REVERT: X 39 MET cc_start: 0.9032 (mtp) cc_final: 0.8640 (mtp) REVERT: X 41 LYS cc_start: 0.9133 (mtpt) cc_final: 0.8888 (mmmm) REVERT: Y 29 PHE cc_start: 0.7551 (m-10) cc_final: 0.7297 (m-10) REVERT: Y 44 HIS cc_start: 0.8824 (t70) cc_final: 0.8523 (t70) REVERT: Z 16 MET cc_start: 0.6081 (mmm) cc_final: 0.5041 (mmm) REVERT: Z 38 LYS cc_start: 0.9218 (tttp) cc_final: 0.8953 (mttt) REVERT: a 38 LYS cc_start: 0.9106 (tptt) cc_final: 0.8843 (tmmt) REVERT: a 60 TRP cc_start: 0.7679 (t60) cc_final: 0.7444 (t60) REVERT: b 41 LYS cc_start: 0.8723 (mttt) cc_final: 0.8262 (mttt) REVERT: c 17 MET cc_start: 0.6853 (ttm) cc_final: 0.6647 (tmm) REVERT: c 38 LYS cc_start: 0.9146 (tttp) cc_final: 0.8683 (tttp) REVERT: d 38 LYS cc_start: 0.9224 (tptt) cc_final: 0.8764 (ttpp) REVERT: d 42 ILE cc_start: 0.9433 (mm) cc_final: 0.9111 (mm) REVERT: d 56 LEU cc_start: 0.6963 (mm) cc_final: 0.6332 (mt) REVERT: d 60 TRP cc_start: 0.7748 (t60) cc_final: 0.7237 (t60) REVERT: e 38 LYS cc_start: 0.8790 (mttt) cc_final: 0.8525 (mmmt) REVERT: e 39 MET cc_start: 0.8364 (tmm) cc_final: 0.7935 (tmm) REVERT: e 45 TYR cc_start: 0.8310 (m-10) cc_final: 0.7618 (m-10) REVERT: f 39 MET cc_start: 0.8972 (ptm) cc_final: 0.8740 (ptt) REVERT: g 38 LYS cc_start: 0.9254 (tptt) cc_final: 0.8860 (ttpp) REVERT: g 56 LEU cc_start: 0.7240 (mm) cc_final: 0.6849 (mt) REVERT: h 45 TYR cc_start: 0.8251 (m-10) cc_final: 0.7909 (m-10) REVERT: i 16 MET cc_start: 0.6365 (mmm) cc_final: 0.6060 (mmm) REVERT: i 17 MET cc_start: 0.6714 (ttm) cc_final: 0.6348 (tmm) REVERT: j 45 TYR cc_start: 0.8442 (t80) cc_final: 0.7921 (t80) REVERT: j 60 TRP cc_start: 0.8164 (t60) cc_final: 0.7737 (t60) outliers start: 320 outliers final: 189 residues processed: 3819 average time/residue: 0.7113 time to fit residues: 4517.7531 Evaluate side-chains 3579 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 3366 time to evaluate : 6.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 92 VAL Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 107 TYR Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0b residue 92 VAL Chi-restraints excluded: chain 0b residue 103 GLU Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 275 ASN Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 218 TRP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 164 ASN Chi-restraints excluded: chain 0d residue 181 ASN Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 275 ASN Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 57 ILE Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 186 PHE Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0e residue 218 TRP Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 107 TYR Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 202 ASP Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0f residue 281 ARG Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 92 VAL Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 107 TYR Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 134 LEU Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 218 TRP Chi-restraints excluded: chain 0g residue 275 ASN Chi-restraints excluded: chain 0h residue 134 LEU Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 171 LEU Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 202 ASP Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 229 ASN Chi-restraints excluded: chain 0h residue 275 ASN Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0i residue 218 TRP Chi-restraints excluded: chain 0i residue 275 ASN Chi-restraints excluded: chain 0j residue 103 GLU Chi-restraints excluded: chain 0j residue 164 ASN Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 218 TRP Chi-restraints excluded: chain 0j residue 253 SER Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 57 ILE Chi-restraints excluded: chain 0k residue 107 TYR Chi-restraints excluded: chain 0k residue 136 LEU Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 218 TRP Chi-restraints excluded: chain 0k residue 250 ILE Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 103 GLU Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 275 ASN Chi-restraints excluded: chain 0A residue 28 ILE Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 90 LEU Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 160 ASP Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 193 ILE Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 275 LEU Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 90 LEU Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 193 ILE Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 78 THR Chi-restraints excluded: chain 0D residue 116 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 216 THR Chi-restraints excluded: chain 0E residue 247 VAL Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 76 LEU Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 101 LEU Chi-restraints excluded: chain 0G residue 193 ILE Chi-restraints excluded: chain 0G residue 204 THR Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0G residue 247 VAL Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 24 THR Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 78 THR Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 102 GLU Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 193 ILE Chi-restraints excluded: chain 0I residue 204 THR Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 24 THR Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 192 GLN Chi-restraints excluded: chain 0J residue 193 ILE Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 204 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 192 GLN Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain B residue 17 MET Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain C residue 53 THR Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain D residue 60 TRP Chi-restraints excluded: chain E residue 17 MET Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 44 HIS Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 42 ILE Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain P residue 60 TRP Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain T residue 51 LYS Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 54 ASN Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 60 TRP Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain j residue 59 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 442 optimal weight: 0.9980 chunk 246 optimal weight: 0.7980 chunk 662 optimal weight: 0.9980 chunk 541 optimal weight: 2.9990 chunk 219 optimal weight: 6.9990 chunk 796 optimal weight: 0.8980 chunk 860 optimal weight: 2.9990 chunk 709 optimal weight: 4.9990 chunk 790 optimal weight: 0.1980 chunk 271 optimal weight: 2.9990 chunk 639 optimal weight: 6.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 32 GLN 0a 269 ASN 0b 32 GLN 0b 58 HIS ** 0b 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 269 ASN 0c 32 GLN ** 0c 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 32 GLN ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN ** 0d 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 219 ASN 0d 269 ASN 0e 32 GLN ** 0e 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 219 ASN 0f 32 GLN 0f 176 ASN 0g 151 ASN 0g 211 ASN 0g 269 ASN ** 0h 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 58 HIS 0i 58 HIS 0i 269 ASN 0j 32 GLN 0j 152 GLN ** 0j 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 32 GLN 0k 151 ASN ** 0k 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 32 GLN ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0A 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0B 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 75 HIS 0B 126 GLN 0B 192 GLN 0B 279 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0E 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 279 GLN ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 237 ASN ** 0G 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 237 ASN 0G 279 GLN 0H 126 GLN 0H 192 GLN 0H 279 GLN ** 0I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN 0I 237 ASN ** 0J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 192 GLN ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN 0K 279 GLN 0L 192 GLN 0L 261 GLN ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 40 ASN C 61 ASN ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 40 ASN ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 ASN ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN O 40 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 61 ASN ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 40 ASN Y 54 ASN Z 40 ASN ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 54 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 ASN i 61 ASN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7281 moved from start: 0.4326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 72960 Z= 0.240 Angle : 0.685 9.213 98640 Z= 0.365 Chirality : 0.043 0.205 10824 Planarity : 0.004 0.052 12816 Dihedral : 5.822 30.027 9594 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 20.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.50 % Favored : 92.50 % Rotamer: Outliers : 4.99 % Allowed : 17.11 % Favored : 77.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.71 (0.09), residues: 8736 helix: -0.46 (0.08), residues: 3888 sheet: -3.77 (0.09), residues: 1800 loop : -2.04 (0.11), residues: 3048 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP0H 15 HIS 0.019 0.002 HIS G 44 PHE 0.029 0.002 PHE0H 87 TYR 0.048 0.002 TYR0d 73 ARG 0.012 0.001 ARG0D 32 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3903 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 3517 time to evaluate : 6.507 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 23 TRP cc_start: 0.8438 (m100) cc_final: 0.7810 (m100) REVERT: 0a 54 GLU cc_start: 0.7635 (tp30) cc_final: 0.7381 (tp30) REVERT: 0a 59 GLN cc_start: 0.8597 (mt0) cc_final: 0.8101 (mt0) REVERT: 0a 60 PHE cc_start: 0.8890 (m-10) cc_final: 0.8611 (m-10) REVERT: 0a 68 ASP cc_start: 0.7113 (t70) cc_final: 0.6285 (t70) REVERT: 0a 100 TYR cc_start: 0.8455 (t80) cc_final: 0.7915 (t80) REVERT: 0a 114 GLU cc_start: 0.4706 (pt0) cc_final: 0.4301 (pm20) REVERT: 0a 137 PHE cc_start: 0.8760 (m-10) cc_final: 0.8535 (m-10) REVERT: 0a 143 GLU cc_start: 0.8906 (tp30) cc_final: 0.8415 (tp30) REVERT: 0a 147 ILE cc_start: 0.9251 (mt) cc_final: 0.8951 (mt) REVERT: 0a 188 HIS cc_start: 0.7778 (t-90) cc_final: 0.7337 (t-90) REVERT: 0a 200 LYS cc_start: 0.8574 (mttm) cc_final: 0.8148 (mmtp) REVERT: 0a 209 LYS cc_start: 0.9107 (mptt) cc_final: 0.8704 (mptt) REVERT: 0a 211 ASN cc_start: 0.8231 (m110) cc_final: 0.7958 (m-40) REVERT: 0a 214 LYS cc_start: 0.9670 (tttt) cc_final: 0.9457 (tptt) REVERT: 0a 215 ASN cc_start: 0.8913 (m-40) cc_final: 0.8349 (t0) REVERT: 0a 217 VAL cc_start: 0.9206 (t) cc_final: 0.8884 (p) REVERT: 0a 222 MET cc_start: 0.8625 (mmp) cc_final: 0.7562 (mtm) REVERT: 0a 260 SER cc_start: 0.8476 (OUTLIER) cc_final: 0.7906 (t) REVERT: 0a 266 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8788 (mm-30) REVERT: 0a 267 LYS cc_start: 0.8123 (mttm) cc_final: 0.7207 (ptmt) REVERT: 0b 17 ARG cc_start: 0.8774 (tmm-80) cc_final: 0.8474 (tmm-80) REVERT: 0b 20 ARG cc_start: 0.8865 (mtp180) cc_final: 0.8600 (mtm180) REVERT: 0b 66 TYR cc_start: 0.7512 (t80) cc_final: 0.6961 (t80) REVERT: 0b 114 GLU cc_start: 0.6135 (mt-10) cc_final: 0.5655 (mt-10) REVERT: 0b 137 PHE cc_start: 0.8815 (m-10) cc_final: 0.8083 (m-10) REVERT: 0b 141 LEU cc_start: 0.9010 (mt) cc_final: 0.8548 (mt) REVERT: 0b 215 ASN cc_start: 0.8793 (m-40) cc_final: 0.8047 (t0) REVERT: 0b 222 MET cc_start: 0.8761 (mmp) cc_final: 0.7579 (mtp) REVERT: 0b 260 SER cc_start: 0.8821 (m) cc_final: 0.8353 (t) REVERT: 0b 271 LEU cc_start: 0.7968 (tt) cc_final: 0.7565 (tt) REVERT: 0b 272 TYR cc_start: 0.7639 (m-80) cc_final: 0.6977 (m-80) REVERT: 0c 20 ARG cc_start: 0.8384 (ttt-90) cc_final: 0.8156 (mtp-110) REVERT: 0c 23 TRP cc_start: 0.8534 (m100) cc_final: 0.8222 (m100) REVERT: 0c 59 GLN cc_start: 0.8592 (mt0) cc_final: 0.8159 (mt0) REVERT: 0c 106 LEU cc_start: 0.7922 (OUTLIER) cc_final: 0.7571 (mm) REVERT: 0c 137 PHE cc_start: 0.8581 (m-10) cc_final: 0.7810 (m-10) REVERT: 0c 143 GLU cc_start: 0.9036 (tp30) cc_final: 0.8385 (tp30) REVERT: 0c 147 ILE cc_start: 0.9134 (mt) cc_final: 0.8400 (mt) REVERT: 0c 176 ASN cc_start: 0.8743 (t0) cc_final: 0.8495 (t0) REVERT: 0c 188 HIS cc_start: 0.7586 (t-90) cc_final: 0.7179 (t-90) REVERT: 0c 215 ASN cc_start: 0.8677 (m-40) cc_final: 0.7945 (t0) REVERT: 0c 229 ASN cc_start: 0.6762 (t0) cc_final: 0.5877 (p0) REVERT: 0c 248 GLU cc_start: 0.7152 (tp30) cc_final: 0.6443 (tp30) REVERT: 0c 266 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8656 (mm-30) REVERT: 0c 267 LYS cc_start: 0.8430 (mttm) cc_final: 0.7965 (mmtt) REVERT: 0d 18 GLN cc_start: 0.8815 (mm-40) cc_final: 0.8424 (mm-40) REVERT: 0d 59 GLN cc_start: 0.8564 (mt0) cc_final: 0.8096 (mt0) REVERT: 0d 60 PHE cc_start: 0.8961 (m-10) cc_final: 0.8662 (m-80) REVERT: 0d 73 TYR cc_start: 0.7423 (m-10) cc_final: 0.7192 (m-10) REVERT: 0d 100 TYR cc_start: 0.7944 (t80) cc_final: 0.7713 (t80) REVERT: 0d 137 PHE cc_start: 0.8666 (m-10) cc_final: 0.8053 (m-80) REVERT: 0d 143 GLU cc_start: 0.8957 (tp30) cc_final: 0.8360 (tp30) REVERT: 0d 146 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8363 (mt-10) REVERT: 0d 147 ILE cc_start: 0.9194 (mt) cc_final: 0.8681 (mt) REVERT: 0d 166 ASN cc_start: 0.8748 (m-40) cc_final: 0.8463 (m-40) REVERT: 0d 176 ASN cc_start: 0.8541 (t0) cc_final: 0.8258 (t0) REVERT: 0d 215 ASN cc_start: 0.8857 (m-40) cc_final: 0.8230 (t0) REVERT: 0d 218 TRP cc_start: 0.8986 (OUTLIER) cc_final: 0.8680 (m100) REVERT: 0d 222 MET cc_start: 0.8647 (mmp) cc_final: 0.7645 (mtp) REVERT: 0d 227 ILE cc_start: 0.7812 (mp) cc_final: 0.7410 (tp) REVERT: 0d 266 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8782 (mm-30) REVERT: 0d 267 LYS cc_start: 0.8046 (mmtt) cc_final: 0.7413 (mmtt) REVERT: 0e 14 GLU cc_start: 0.8840 (mm-30) cc_final: 0.8524 (mm-30) REVERT: 0e 27 TYR cc_start: 0.8903 (m-80) cc_final: 0.8637 (m-80) REVERT: 0e 54 GLU cc_start: 0.6934 (tp30) cc_final: 0.6706 (tp30) REVERT: 0e 59 GLN cc_start: 0.8372 (mt0) cc_final: 0.7982 (mt0) REVERT: 0e 114 GLU cc_start: 0.6067 (mt-10) cc_final: 0.5848 (mt-10) REVERT: 0e 126 MET cc_start: 0.8781 (tpt) cc_final: 0.8516 (tpt) REVERT: 0e 143 GLU cc_start: 0.9040 (tp30) cc_final: 0.8428 (tp30) REVERT: 0e 147 ILE cc_start: 0.9123 (mt) cc_final: 0.8488 (mt) REVERT: 0e 189 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7734 (mt-10) REVERT: 0e 215 ASN cc_start: 0.8891 (m-40) cc_final: 0.8167 (t0) REVERT: 0e 222 MET cc_start: 0.8610 (mmp) cc_final: 0.7786 (mtm) REVERT: 0f 59 GLN cc_start: 0.8132 (mt0) cc_final: 0.7717 (mt0) REVERT: 0f 66 TYR cc_start: 0.7647 (t80) cc_final: 0.7051 (t80) REVERT: 0f 68 ASP cc_start: 0.5599 (t70) cc_final: 0.5284 (t70) REVERT: 0f 114 GLU cc_start: 0.6442 (mt-10) cc_final: 0.5954 (mt-10) REVERT: 0f 137 PHE cc_start: 0.8400 (m-80) cc_final: 0.7881 (m-10) REVERT: 0f 143 GLU cc_start: 0.8650 (tp30) cc_final: 0.8208 (tp30) REVERT: 0f 147 ILE cc_start: 0.9157 (mt) cc_final: 0.8645 (mt) REVERT: 0f 181 ASN cc_start: 0.7600 (m-40) cc_final: 0.7336 (m-40) REVERT: 0f 215 ASN cc_start: 0.8717 (m-40) cc_final: 0.8161 (t0) REVERT: 0f 222 MET cc_start: 0.8524 (mmp) cc_final: 0.7254 (mtp) REVERT: 0f 224 PHE cc_start: 0.8500 (t80) cc_final: 0.8196 (t80) REVERT: 0f 260 SER cc_start: 0.8538 (m) cc_final: 0.8051 (t) REVERT: 0f 266 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8609 (mm-30) REVERT: 0f 270 GLU cc_start: 0.7397 (pt0) cc_final: 0.7102 (pt0) REVERT: 0g 18 GLN cc_start: 0.9194 (mt0) cc_final: 0.8610 (mm-40) REVERT: 0g 59 GLN cc_start: 0.8595 (mt0) cc_final: 0.7992 (mt0) REVERT: 0g 66 TYR cc_start: 0.7370 (t80) cc_final: 0.6945 (t80) REVERT: 0g 73 TYR cc_start: 0.7676 (m-10) cc_final: 0.7386 (m-10) REVERT: 0g 105 LYS cc_start: 0.8870 (tppt) cc_final: 0.8460 (ttpt) REVERT: 0g 137 PHE cc_start: 0.8817 (m-10) cc_final: 0.8489 (m-10) REVERT: 0g 143 GLU cc_start: 0.9034 (tp30) cc_final: 0.8439 (tp30) REVERT: 0g 164 ASN cc_start: 0.8895 (p0) cc_final: 0.8579 (p0) REVERT: 0g 176 ASN cc_start: 0.8527 (t0) cc_final: 0.8321 (t0) REVERT: 0g 209 LYS cc_start: 0.9118 (mptt) cc_final: 0.8628 (mptt) REVERT: 0g 215 ASN cc_start: 0.8725 (m-40) cc_final: 0.8246 (t0) REVERT: 0g 217 VAL cc_start: 0.9285 (t) cc_final: 0.9004 (p) REVERT: 0g 222 MET cc_start: 0.8699 (mmp) cc_final: 0.7620 (mtm) REVERT: 0g 266 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8710 (mm-30) REVERT: 0g 267 LYS cc_start: 0.8448 (mttm) cc_final: 0.7813 (mmtt) REVERT: 0h 15 ILE cc_start: 0.9281 (mt) cc_final: 0.8660 (mm) REVERT: 0h 18 GLN cc_start: 0.9067 (mt0) cc_final: 0.8816 (mm-40) REVERT: 0h 20 ARG cc_start: 0.8695 (mtp180) cc_final: 0.7888 (mtm-85) REVERT: 0h 59 GLN cc_start: 0.8447 (mt0) cc_final: 0.7967 (mt0) REVERT: 0h 66 TYR cc_start: 0.7281 (t80) cc_final: 0.6851 (t80) REVERT: 0h 137 PHE cc_start: 0.8774 (m-10) cc_final: 0.8054 (m-10) REVERT: 0h 143 GLU cc_start: 0.8866 (tp30) cc_final: 0.8379 (tp30) REVERT: 0h 146 GLU cc_start: 0.8579 (mt-10) cc_final: 0.8160 (mt-10) REVERT: 0h 147 ILE cc_start: 0.9193 (mt) cc_final: 0.8574 (mt) REVERT: 0h 149 SER cc_start: 0.8984 (t) cc_final: 0.8698 (p) REVERT: 0h 173 GLN cc_start: 0.9281 (mm110) cc_final: 0.9056 (mm110) REVERT: 0h 176 ASN cc_start: 0.8585 (t0) cc_final: 0.8298 (t0) REVERT: 0h 179 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7703 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7641 (m-40) cc_final: 0.7202 (m-40) REVERT: 0h 215 ASN cc_start: 0.8910 (m-40) cc_final: 0.8173 (t0) REVERT: 0h 221 MET cc_start: 0.9156 (tpt) cc_final: 0.8883 (tpt) REVERT: 0h 222 MET cc_start: 0.9070 (mmp) cc_final: 0.7673 (mtp) REVERT: 0h 224 PHE cc_start: 0.8424 (t80) cc_final: 0.8199 (t80) REVERT: 0h 260 SER cc_start: 0.8598 (m) cc_final: 0.8136 (t) REVERT: 0h 266 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8622 (mm-30) REVERT: 0i 18 GLN cc_start: 0.8909 (mm110) cc_final: 0.8620 (mm-40) REVERT: 0i 20 ARG cc_start: 0.8671 (mtp85) cc_final: 0.7648 (mtm-85) REVERT: 0i 22 ARG cc_start: 0.8778 (ttt180) cc_final: 0.8528 (ttt180) REVERT: 0i 59 GLN cc_start: 0.8552 (mt0) cc_final: 0.8018 (mt0) REVERT: 0i 68 ASP cc_start: 0.5450 (t70) cc_final: 0.5220 (t0) REVERT: 0i 112 MET cc_start: 0.6762 (mtm) cc_final: 0.6359 (ptp) REVERT: 0i 114 GLU cc_start: 0.6163 (mt-10) cc_final: 0.5369 (mt-10) REVERT: 0i 143 GLU cc_start: 0.8843 (tp30) cc_final: 0.8209 (tp30) REVERT: 0i 144 LEU cc_start: 0.9644 (mt) cc_final: 0.9435 (mt) REVERT: 0i 146 GLU cc_start: 0.8318 (mt-10) cc_final: 0.7928 (mt-10) REVERT: 0i 147 ILE cc_start: 0.9358 (mt) cc_final: 0.8792 (mt) REVERT: 0i 176 ASN cc_start: 0.8513 (t0) cc_final: 0.8202 (t0) REVERT: 0i 177 GLN cc_start: 0.9307 (mt0) cc_final: 0.9041 (mt0) REVERT: 0i 188 HIS cc_start: 0.7670 (t-90) cc_final: 0.7435 (t-90) REVERT: 0i 213 GLN cc_start: 0.9230 (tp40) cc_final: 0.8633 (tp40) REVERT: 0i 222 MET cc_start: 0.8996 (mmp) cc_final: 0.7861 (mtp) REVERT: 0i 227 ILE cc_start: 0.7587 (mp) cc_final: 0.6979 (tp) REVERT: 0i 248 GLU cc_start: 0.7919 (tp30) cc_final: 0.7217 (tp30) REVERT: 0i 270 GLU cc_start: 0.7359 (mt-10) cc_final: 0.6857 (mt-10) REVERT: 0j 14 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8753 (mm-30) REVERT: 0j 59 GLN cc_start: 0.8424 (mt0) cc_final: 0.8053 (mt0) REVERT: 0j 66 TYR cc_start: 0.7721 (t80) cc_final: 0.7126 (t80) REVERT: 0j 105 LYS cc_start: 0.8745 (tppt) cc_final: 0.8454 (pttt) REVERT: 0j 114 GLU cc_start: 0.6310 (mt-10) cc_final: 0.6056 (mt-10) REVERT: 0j 117 MET cc_start: 0.6725 (ttp) cc_final: 0.5646 (ttp) REVERT: 0j 126 MET cc_start: 0.8601 (tpt) cc_final: 0.8318 (tpt) REVERT: 0j 143 GLU cc_start: 0.8818 (tp30) cc_final: 0.8164 (tp30) REVERT: 0j 147 ILE cc_start: 0.9018 (mt) cc_final: 0.8476 (mt) REVERT: 0j 173 GLN cc_start: 0.9013 (tp40) cc_final: 0.8808 (mm110) REVERT: 0j 176 ASN cc_start: 0.8427 (t0) cc_final: 0.8123 (t0) REVERT: 0j 181 ASN cc_start: 0.7663 (m-40) cc_final: 0.7361 (m-40) REVERT: 0j 200 LYS cc_start: 0.8707 (OUTLIER) cc_final: 0.8385 (mmtp) REVERT: 0j 213 GLN cc_start: 0.9122 (tp40) cc_final: 0.8595 (tp40) REVERT: 0j 215 ASN cc_start: 0.8941 (m-40) cc_final: 0.8347 (t0) REVERT: 0j 222 MET cc_start: 0.8473 (mmp) cc_final: 0.7254 (mtm) REVERT: 0j 260 SER cc_start: 0.8601 (m) cc_final: 0.7875 (t) REVERT: 0j 267 LYS cc_start: 0.8507 (mttm) cc_final: 0.7682 (ptmt) REVERT: 0k 18 GLN cc_start: 0.9059 (mt0) cc_final: 0.8858 (mm-40) REVERT: 0k 20 ARG cc_start: 0.8886 (mtp85) cc_final: 0.8271 (mtp85) REVERT: 0k 27 TYR cc_start: 0.8969 (m-80) cc_final: 0.8480 (m-80) REVERT: 0k 54 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7613 (tp30) REVERT: 0k 58 HIS cc_start: 0.8321 (m90) cc_final: 0.7802 (m90) REVERT: 0k 59 GLN cc_start: 0.8303 (mt0) cc_final: 0.7825 (mt0) REVERT: 0k 73 TYR cc_start: 0.7314 (m-10) cc_final: 0.6977 (m-10) REVERT: 0k 91 THR cc_start: 0.7670 (p) cc_final: 0.7431 (p) REVERT: 0k 126 MET cc_start: 0.8791 (tpt) cc_final: 0.8548 (tpt) REVERT: 0k 136 LEU cc_start: 0.8649 (OUTLIER) cc_final: 0.8438 (tp) REVERT: 0k 145 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8721 (ttmm) REVERT: 0k 147 ILE cc_start: 0.9365 (mt) cc_final: 0.8673 (mt) REVERT: 0k 176 ASN cc_start: 0.8505 (t0) cc_final: 0.8209 (t0) REVERT: 0k 189 GLU cc_start: 0.8565 (mt-10) cc_final: 0.7738 (mt-10) REVERT: 0k 215 ASN cc_start: 0.8916 (m-40) cc_final: 0.8141 (t0) REVERT: 0k 219 ASN cc_start: 0.8673 (m-40) cc_final: 0.8343 (m110) REVERT: 0k 222 MET cc_start: 0.8816 (mmp) cc_final: 0.7782 (mtm) REVERT: 0k 266 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8718 (mm-30) REVERT: 0k 267 LYS cc_start: 0.8371 (mttm) cc_final: 0.7847 (mmtt) REVERT: 0k 271 LEU cc_start: 0.8291 (tt) cc_final: 0.8083 (tt) REVERT: 0l 59 GLN cc_start: 0.8621 (mt0) cc_final: 0.8370 (mt0) REVERT: 0l 66 TYR cc_start: 0.7347 (t80) cc_final: 0.7144 (t80) REVERT: 0l 105 LYS cc_start: 0.8727 (tppt) cc_final: 0.8036 (pttt) REVERT: 0l 117 MET cc_start: 0.7309 (OUTLIER) cc_final: 0.5567 (ttp) REVERT: 0l 143 GLU cc_start: 0.8940 (tp30) cc_final: 0.8511 (tp30) REVERT: 0l 147 ILE cc_start: 0.9257 (mt) cc_final: 0.8715 (mt) REVERT: 0l 173 GLN cc_start: 0.9090 (tp40) cc_final: 0.8863 (mm110) REVERT: 0l 181 ASN cc_start: 0.7801 (m-40) cc_final: 0.7321 (m-40) REVERT: 0l 189 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7821 (mt-10) REVERT: 0l 215 ASN cc_start: 0.8912 (m-40) cc_final: 0.8016 (t0) REVERT: 0l 222 MET cc_start: 0.8756 (mmp) cc_final: 0.7705 (mtp) REVERT: 0l 227 ILE cc_start: 0.7922 (mp) cc_final: 0.7560 (tp) REVERT: 0l 267 LYS cc_start: 0.8221 (mmtt) cc_final: 0.7548 (mmtt) REVERT: 0A 7 GLN cc_start: 0.9140 (mm-40) cc_final: 0.8866 (mm-40) REVERT: 0A 9 ARG cc_start: 0.8172 (ttp80) cc_final: 0.7203 (ttp80) REVERT: 0A 61 MET cc_start: 0.5529 (mmm) cc_final: 0.4972 (mmm) REVERT: 0A 79 TRP cc_start: 0.8216 (t60) cc_final: 0.7874 (t60) REVERT: 0A 249 ASP cc_start: 0.8416 (p0) cc_final: 0.8203 (p0) REVERT: 0A 280 ARG cc_start: 0.8827 (mmm-85) cc_final: 0.8572 (ttm-80) REVERT: 0A 281 ILE cc_start: 0.9199 (mt) cc_final: 0.8617 (mt) REVERT: 0B 7 GLN cc_start: 0.9423 (mm110) cc_final: 0.9101 (mm-40) REVERT: 0B 9 ARG cc_start: 0.8177 (ttp80) cc_final: 0.7873 (ptm-80) REVERT: 0B 13 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8486 (mt-10) REVERT: 0B 15 TRP cc_start: 0.7546 (m-10) cc_final: 0.6973 (m-10) REVERT: 0B 52 GLU cc_start: 0.8042 (mt-10) cc_final: 0.6622 (mt-10) REVERT: 0B 57 ARG cc_start: 0.8787 (mmm-85) cc_final: 0.8193 (mmm160) REVERT: 0B 61 MET cc_start: 0.6118 (mmm) cc_final: 0.5881 (mmm) REVERT: 0B 192 GLN cc_start: 0.5436 (OUTLIER) cc_final: 0.4262 (tm-30) REVERT: 0B 261 GLN cc_start: 0.8015 (mt0) cc_final: 0.7752 (mt0) REVERT: 0B 268 MET cc_start: 0.7156 (mtm) cc_final: 0.6913 (mtm) REVERT: 0B 281 ILE cc_start: 0.9257 (mt) cc_final: 0.8828 (mt) REVERT: 0B 283 ASN cc_start: 0.8741 (m-40) cc_final: 0.8214 (t0) REVERT: 0B 285 MET cc_start: 0.8158 (mmm) cc_final: 0.7954 (mmm) REVERT: 0C 50 ILE cc_start: 0.9027 (tp) cc_final: 0.8672 (tp) REVERT: 0C 53 THR cc_start: 0.8969 (OUTLIER) cc_final: 0.8659 (p) REVERT: 0C 79 TRP cc_start: 0.8226 (t60) cc_final: 0.7882 (t60) REVERT: 0C 115 ASP cc_start: 0.8311 (m-30) cc_final: 0.7973 (t0) REVERT: 0C 159 THR cc_start: 0.7511 (OUTLIER) cc_final: 0.5655 (p) REVERT: 0C 165 ARG cc_start: 0.6881 (mtp-110) cc_final: 0.6663 (mtp-110) REVERT: 0C 249 ASP cc_start: 0.8080 (p0) cc_final: 0.7842 (p0) REVERT: 0C 281 ILE cc_start: 0.9300 (mt) cc_final: 0.8849 (mt) REVERT: 0C 286 GLN cc_start: 0.8791 (mm-40) cc_final: 0.8420 (mm-40) REVERT: 0D 9 ARG cc_start: 0.7909 (ptt90) cc_final: 0.7299 (ttp80) REVERT: 0D 13 GLU cc_start: 0.8935 (mt-10) cc_final: 0.8296 (mt-10) REVERT: 0D 14 MET cc_start: 0.8968 (tmm) cc_final: 0.8487 (tmm) REVERT: 0D 15 TRP cc_start: 0.7613 (m100) cc_final: 0.6914 (m100) REVERT: 0D 52 GLU cc_start: 0.7244 (tt0) cc_final: 0.6794 (tt0) REVERT: 0D 56 ILE cc_start: 0.9276 (pt) cc_final: 0.8876 (mt) REVERT: 0D 60 TYR cc_start: 0.7389 (t80) cc_final: 0.6293 (t80) REVERT: 0D 61 MET cc_start: 0.6317 (mmm) cc_final: 0.5679 (mmm) REVERT: 0D 79 TRP cc_start: 0.8229 (t60) cc_final: 0.7854 (t60) REVERT: 0D 83 ASN cc_start: 0.8392 (m-40) cc_final: 0.8086 (m-40) REVERT: 0D 115 ASP cc_start: 0.8313 (m-30) cc_final: 0.7846 (t70) REVERT: 0D 118 ARG cc_start: 0.8823 (ttm-80) cc_final: 0.8428 (ttp-170) REVERT: 0D 159 THR cc_start: 0.7712 (OUTLIER) cc_final: 0.7333 (m) REVERT: 0D 281 ILE cc_start: 0.9364 (mt) cc_final: 0.8783 (mt) REVERT: 0D 285 MET cc_start: 0.8370 (mmm) cc_final: 0.8034 (mmm) REVERT: 0E 7 GLN cc_start: 0.8840 (mm-40) cc_final: 0.8397 (mm-40) REVERT: 0E 36 PHE cc_start: 0.8572 (m-80) cc_final: 0.8279 (m-10) REVERT: 0E 57 ARG cc_start: 0.8541 (mmm-85) cc_final: 0.8258 (mmm-85) REVERT: 0E 61 MET cc_start: 0.5953 (mmm) cc_final: 0.5592 (mmm) REVERT: 0E 75 HIS cc_start: 0.8429 (t70) cc_final: 0.8174 (t70) REVERT: 0E 79 TRP cc_start: 0.8327 (t60) cc_final: 0.7954 (t60) REVERT: 0E 94 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7683 (mm-30) REVERT: 0E 115 ASP cc_start: 0.8107 (m-30) cc_final: 0.7729 (t70) REVERT: 0E 212 THR cc_start: 0.8736 (m) cc_final: 0.8426 (p) REVERT: 0E 281 ILE cc_start: 0.9252 (mt) cc_final: 0.8563 (mt) REVERT: 0E 282 PHE cc_start: 0.8436 (m-10) cc_final: 0.8159 (m-10) REVERT: 0E 286 GLN cc_start: 0.8725 (mp10) cc_final: 0.8236 (mp10) REVERT: 0F 9 ARG cc_start: 0.8271 (ttp80) cc_final: 0.7462 (mtm110) REVERT: 0F 60 TYR cc_start: 0.8167 (t80) cc_final: 0.7909 (t80) REVERT: 0F 61 MET cc_start: 0.6110 (mmm) cc_final: 0.5838 (mmm) REVERT: 0F 77 GLU cc_start: 0.8859 (tp30) cc_final: 0.8603 (mm-30) REVERT: 0F 79 TRP cc_start: 0.8325 (t60) cc_final: 0.7977 (t60) REVERT: 0F 82 ILE cc_start: 0.9263 (tt) cc_final: 0.8887 (tp) REVERT: 0F 95 LEU cc_start: 0.8962 (tp) cc_final: 0.8736 (tp) REVERT: 0F 159 THR cc_start: 0.7447 (OUTLIER) cc_final: 0.5719 (p) REVERT: 0F 243 GLN cc_start: 0.8574 (mt0) cc_final: 0.8310 (mm-40) REVERT: 0F 281 ILE cc_start: 0.9276 (mt) cc_final: 0.8498 (mt) REVERT: 0F 286 GLN cc_start: 0.8348 (mp10) cc_final: 0.7934 (mp10) REVERT: 0G 7 GLN cc_start: 0.9291 (mm110) cc_final: 0.8965 (mm-40) REVERT: 0G 13 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8463 (mt-10) REVERT: 0G 36 PHE cc_start: 0.8391 (m-10) cc_final: 0.8079 (m-10) REVERT: 0G 52 GLU cc_start: 0.8163 (mt-10) cc_final: 0.7524 (tt0) REVERT: 0G 57 ARG cc_start: 0.8537 (mmm-85) cc_final: 0.7811 (mmm160) REVERT: 0G 115 ASP cc_start: 0.8462 (m-30) cc_final: 0.7989 (t0) REVERT: 0G 159 THR cc_start: 0.7503 (OUTLIER) cc_final: 0.5921 (p) REVERT: 0G 281 ILE cc_start: 0.9258 (mt) cc_final: 0.8782 (mt) REVERT: 0G 285 MET cc_start: 0.7707 (mmm) cc_final: 0.6721 (mmm) REVERT: 0H 7 GLN cc_start: 0.9334 (mm110) cc_final: 0.8956 (mm-40) REVERT: 0H 13 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8152 (mt-10) REVERT: 0H 27 LYS cc_start: 0.8945 (mttt) cc_final: 0.8731 (mtmm) REVERT: 0H 57 ARG cc_start: 0.8506 (mmm-85) cc_final: 0.7876 (mmm160) REVERT: 0H 61 MET cc_start: 0.6694 (mmm) cc_final: 0.6342 (mmm) REVERT: 0H 90 LEU cc_start: 0.9166 (tp) cc_final: 0.8905 (tp) REVERT: 0H 159 THR cc_start: 0.7226 (OUTLIER) cc_final: 0.5318 (p) REVERT: 0H 192 GLN cc_start: 0.4013 (OUTLIER) cc_final: 0.3383 (tm-30) REVERT: 0H 249 ASP cc_start: 0.8171 (p0) cc_final: 0.7771 (p0) REVERT: 0H 272 GLU cc_start: 0.7100 (mm-30) cc_final: 0.6886 (mm-30) REVERT: 0H 281 ILE cc_start: 0.9363 (mt) cc_final: 0.8769 (mt) REVERT: 0I 26 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7546 (tp30) REVERT: 0I 79 TRP cc_start: 0.8279 (t60) cc_final: 0.7911 (t60) REVERT: 0I 90 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8652 (tp) REVERT: 0I 115 ASP cc_start: 0.8243 (m-30) cc_final: 0.7504 (t0) REVERT: 0I 212 THR cc_start: 0.8583 (m) cc_final: 0.8257 (p) REVERT: 0I 281 ILE cc_start: 0.9256 (mt) cc_final: 0.8766 (mt) REVERT: 0I 282 PHE cc_start: 0.8609 (m-10) cc_final: 0.8272 (m-10) REVERT: 0I 285 MET cc_start: 0.8322 (mmm) cc_final: 0.7833 (mmm) REVERT: 0J 9 ARG cc_start: 0.8488 (mtm110) cc_final: 0.6862 (mtm110) REVERT: 0J 13 GLU cc_start: 0.8638 (mt-10) cc_final: 0.8267 (mp0) REVERT: 0J 26 GLU cc_start: 0.8027 (tm-30) cc_final: 0.7674 (tm-30) REVERT: 0J 27 LYS cc_start: 0.8928 (mtmm) cc_final: 0.8666 (pttm) REVERT: 0J 35 LEU cc_start: 0.9261 (tp) cc_final: 0.8759 (tp) REVERT: 0J 36 PHE cc_start: 0.8403 (m-10) cc_final: 0.8196 (m-10) REVERT: 0J 61 MET cc_start: 0.6423 (mmm) cc_final: 0.5995 (mmm) REVERT: 0J 79 TRP cc_start: 0.8415 (t60) cc_final: 0.7924 (t60) REVERT: 0J 83 ASN cc_start: 0.8557 (m-40) cc_final: 0.8081 (m-40) REVERT: 0J 95 LEU cc_start: 0.8938 (tp) cc_final: 0.8692 (tp) REVERT: 0J 115 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7562 (t0) REVERT: 0J 159 THR cc_start: 0.7389 (OUTLIER) cc_final: 0.5157 (p) REVERT: 0J 281 ILE cc_start: 0.9262 (mt) cc_final: 0.8638 (mt) REVERT: 0J 285 MET cc_start: 0.8423 (mmm) cc_final: 0.8048 (mmm) REVERT: 0K 9 ARG cc_start: 0.8039 (ttp80) cc_final: 0.7722 (ptm-80) REVERT: 0K 13 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8260 (mt-10) REVERT: 0K 15 TRP cc_start: 0.7883 (m100) cc_final: 0.7678 (m100) REVERT: 0K 35 LEU cc_start: 0.9253 (tp) cc_final: 0.8846 (tp) REVERT: 0K 36 PHE cc_start: 0.8544 (m-10) cc_final: 0.8317 (m-10) REVERT: 0K 79 TRP cc_start: 0.8228 (t60) cc_final: 0.7803 (t60) REVERT: 0K 87 PHE cc_start: 0.7845 (m-10) cc_final: 0.7414 (m-10) REVERT: 0K 212 THR cc_start: 0.8567 (m) cc_final: 0.8301 (p) REVERT: 0K 280 ARG cc_start: 0.8623 (ttt180) cc_final: 0.8336 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9291 (mt) cc_final: 0.8436 (mt) REVERT: 0K 285 MET cc_start: 0.8241 (mmm) cc_final: 0.7592 (mmm) REVERT: 0L 9 ARG cc_start: 0.8313 (ttp80) cc_final: 0.7512 (mtm110) REVERT: 0L 26 GLU cc_start: 0.8062 (tm-30) cc_final: 0.7817 (tm-30) REVERT: 0L 159 THR cc_start: 0.7662 (OUTLIER) cc_final: 0.5783 (p) REVERT: 0L 192 GLN cc_start: 0.4350 (OUTLIER) cc_final: 0.2931 (tt0) REVERT: 0L 212 THR cc_start: 0.8895 (m) cc_final: 0.8533 (p) REVERT: 0L 249 ASP cc_start: 0.8504 (p0) cc_final: 0.8301 (p0) REVERT: 0L 281 ILE cc_start: 0.9246 (mt) cc_final: 0.8445 (mt) REVERT: B 17 MET cc_start: 0.5636 (OUTLIER) cc_final: 0.5217 (tmm) REVERT: B 47 ASN cc_start: 0.8951 (m-40) cc_final: 0.8649 (m-40) REVERT: C 38 LYS cc_start: 0.9129 (tptt) cc_final: 0.8910 (tmmt) REVERT: C 41 LYS cc_start: 0.8953 (mttm) cc_final: 0.8661 (mmtp) REVERT: D 38 LYS cc_start: 0.8756 (mmmm) cc_final: 0.8463 (mmmt) REVERT: D 64 MET cc_start: 0.5708 (ptt) cc_final: 0.5198 (ptt) REVERT: E 17 MET cc_start: 0.5398 (OUTLIER) cc_final: 0.5167 (tmm) REVERT: E 38 LYS cc_start: 0.9016 (tttp) cc_final: 0.8583 (tttp) REVERT: F 60 TRP cc_start: 0.7976 (t60) cc_final: 0.7631 (t60) REVERT: H 17 MET cc_start: 0.6534 (ttm) cc_final: 0.6257 (tmm) REVERT: I 54 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8108 (t0) REVERT: J 40 ASN cc_start: 0.8709 (m-40) cc_final: 0.8472 (m-40) REVERT: K 17 MET cc_start: 0.6816 (ttm) cc_final: 0.6296 (tmm) REVERT: K 39 MET cc_start: 0.9006 (ptm) cc_final: 0.8784 (ptm) REVERT: L 47 ASN cc_start: 0.8780 (m110) cc_final: 0.8494 (m-40) REVERT: M 36 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8710 (mt) REVERT: M 38 LYS cc_start: 0.8833 (mttt) cc_final: 0.8553 (mmmt) REVERT: M 40 ASN cc_start: 0.8953 (m-40) cc_final: 0.7926 (m-40) REVERT: M 44 HIS cc_start: 0.8976 (t70) cc_final: 0.8731 (m90) REVERT: M 45 TYR cc_start: 0.8439 (m-10) cc_final: 0.7759 (m-10) REVERT: M 60 TRP cc_start: 0.7363 (OUTLIER) cc_final: 0.7042 (t60) REVERT: N 16 MET cc_start: 0.6538 (mmm) cc_final: 0.6187 (mmm) REVERT: N 39 MET cc_start: 0.8866 (ptm) cc_final: 0.8618 (ptt) REVERT: O 39 MET cc_start: 0.8993 (mtp) cc_final: 0.8792 (mtp) REVERT: O 41 LYS cc_start: 0.9365 (OUTLIER) cc_final: 0.9154 (mmtt) REVERT: O 56 LEU cc_start: 0.6981 (mm) cc_final: 0.6647 (mt) REVERT: O 60 TRP cc_start: 0.7936 (t60) cc_final: 0.7353 (t60) REVERT: O 61 ASN cc_start: 0.8016 (m110) cc_final: 0.7579 (m110) REVERT: P 36 LEU cc_start: 0.9322 (mm) cc_final: 0.8992 (mt) REVERT: P 64 MET cc_start: 0.4927 (ptt) cc_final: 0.4264 (ptt) REVERT: Q 17 MET cc_start: 0.6542 (ttm) cc_final: 0.6088 (tmm) REVERT: Q 39 MET cc_start: 0.8763 (ptm) cc_final: 0.8358 (ptm) REVERT: R 39 MET cc_start: 0.8828 (mtp) cc_final: 0.8577 (mtp) REVERT: R 40 ASN cc_start: 0.8539 (m-40) cc_final: 0.8191 (m-40) REVERT: R 60 TRP cc_start: 0.8149 (t60) cc_final: 0.7563 (t60) REVERT: R 61 ASN cc_start: 0.8010 (m110) cc_final: 0.7683 (m110) REVERT: U 40 ASN cc_start: 0.7888 (m-40) cc_final: 0.7676 (m-40) REVERT: U 60 TRP cc_start: 0.8276 (t60) cc_final: 0.7821 (t60) REVERT: U 61 ASN cc_start: 0.7815 (m110) cc_final: 0.7574 (m110) REVERT: V 36 LEU cc_start: 0.9001 (mt) cc_final: 0.8742 (mt) REVERT: V 54 ASN cc_start: 0.8603 (OUTLIER) cc_final: 0.8386 (t0) REVERT: W 39 MET cc_start: 0.8679 (ptt) cc_final: 0.8444 (ptt) REVERT: X 38 LYS cc_start: 0.9300 (tptt) cc_final: 0.8670 (ttpp) REVERT: X 39 MET cc_start: 0.8889 (mtp) cc_final: 0.8385 (mtp) REVERT: X 41 LYS cc_start: 0.9168 (mtpt) cc_final: 0.8903 (mmmm) REVERT: Y 44 HIS cc_start: 0.8867 (t70) cc_final: 0.8552 (t-90) REVERT: Z 16 MET cc_start: 0.6241 (mmm) cc_final: 0.5712 (mmm) REVERT: Z 38 LYS cc_start: 0.9309 (tttp) cc_final: 0.9098 (tptt) REVERT: a 38 LYS cc_start: 0.9169 (tptt) cc_final: 0.8917 (tmmt) REVERT: b 41 LYS cc_start: 0.8825 (mttt) cc_final: 0.8457 (mttt) REVERT: b 45 TYR cc_start: 0.8295 (m-10) cc_final: 0.7996 (m-80) REVERT: c 17 MET cc_start: 0.6885 (ttm) cc_final: 0.6468 (tmm) REVERT: d 56 LEU cc_start: 0.7092 (mm) cc_final: 0.6667 (mt) REVERT: e 36 LEU cc_start: 0.9305 (mm) cc_final: 0.8994 (mt) REVERT: e 38 LYS cc_start: 0.8830 (mttt) cc_final: 0.8591 (mmmt) REVERT: f 39 MET cc_start: 0.9045 (ptm) cc_final: 0.8809 (ptt) REVERT: f 47 ASN cc_start: 0.9241 (m-40) cc_final: 0.8379 (m-40) REVERT: g 23 ARG cc_start: 0.8101 (tpt-90) cc_final: 0.7593 (tpt-90) REVERT: g 38 LYS cc_start: 0.9252 (tptt) cc_final: 0.8958 (ttpp) REVERT: g 56 LEU cc_start: 0.7226 (mm) cc_final: 0.6740 (mt) REVERT: h 36 LEU cc_start: 0.9111 (mt) cc_final: 0.8871 (mt) REVERT: h 40 ASN cc_start: 0.8654 (m-40) cc_final: 0.8268 (m-40) REVERT: h 64 MET cc_start: 0.6032 (ptt) cc_final: 0.5613 (ptt) REVERT: j 16 MET cc_start: 0.6055 (pmm) cc_final: 0.5847 (pmm) REVERT: j 60 TRP cc_start: 0.7863 (t60) cc_final: 0.7642 (t60) outliers start: 386 outliers final: 238 residues processed: 3676 average time/residue: 0.7394 time to fit residues: 4584.7531 Evaluate side-chains 3627 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 3361 time to evaluate : 6.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 32 GLN Chi-restraints excluded: chain 0a residue 51 SER Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 92 VAL Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 202 ASP Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0a residue 275 ASN Chi-restraints excluded: chain 0b residue 103 GLU Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 275 ASN Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 117 MET Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 218 TRP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 72 SER Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 275 ASN Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 164 ASN Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 160 LEU Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0f residue 253 SER Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 281 ARG Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 72 SER Chi-restraints excluded: chain 0g residue 92 VAL Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 107 TYR Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 147 ILE Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 92 VAL Chi-restraints excluded: chain 0h residue 134 LEU Chi-restraints excluded: chain 0h residue 145 LYS Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 171 LEU Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 275 ASN Chi-restraints excluded: chain 0i residue 34 LEU Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 172 LYS Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0i residue 218 TRP Chi-restraints excluded: chain 0i residue 275 ASN Chi-restraints excluded: chain 0j residue 92 VAL Chi-restraints excluded: chain 0j residue 103 GLU Chi-restraints excluded: chain 0j residue 134 LEU Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 218 TRP Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 54 GLU Chi-restraints excluded: chain 0k residue 107 TYR Chi-restraints excluded: chain 0k residue 136 LEU Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 197 GLU Chi-restraints excluded: chain 0k residue 218 TRP Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 103 GLU Chi-restraints excluded: chain 0l residue 108 ASN Chi-restraints excluded: chain 0l residue 117 MET Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 275 ASN Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 90 LEU Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 204 THR Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 228 THR Chi-restraints excluded: chain 0A residue 247 VAL Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 78 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 193 ILE Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0B residue 288 LEU Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 90 LEU Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 193 ILE Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0C residue 279 GLN Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 78 THR Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 216 THR Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 78 THR Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 204 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 78 THR Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 101 LEU Chi-restraints excluded: chain 0G residue 159 THR Chi-restraints excluded: chain 0G residue 193 ILE Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 204 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 78 THR Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 193 ILE Chi-restraints excluded: chain 0I residue 204 THR Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 266 LEU Chi-restraints excluded: chain 0I residue 279 GLN Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 115 ASP Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 193 ILE Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 204 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 78 THR Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 159 THR Chi-restraints excluded: chain 0L residue 192 GLN Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 204 THR Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain B residue 17 MET Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 17 MET Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 54 ASN Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 54 ASN Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 53 THR Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 41 LYS Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 53 THR Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain V residue 54 ASN Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 54 ASN Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain h residue 43 ILE Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 64 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 787 optimal weight: 0.8980 chunk 599 optimal weight: 0.0970 chunk 413 optimal weight: 0.7980 chunk 88 optimal weight: 3.9990 chunk 380 optimal weight: 2.9990 chunk 535 optimal weight: 0.7980 chunk 799 optimal weight: 1.9990 chunk 846 optimal weight: 0.7980 chunk 417 optimal weight: 1.9990 chunk 758 optimal weight: 1.9990 chunk 228 optimal weight: 3.9990 overall best weight: 0.6778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0b 16 GLN ** 0b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 58 HIS ** 0c 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 151 ASN ** 0c 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 32 GLN ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN ** 0d 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 32 GLN 0e 176 ASN 0f 32 GLN 0f 151 ASN 0f 152 GLN 0f 275 ASN 0g 32 GLN 0h 13 ASN 0h 58 HIS 0h 59 GLN ** 0h 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 59 GLN 0k 32 GLN ** 0k 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 32 GLN ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0A 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 192 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 75 HIS ** 0D 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0E 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 58 ASN ** 0G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 279 GLN ** 0H 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN ** 0J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 237 ASN ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN 0L 126 GLN ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 54 ASN E 40 ASN ** F 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 44 HIS ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 54 ASN ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 40 ASN ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 61 ASN ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 54 ASN e 61 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7279 moved from start: 0.4849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 72960 Z= 0.225 Angle : 0.674 11.638 98640 Z= 0.356 Chirality : 0.043 0.223 10824 Planarity : 0.004 0.081 12816 Dihedral : 5.555 27.208 9594 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 21.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.87 % Favored : 93.13 % Rotamer: Outliers : 5.73 % Allowed : 19.11 % Favored : 75.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.25 (0.09), residues: 8736 helix: -0.08 (0.08), residues: 3912 sheet: -3.56 (0.10), residues: 1752 loop : -1.83 (0.12), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP0H 15 HIS 0.008 0.001 HIS0k 188 PHE 0.030 0.002 PHE0C 87 TYR 0.027 0.002 TYR0l 100 ARG 0.013 0.001 ARG0e 17 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3867 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 3424 time to evaluate : 6.591 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 18 GLN cc_start: 0.8787 (mp10) cc_final: 0.8566 (mp10) REVERT: 0a 23 TRP cc_start: 0.8426 (m100) cc_final: 0.7070 (m100) REVERT: 0a 59 GLN cc_start: 0.8593 (mt0) cc_final: 0.8120 (mt0) REVERT: 0a 60 PHE cc_start: 0.8973 (m-10) cc_final: 0.8773 (m-10) REVERT: 0a 100 TYR cc_start: 0.8352 (t80) cc_final: 0.7999 (t80) REVERT: 0a 117 MET cc_start: 0.7147 (ptp) cc_final: 0.6554 (ttm) REVERT: 0a 137 PHE cc_start: 0.8831 (m-10) cc_final: 0.8614 (m-10) REVERT: 0a 143 GLU cc_start: 0.8942 (tp30) cc_final: 0.8209 (tp30) REVERT: 0a 145 LYS cc_start: 0.9180 (OUTLIER) cc_final: 0.8246 (ttmm) REVERT: 0a 147 ILE cc_start: 0.9224 (mt) cc_final: 0.8404 (mt) REVERT: 0a 162 ARG cc_start: 0.8968 (ttm110) cc_final: 0.8740 (tpp80) REVERT: 0a 176 ASN cc_start: 0.8360 (OUTLIER) cc_final: 0.8101 (t0) REVERT: 0a 188 HIS cc_start: 0.7723 (t-90) cc_final: 0.7246 (t-90) REVERT: 0a 189 GLU cc_start: 0.8650 (mt-10) cc_final: 0.8291 (mm-30) REVERT: 0a 211 ASN cc_start: 0.8291 (m110) cc_final: 0.7820 (m110) REVERT: 0a 214 LYS cc_start: 0.9666 (tttt) cc_final: 0.9433 (tptt) REVERT: 0a 215 ASN cc_start: 0.8840 (m-40) cc_final: 0.8270 (t0) REVERT: 0a 217 VAL cc_start: 0.9216 (t) cc_final: 0.8951 (p) REVERT: 0a 222 MET cc_start: 0.8408 (mmp) cc_final: 0.7095 (mtm) REVERT: 0a 260 SER cc_start: 0.8436 (OUTLIER) cc_final: 0.7894 (t) REVERT: 0a 266 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8782 (mm-30) REVERT: 0a 267 LYS cc_start: 0.8198 (mttm) cc_final: 0.7351 (ptmt) REVERT: 0a 271 LEU cc_start: 0.8547 (mt) cc_final: 0.8335 (mt) REVERT: 0b 20 ARG cc_start: 0.8884 (mtp180) cc_final: 0.8575 (mtm180) REVERT: 0b 66 TYR cc_start: 0.7615 (t80) cc_final: 0.7324 (t80) REVERT: 0b 137 PHE cc_start: 0.8847 (m-80) cc_final: 0.8123 (m-10) REVERT: 0b 141 LEU cc_start: 0.9114 (mt) cc_final: 0.8695 (mt) REVERT: 0b 181 ASN cc_start: 0.7587 (m-40) cc_final: 0.7015 (m-40) REVERT: 0b 215 ASN cc_start: 0.8856 (m-40) cc_final: 0.7984 (t0) REVERT: 0b 222 MET cc_start: 0.8576 (mmp) cc_final: 0.7068 (mtm) REVERT: 0b 224 PHE cc_start: 0.8549 (t80) cc_final: 0.8345 (t80) REVERT: 0b 229 ASN cc_start: 0.6735 (t0) cc_final: 0.6372 (p0) REVERT: 0b 260 SER cc_start: 0.8554 (m) cc_final: 0.8055 (t) REVERT: 0c 23 TRP cc_start: 0.8511 (m100) cc_final: 0.8204 (m100) REVERT: 0c 32 GLN cc_start: 0.8651 (OUTLIER) cc_final: 0.8388 (tp40) REVERT: 0c 59 GLN cc_start: 0.8659 (mt0) cc_final: 0.8226 (mt0) REVERT: 0c 100 TYR cc_start: 0.8107 (t80) cc_final: 0.7464 (t80) REVERT: 0c 106 LEU cc_start: 0.7768 (OUTLIER) cc_final: 0.7393 (mm) REVERT: 0c 137 PHE cc_start: 0.8596 (m-80) cc_final: 0.7997 (m-10) REVERT: 0c 143 GLU cc_start: 0.9055 (tp30) cc_final: 0.8400 (tp30) REVERT: 0c 146 GLU cc_start: 0.8773 (mt-10) cc_final: 0.7596 (tt0) REVERT: 0c 147 ILE cc_start: 0.9129 (mt) cc_final: 0.8411 (mt) REVERT: 0c 176 ASN cc_start: 0.8768 (t0) cc_final: 0.8547 (t0) REVERT: 0c 188 HIS cc_start: 0.7588 (t-90) cc_final: 0.7224 (t-90) REVERT: 0c 215 ASN cc_start: 0.8680 (m-40) cc_final: 0.8041 (t0) REVERT: 0c 229 ASN cc_start: 0.6800 (t0) cc_final: 0.5912 (p0) REVERT: 0c 248 GLU cc_start: 0.7388 (tp30) cc_final: 0.6759 (tp30) REVERT: 0c 266 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8558 (mm-30) REVERT: 0c 267 LYS cc_start: 0.8460 (mttm) cc_final: 0.7766 (tptt) REVERT: 0d 27 TYR cc_start: 0.9051 (m-80) cc_final: 0.8487 (m-80) REVERT: 0d 59 GLN cc_start: 0.8587 (mt0) cc_final: 0.8125 (mt0) REVERT: 0d 60 PHE cc_start: 0.8952 (m-10) cc_final: 0.8675 (m-80) REVERT: 0d 73 TYR cc_start: 0.7436 (m-10) cc_final: 0.7073 (m-10) REVERT: 0d 100 TYR cc_start: 0.7891 (t80) cc_final: 0.7531 (t80) REVERT: 0d 105 LYS cc_start: 0.8678 (tppt) cc_final: 0.8182 (pttt) REVERT: 0d 137 PHE cc_start: 0.8604 (m-80) cc_final: 0.8229 (m-80) REVERT: 0d 143 GLU cc_start: 0.9001 (tp30) cc_final: 0.8186 (tp30) REVERT: 0d 146 GLU cc_start: 0.8537 (mt-10) cc_final: 0.8328 (mt-10) REVERT: 0d 147 ILE cc_start: 0.9193 (mt) cc_final: 0.8675 (mt) REVERT: 0d 166 ASN cc_start: 0.8726 (m-40) cc_final: 0.8487 (m-40) REVERT: 0d 173 GLN cc_start: 0.9164 (tp40) cc_final: 0.8731 (mm-40) REVERT: 0d 176 ASN cc_start: 0.8452 (t0) cc_final: 0.8041 (t0) REVERT: 0d 214 LYS cc_start: 0.9622 (tptt) cc_final: 0.9236 (tptt) REVERT: 0d 215 ASN cc_start: 0.8768 (m-40) cc_final: 0.8010 (t0) REVERT: 0d 221 MET cc_start: 0.9044 (tpt) cc_final: 0.8820 (tpt) REVERT: 0d 222 MET cc_start: 0.8368 (mmp) cc_final: 0.6940 (mtp) REVERT: 0d 227 ILE cc_start: 0.7805 (mp) cc_final: 0.7475 (tp) REVERT: 0d 266 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8764 (mm-30) REVERT: 0d 267 LYS cc_start: 0.7995 (mmtt) cc_final: 0.7410 (mmtt) REVERT: 0e 20 ARG cc_start: 0.8536 (ttt-90) cc_final: 0.8002 (mtm-85) REVERT: 0e 21 ASN cc_start: 0.8927 (OUTLIER) cc_final: 0.8421 (t0) REVERT: 0e 27 TYR cc_start: 0.8922 (m-80) cc_final: 0.8536 (m-80) REVERT: 0e 59 GLN cc_start: 0.8237 (mt0) cc_final: 0.7713 (mt0) REVERT: 0e 60 PHE cc_start: 0.9014 (m-10) cc_final: 0.8765 (m-10) REVERT: 0e 112 MET cc_start: 0.5414 (pmm) cc_final: 0.5116 (pmm) REVERT: 0e 126 MET cc_start: 0.8836 (tpt) cc_final: 0.8428 (tpt) REVERT: 0e 143 GLU cc_start: 0.9035 (tp30) cc_final: 0.8359 (tp30) REVERT: 0e 147 ILE cc_start: 0.9114 (mt) cc_final: 0.8461 (mt) REVERT: 0e 162 ARG cc_start: 0.8736 (ttm110) cc_final: 0.8149 (mmm-85) REVERT: 0e 215 ASN cc_start: 0.8965 (m-40) cc_final: 0.8162 (t0) REVERT: 0e 219 ASN cc_start: 0.8438 (m110) cc_final: 0.8231 (m-40) REVERT: 0e 222 MET cc_start: 0.8329 (mmp) cc_final: 0.7174 (mtm) REVERT: 0f 27 TYR cc_start: 0.8772 (m-80) cc_final: 0.8305 (m-80) REVERT: 0f 59 GLN cc_start: 0.8165 (mt0) cc_final: 0.7767 (mt0) REVERT: 0f 66 TYR cc_start: 0.7883 (t80) cc_final: 0.7371 (t80) REVERT: 0f 117 MET cc_start: 0.7473 (ptp) cc_final: 0.6920 (ttm) REVERT: 0f 137 PHE cc_start: 0.8273 (m-80) cc_final: 0.8038 (m-10) REVERT: 0f 143 GLU cc_start: 0.8698 (tp30) cc_final: 0.8236 (tp30) REVERT: 0f 147 ILE cc_start: 0.9141 (mt) cc_final: 0.8536 (mt) REVERT: 0f 181 ASN cc_start: 0.7791 (m-40) cc_final: 0.7561 (m-40) REVERT: 0f 191 LEU cc_start: 0.9254 (tp) cc_final: 0.9001 (tp) REVERT: 0f 209 LYS cc_start: 0.8936 (mptt) cc_final: 0.8684 (mppt) REVERT: 0f 215 ASN cc_start: 0.8717 (m-40) cc_final: 0.8134 (t0) REVERT: 0f 222 MET cc_start: 0.8507 (mmp) cc_final: 0.7224 (mtm) REVERT: 0f 266 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8596 (mm-30) REVERT: 0g 17 ARG cc_start: 0.9114 (tmm-80) cc_final: 0.7977 (tmm-80) REVERT: 0g 18 GLN cc_start: 0.9156 (mt0) cc_final: 0.8519 (mm-40) REVERT: 0g 21 ASN cc_start: 0.8987 (OUTLIER) cc_final: 0.8773 (t0) REVERT: 0g 59 GLN cc_start: 0.8547 (mt0) cc_final: 0.7984 (mt0) REVERT: 0g 66 TYR cc_start: 0.7458 (t80) cc_final: 0.7123 (t80) REVERT: 0g 73 TYR cc_start: 0.7516 (m-10) cc_final: 0.7264 (m-10) REVERT: 0g 105 LYS cc_start: 0.8792 (tppt) cc_final: 0.8365 (ttpt) REVERT: 0g 137 PHE cc_start: 0.8753 (m-10) cc_final: 0.8551 (m-10) REVERT: 0g 143 GLU cc_start: 0.9068 (tp30) cc_final: 0.8391 (tp30) REVERT: 0g 166 ASN cc_start: 0.8895 (m-40) cc_final: 0.8609 (m-40) REVERT: 0g 209 LYS cc_start: 0.9163 (mptt) cc_final: 0.8660 (mptt) REVERT: 0g 214 LYS cc_start: 0.9696 (tttt) cc_final: 0.9262 (tptt) REVERT: 0g 215 ASN cc_start: 0.8732 (m-40) cc_final: 0.8188 (t0) REVERT: 0g 217 VAL cc_start: 0.9271 (t) cc_final: 0.8941 (p) REVERT: 0g 222 MET cc_start: 0.8671 (mmp) cc_final: 0.7654 (mtm) REVERT: 0g 249 GLN cc_start: 0.8887 (tm-30) cc_final: 0.8305 (tm-30) REVERT: 0g 266 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8717 (mm-30) REVERT: 0g 267 LYS cc_start: 0.8455 (mttm) cc_final: 0.7682 (ptmt) REVERT: 0h 16 GLN cc_start: 0.9285 (mm110) cc_final: 0.9035 (mm-40) REVERT: 0h 18 GLN cc_start: 0.9075 (mt0) cc_final: 0.8844 (mm-40) REVERT: 0h 20 ARG cc_start: 0.8686 (mtp180) cc_final: 0.7881 (mtm-85) REVERT: 0h 59 GLN cc_start: 0.8443 (mt0) cc_final: 0.7894 (mt0) REVERT: 0h 73 TYR cc_start: 0.7654 (m-10) cc_final: 0.7433 (m-10) REVERT: 0h 107 TYR cc_start: 0.6885 (t80) cc_final: 0.6274 (t80) REVERT: 0h 112 MET cc_start: 0.6993 (ppp) cc_final: 0.6332 (pmm) REVERT: 0h 126 MET cc_start: 0.8747 (tpt) cc_final: 0.8527 (tpt) REVERT: 0h 137 PHE cc_start: 0.8831 (m-10) cc_final: 0.8569 (m-10) REVERT: 0h 143 GLU cc_start: 0.8904 (tp30) cc_final: 0.8354 (tp30) REVERT: 0h 146 GLU cc_start: 0.8541 (mt-10) cc_final: 0.8132 (mt-10) REVERT: 0h 147 ILE cc_start: 0.9178 (mt) cc_final: 0.8512 (mt) REVERT: 0h 149 SER cc_start: 0.9004 (t) cc_final: 0.8697 (p) REVERT: 0h 179 GLU cc_start: 0.8269 (mm-30) cc_final: 0.7764 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7659 (m-40) cc_final: 0.7117 (m-40) REVERT: 0h 215 ASN cc_start: 0.8850 (m-40) cc_final: 0.8011 (t0) REVERT: 0h 222 MET cc_start: 0.8625 (mmp) cc_final: 0.7417 (mtm) REVERT: 0h 260 SER cc_start: 0.8587 (m) cc_final: 0.8113 (t) REVERT: 0i 20 ARG cc_start: 0.8699 (mtp85) cc_final: 0.7894 (mtm-85) REVERT: 0i 59 GLN cc_start: 0.8488 (mt0) cc_final: 0.8022 (mt0) REVERT: 0i 105 LYS cc_start: 0.8862 (tppt) cc_final: 0.8206 (tttt) REVERT: 0i 117 MET cc_start: 0.7326 (OUTLIER) cc_final: 0.6559 (ttp) REVERT: 0i 143 GLU cc_start: 0.8898 (tp30) cc_final: 0.8344 (tp30) REVERT: 0i 147 ILE cc_start: 0.9383 (mt) cc_final: 0.8799 (mt) REVERT: 0i 162 ARG cc_start: 0.8803 (ttm110) cc_final: 0.8497 (tpp80) REVERT: 0i 173 GLN cc_start: 0.9160 (mm110) cc_final: 0.8931 (mm110) REVERT: 0i 176 ASN cc_start: 0.8607 (t0) cc_final: 0.8258 (t0) REVERT: 0i 188 HIS cc_start: 0.7836 (t-90) cc_final: 0.7616 (t-90) REVERT: 0i 189 GLU cc_start: 0.8496 (OUTLIER) cc_final: 0.8168 (mt-10) REVERT: 0i 213 GLN cc_start: 0.9260 (tp40) cc_final: 0.8609 (tp40) REVERT: 0i 248 GLU cc_start: 0.7838 (tp30) cc_final: 0.7305 (tp30) REVERT: 0i 257 PHE cc_start: 0.7749 (m-80) cc_final: 0.7179 (m-80) REVERT: 0i 260 SER cc_start: 0.8010 (m) cc_final: 0.7584 (t) REVERT: 0i 266 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8766 (mm-30) REVERT: 0j 14 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8777 (mm-30) REVERT: 0j 59 GLN cc_start: 0.8577 (mt0) cc_final: 0.8126 (mt0) REVERT: 0j 66 TYR cc_start: 0.7829 (t80) cc_final: 0.7401 (t80) REVERT: 0j 105 LYS cc_start: 0.8832 (tppt) cc_final: 0.8504 (pttt) REVERT: 0j 114 GLU cc_start: 0.6301 (mt-10) cc_final: 0.6010 (mt-10) REVERT: 0j 117 MET cc_start: 0.6404 (OUTLIER) cc_final: 0.5778 (ttp) REVERT: 0j 126 MET cc_start: 0.8574 (tpt) cc_final: 0.8240 (tpt) REVERT: 0j 143 GLU cc_start: 0.8889 (tp30) cc_final: 0.8257 (tp30) REVERT: 0j 144 LEU cc_start: 0.9559 (mp) cc_final: 0.9227 (mm) REVERT: 0j 147 ILE cc_start: 0.9063 (mt) cc_final: 0.8562 (mt) REVERT: 0j 162 ARG cc_start: 0.8779 (ttm110) cc_final: 0.8248 (mmm-85) REVERT: 0j 166 ASN cc_start: 0.8689 (m-40) cc_final: 0.8274 (m-40) REVERT: 0j 173 GLN cc_start: 0.9010 (tp40) cc_final: 0.8731 (mm110) REVERT: 0j 176 ASN cc_start: 0.8535 (t0) cc_final: 0.8271 (t0) REVERT: 0j 181 ASN cc_start: 0.7504 (m-40) cc_final: 0.7107 (m-40) REVERT: 0j 200 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8501 (mmmt) REVERT: 0j 213 GLN cc_start: 0.9143 (tp40) cc_final: 0.8445 (tp40) REVERT: 0j 215 ASN cc_start: 0.8962 (m-40) cc_final: 0.8308 (t0) REVERT: 0j 222 MET cc_start: 0.8436 (mmp) cc_final: 0.7015 (mtm) REVERT: 0j 260 SER cc_start: 0.8562 (m) cc_final: 0.7791 (t) REVERT: 0j 267 LYS cc_start: 0.8485 (mttm) cc_final: 0.7622 (ptmt) REVERT: 0k 22 ARG cc_start: 0.8399 (mtm180) cc_final: 0.8037 (mtm180) REVERT: 0k 27 TYR cc_start: 0.8957 (m-80) cc_final: 0.8253 (m-80) REVERT: 0k 58 HIS cc_start: 0.8305 (m90) cc_final: 0.7993 (m-70) REVERT: 0k 59 GLN cc_start: 0.8358 (mt0) cc_final: 0.7881 (mt0) REVERT: 0k 112 MET cc_start: 0.6821 (mmm) cc_final: 0.5740 (mmm) REVERT: 0k 114 GLU cc_start: 0.5007 (pt0) cc_final: 0.4473 (pt0) REVERT: 0k 126 MET cc_start: 0.8839 (tpt) cc_final: 0.8373 (tpp) REVERT: 0k 173 GLN cc_start: 0.9186 (tp40) cc_final: 0.8799 (mm-40) REVERT: 0k 189 GLU cc_start: 0.8380 (mt-10) cc_final: 0.7608 (mt-10) REVERT: 0k 215 ASN cc_start: 0.8840 (m-40) cc_final: 0.8075 (t0) REVERT: 0k 219 ASN cc_start: 0.8637 (m-40) cc_final: 0.8338 (m110) REVERT: 0k 222 MET cc_start: 0.8743 (mmp) cc_final: 0.7383 (mtm) REVERT: 0k 266 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8729 (mm-30) REVERT: 0l 17 ARG cc_start: 0.8787 (tmm-80) cc_final: 0.8508 (tmm-80) REVERT: 0l 68 ASP cc_start: 0.5740 (t70) cc_final: 0.5416 (t0) REVERT: 0l 105 LYS cc_start: 0.8665 (tppt) cc_final: 0.7894 (pttt) REVERT: 0l 117 MET cc_start: 0.7199 (ttp) cc_final: 0.6253 (ttp) REVERT: 0l 140 GLU cc_start: 0.8089 (mm-30) cc_final: 0.7868 (mm-30) REVERT: 0l 143 GLU cc_start: 0.8866 (tp30) cc_final: 0.8198 (tp30) REVERT: 0l 146 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8339 (mt-10) REVERT: 0l 147 ILE cc_start: 0.9240 (mt) cc_final: 0.8693 (mt) REVERT: 0l 173 GLN cc_start: 0.9112 (tp40) cc_final: 0.8762 (mm-40) REVERT: 0l 181 ASN cc_start: 0.7740 (m-40) cc_final: 0.7242 (m-40) REVERT: 0l 189 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7479 (mt-10) REVERT: 0l 215 ASN cc_start: 0.8905 (m-40) cc_final: 0.8031 (t0) REVERT: 0l 222 MET cc_start: 0.8717 (mmp) cc_final: 0.7430 (mtm) REVERT: 0l 281 ARG cc_start: 0.7150 (tpp80) cc_final: 0.6857 (mtt90) REVERT: 0A 7 GLN cc_start: 0.9125 (mm-40) cc_final: 0.8826 (mm-40) REVERT: 0A 74 PHE cc_start: 0.8897 (t80) cc_final: 0.8030 (t80) REVERT: 0A 115 ASP cc_start: 0.8034 (t0) cc_final: 0.7817 (t0) REVERT: 0A 159 THR cc_start: 0.8122 (OUTLIER) cc_final: 0.6062 (p) REVERT: 0A 249 ASP cc_start: 0.8271 (p0) cc_final: 0.8012 (p0) REVERT: 0A 268 MET cc_start: 0.7275 (mtm) cc_final: 0.7067 (mtt) REVERT: 0A 280 ARG cc_start: 0.8796 (mmm-85) cc_final: 0.8586 (ttm-80) REVERT: 0A 281 ILE cc_start: 0.9143 (mt) cc_final: 0.8582 (mt) REVERT: 0A 285 MET cc_start: 0.8019 (mmm) cc_final: 0.7471 (mmm) REVERT: 0B 7 GLN cc_start: 0.9437 (mm110) cc_final: 0.9092 (mm-40) REVERT: 0B 9 ARG cc_start: 0.8092 (ttp80) cc_final: 0.7763 (ptm-80) REVERT: 0B 13 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8547 (mt-10) REVERT: 0B 57 ARG cc_start: 0.8789 (mmm-85) cc_final: 0.8187 (mmm160) REVERT: 0B 61 MET cc_start: 0.6025 (mmm) cc_final: 0.5594 (mmm) REVERT: 0B 159 THR cc_start: 0.7223 (OUTLIER) cc_final: 0.5137 (p) REVERT: 0B 192 GLN cc_start: 0.5582 (OUTLIER) cc_final: 0.3600 (tm-30) REVERT: 0B 238 ASP cc_start: 0.7808 (t0) cc_final: 0.7552 (t0) REVERT: 0B 261 GLN cc_start: 0.7861 (mt0) cc_final: 0.7632 (mt0) REVERT: 0B 268 MET cc_start: 0.7180 (mtm) cc_final: 0.6960 (mtm) REVERT: 0B 281 ILE cc_start: 0.9313 (mt) cc_final: 0.8667 (mt) REVERT: 0C 9 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.8296 (ptm160) REVERT: 0C 36 PHE cc_start: 0.8086 (m-10) cc_final: 0.7537 (m-10) REVERT: 0C 50 ILE cc_start: 0.9099 (tp) cc_final: 0.8822 (tp) REVERT: 0C 53 THR cc_start: 0.8900 (OUTLIER) cc_final: 0.8644 (p) REVERT: 0C 55 PHE cc_start: 0.8247 (t80) cc_final: 0.7925 (t80) REVERT: 0C 61 MET cc_start: 0.5923 (mmm) cc_final: 0.5190 (mmm) REVERT: 0C 74 PHE cc_start: 0.8686 (t80) cc_final: 0.7639 (t80) REVERT: 0C 79 TRP cc_start: 0.8281 (t60) cc_final: 0.7997 (t60) REVERT: 0C 115 ASP cc_start: 0.8281 (m-30) cc_final: 0.7863 (t0) REVERT: 0C 159 THR cc_start: 0.7409 (OUTLIER) cc_final: 0.5443 (p) REVERT: 0C 192 GLN cc_start: 0.4731 (OUTLIER) cc_final: 0.3826 (tm-30) REVERT: 0C 249 ASP cc_start: 0.8073 (p0) cc_final: 0.7866 (p0) REVERT: 0C 268 MET cc_start: 0.7078 (mmp) cc_final: 0.5687 (mmp) REVERT: 0C 271 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.7886 (mpp80) REVERT: 0C 281 ILE cc_start: 0.9299 (mt) cc_final: 0.9045 (mt) REVERT: 0C 286 GLN cc_start: 0.8777 (mm-40) cc_final: 0.8436 (mm-40) REVERT: 0D 9 ARG cc_start: 0.7954 (ptt90) cc_final: 0.7286 (ttp80) REVERT: 0D 13 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8349 (mt-10) REVERT: 0D 57 ARG cc_start: 0.8590 (mmm-85) cc_final: 0.7918 (mmm160) REVERT: 0D 61 MET cc_start: 0.6176 (mmm) cc_final: 0.5220 (mmm) REVERT: 0D 79 TRP cc_start: 0.8340 (t60) cc_final: 0.7733 (t60) REVERT: 0D 83 ASN cc_start: 0.8363 (m-40) cc_final: 0.8011 (m-40) REVERT: 0D 139 LYS cc_start: 0.7694 (mmtt) cc_final: 0.6869 (mmtt) REVERT: 0D 159 THR cc_start: 0.7806 (OUTLIER) cc_final: 0.6008 (p) REVERT: 0D 278 GLU cc_start: 0.7476 (OUTLIER) cc_final: 0.6744 (tm-30) REVERT: 0D 281 ILE cc_start: 0.9335 (mt) cc_final: 0.8568 (mt) REVERT: 0D 285 MET cc_start: 0.8317 (mmm) cc_final: 0.7996 (mmm) REVERT: 0D 286 GLN cc_start: 0.8804 (mm-40) cc_final: 0.8367 (mm110) REVERT: 0E 7 GLN cc_start: 0.8700 (mm-40) cc_final: 0.8330 (mm-40) REVERT: 0E 35 LEU cc_start: 0.9127 (tp) cc_final: 0.8617 (tp) REVERT: 0E 53 THR cc_start: 0.8860 (OUTLIER) cc_final: 0.8626 (p) REVERT: 0E 57 ARG cc_start: 0.8534 (mmm-85) cc_final: 0.8328 (mmm-85) REVERT: 0E 61 MET cc_start: 0.5681 (mmm) cc_final: 0.5448 (mmm) REVERT: 0E 75 HIS cc_start: 0.8619 (t70) cc_final: 0.8031 (t70) REVERT: 0E 82 ILE cc_start: 0.9082 (OUTLIER) cc_final: 0.8771 (tp) REVERT: 0E 212 THR cc_start: 0.8746 (m) cc_final: 0.8437 (p) REVERT: 0E 281 ILE cc_start: 0.9190 (mt) cc_final: 0.8012 (mt) REVERT: 0E 285 MET cc_start: 0.7892 (mmm) cc_final: 0.7366 (mmm) REVERT: 0F 52 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7305 (mt-10) REVERT: 0F 57 ARG cc_start: 0.8586 (mmm-85) cc_final: 0.8347 (mmm-85) REVERT: 0F 79 TRP cc_start: 0.8318 (t60) cc_final: 0.8103 (t60) REVERT: 0F 82 ILE cc_start: 0.9210 (OUTLIER) cc_final: 0.8855 (tp) REVERT: 0F 95 LEU cc_start: 0.8920 (tp) cc_final: 0.8707 (tp) REVERT: 0F 136 THR cc_start: 0.8828 (OUTLIER) cc_final: 0.7985 (t) REVERT: 0F 159 THR cc_start: 0.7828 (OUTLIER) cc_final: 0.5607 (p) REVERT: 0F 243 GLN cc_start: 0.8591 (mt0) cc_final: 0.8292 (mm-40) REVERT: 0F 276 ARG cc_start: 0.7691 (mmt90) cc_final: 0.7216 (mmt90) REVERT: 0F 281 ILE cc_start: 0.9195 (mt) cc_final: 0.8200 (mt) REVERT: 0F 282 PHE cc_start: 0.8511 (m-10) cc_final: 0.8069 (m-10) REVERT: 0F 285 MET cc_start: 0.7725 (mmm) cc_final: 0.6908 (mmm) REVERT: 0G 9 ARG cc_start: 0.8491 (ptm-80) cc_final: 0.8189 (ptm160) REVERT: 0G 50 ILE cc_start: 0.9199 (tp) cc_final: 0.8837 (tp) REVERT: 0G 54 HIS cc_start: 0.7672 (m170) cc_final: 0.7207 (m170) REVERT: 0G 57 ARG cc_start: 0.8629 (mmm-85) cc_final: 0.7795 (mmm-85) REVERT: 0G 281 ILE cc_start: 0.9326 (mt) cc_final: 0.8689 (mt) REVERT: 0H 7 GLN cc_start: 0.9310 (mm110) cc_final: 0.9059 (mm-40) REVERT: 0H 15 TRP cc_start: 0.7320 (m-10) cc_final: 0.6903 (m-10) REVERT: 0H 57 ARG cc_start: 0.8581 (mmm-85) cc_final: 0.8024 (mmm160) REVERT: 0H 61 MET cc_start: 0.6817 (mmm) cc_final: 0.6143 (mmm) REVERT: 0H 81 MET cc_start: 0.9164 (ttm) cc_final: 0.8897 (ttp) REVERT: 0H 192 GLN cc_start: 0.3746 (OUTLIER) cc_final: 0.3544 (tm-30) REVERT: 0H 249 ASP cc_start: 0.8143 (p0) cc_final: 0.7754 (p0) REVERT: 0H 268 MET cc_start: 0.7011 (mmp) cc_final: 0.6489 (mmp) REVERT: 0H 281 ILE cc_start: 0.9327 (mt) cc_final: 0.8995 (mt) REVERT: 0H 285 MET cc_start: 0.7774 (mmm) cc_final: 0.7292 (mmm) REVERT: 0I 9 ARG cc_start: 0.8824 (mtm110) cc_final: 0.8499 (ttp-110) REVERT: 0I 26 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7749 (tm-30) REVERT: 0I 61 MET cc_start: 0.6623 (tmm) cc_final: 0.6239 (tmm) REVERT: 0I 79 TRP cc_start: 0.8357 (t60) cc_final: 0.7873 (t60) REVERT: 0I 115 ASP cc_start: 0.8019 (m-30) cc_final: 0.7795 (t0) REVERT: 0I 192 GLN cc_start: 0.4209 (OUTLIER) cc_final: 0.3049 (tm-30) REVERT: 0I 212 THR cc_start: 0.8484 (m) cc_final: 0.8201 (p) REVERT: 0I 281 ILE cc_start: 0.9308 (mt) cc_final: 0.8725 (mt) REVERT: 0I 285 MET cc_start: 0.8203 (mmm) cc_final: 0.7767 (mmm) REVERT: 0I 286 GLN cc_start: 0.8657 (mm-40) cc_final: 0.8379 (mm-40) REVERT: 0J 9 ARG cc_start: 0.8751 (mtm110) cc_final: 0.6921 (ttp-110) REVERT: 0J 35 LEU cc_start: 0.9241 (tp) cc_final: 0.8639 (tp) REVERT: 0J 36 PHE cc_start: 0.8477 (m-10) cc_final: 0.8122 (m-10) REVERT: 0J 52 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7502 (mt-10) REVERT: 0J 53 THR cc_start: 0.8803 (OUTLIER) cc_final: 0.8515 (p) REVERT: 0J 55 PHE cc_start: 0.8517 (t80) cc_final: 0.8169 (t80) REVERT: 0J 61 MET cc_start: 0.6550 (mmm) cc_final: 0.5498 (mmm) REVERT: 0J 79 TRP cc_start: 0.8458 (t60) cc_final: 0.7926 (t60) REVERT: 0J 83 ASN cc_start: 0.8524 (m-40) cc_final: 0.8051 (m-40) REVERT: 0J 95 LEU cc_start: 0.8882 (tp) cc_final: 0.8588 (tp) REVERT: 0J 115 ASP cc_start: 0.7920 (OUTLIER) cc_final: 0.7646 (t0) REVERT: 0J 159 THR cc_start: 0.7317 (OUTLIER) cc_final: 0.5042 (p) REVERT: 0J 281 ILE cc_start: 0.9201 (mt) cc_final: 0.8307 (mt) REVERT: 0J 285 MET cc_start: 0.8371 (mmm) cc_final: 0.8017 (mmm) REVERT: 0K 9 ARG cc_start: 0.7985 (ttp80) cc_final: 0.7704 (ptm-80) REVERT: 0K 13 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8151 (mt-10) REVERT: 0K 35 LEU cc_start: 0.9245 (tp) cc_final: 0.8855 (tp) REVERT: 0K 57 ARG cc_start: 0.8505 (mmm-85) cc_final: 0.8228 (mmm-85) REVERT: 0K 79 TRP cc_start: 0.8306 (t60) cc_final: 0.8059 (t60) REVERT: 0K 87 PHE cc_start: 0.7819 (m-10) cc_final: 0.7549 (m-10) REVERT: 0K 94 GLU cc_start: 0.7731 (mm-30) cc_final: 0.7496 (mm-30) REVERT: 0K 192 GLN cc_start: 0.4551 (OUTLIER) cc_final: 0.3969 (pp30) REVERT: 0K 212 THR cc_start: 0.8500 (m) cc_final: 0.8289 (p) REVERT: 0K 280 ARG cc_start: 0.8593 (ttt180) cc_final: 0.8308 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9278 (mt) cc_final: 0.9069 (mt) REVERT: 0L 7 GLN cc_start: 0.8800 (mm-40) cc_final: 0.8241 (mm-40) REVERT: 0L 78 THR cc_start: 0.8527 (OUTLIER) cc_final: 0.8267 (m) REVERT: 0L 159 THR cc_start: 0.7810 (OUTLIER) cc_final: 0.5824 (p) REVERT: 0L 212 THR cc_start: 0.8718 (m) cc_final: 0.8464 (p) REVERT: 0L 281 ILE cc_start: 0.9200 (mt) cc_final: 0.8091 (mt) REVERT: 0L 285 MET cc_start: 0.7972 (mmm) cc_final: 0.7330 (mmm) REVERT: B 16 MET cc_start: 0.6061 (mmm) cc_final: 0.5814 (mmm) REVERT: B 17 MET cc_start: 0.5274 (OUTLIER) cc_final: 0.5072 (tmm) REVERT: C 41 LYS cc_start: 0.9020 (mttm) cc_final: 0.8696 (mmtp) REVERT: D 38 LYS cc_start: 0.8728 (mmmm) cc_final: 0.8509 (mmmt) REVERT: F 60 TRP cc_start: 0.7993 (t60) cc_final: 0.7044 (t60) REVERT: H 16 MET cc_start: 0.6218 (mmm) cc_final: 0.5573 (mmm) REVERT: H 17 MET cc_start: 0.6649 (ttm) cc_final: 0.6070 (tmm) REVERT: I 54 ASN cc_start: 0.8443 (OUTLIER) cc_final: 0.8162 (t0) REVERT: I 60 TRP cc_start: 0.7893 (OUTLIER) cc_final: 0.7394 (t60) REVERT: J 36 LEU cc_start: 0.8849 (mt) cc_final: 0.8520 (mm) REVERT: J 40 ASN cc_start: 0.8625 (m-40) cc_final: 0.8321 (m-40) REVERT: J 45 TYR cc_start: 0.8461 (m-80) cc_final: 0.8117 (m-10) REVERT: J 48 GLU cc_start: 0.8753 (pp20) cc_final: 0.8510 (pp20) REVERT: K 16 MET cc_start: 0.6540 (mmm) cc_final: 0.6254 (mmm) REVERT: K 17 MET cc_start: 0.6766 (ttm) cc_final: 0.6385 (tmm) REVERT: K 39 MET cc_start: 0.8975 (ptm) cc_final: 0.8769 (ptm) REVERT: L 47 ASN cc_start: 0.8777 (m110) cc_final: 0.8485 (m-40) REVERT: M 36 LEU cc_start: 0.9236 (mm) cc_final: 0.8679 (mt) REVERT: M 38 LYS cc_start: 0.8810 (mttt) cc_final: 0.8531 (mmmt) REVERT: M 40 ASN cc_start: 0.8862 (m-40) cc_final: 0.7955 (m-40) REVERT: M 44 HIS cc_start: 0.9008 (t70) cc_final: 0.8708 (m90) REVERT: M 45 TYR cc_start: 0.8474 (m-10) cc_final: 0.8099 (m-10) REVERT: M 60 TRP cc_start: 0.7296 (OUTLIER) cc_final: 0.6857 (t60) REVERT: N 39 MET cc_start: 0.8861 (ptm) cc_final: 0.8557 (ptm) REVERT: O 39 MET cc_start: 0.8958 (mtp) cc_final: 0.8733 (mtp) REVERT: O 56 LEU cc_start: 0.7114 (mm) cc_final: 0.6783 (mt) REVERT: O 60 TRP cc_start: 0.7889 (t60) cc_final: 0.7416 (t60) REVERT: P 36 LEU cc_start: 0.9270 (mm) cc_final: 0.8923 (mt) REVERT: Q 16 MET cc_start: 0.6760 (mmm) cc_final: 0.6293 (mmm) REVERT: Q 17 MET cc_start: 0.6394 (ttm) cc_final: 0.6056 (tmm) REVERT: Q 39 MET cc_start: 0.8677 (ptm) cc_final: 0.8285 (ptm) REVERT: R 39 MET cc_start: 0.8734 (mtp) cc_final: 0.8518 (mtp) REVERT: R 40 ASN cc_start: 0.8565 (m-40) cc_final: 0.8165 (m-40) REVERT: R 60 TRP cc_start: 0.8143 (t60) cc_final: 0.7701 (t60) REVERT: T 16 MET cc_start: 0.6574 (mmm) cc_final: 0.6026 (mmm) REVERT: U 60 TRP cc_start: 0.8295 (t60) cc_final: 0.7844 (t60) REVERT: U 61 ASN cc_start: 0.7758 (m110) cc_final: 0.7491 (m110) REVERT: V 36 LEU cc_start: 0.9059 (mt) cc_final: 0.8814 (mt) REVERT: X 38 LYS cc_start: 0.9258 (tptt) cc_final: 0.8864 (tmmt) REVERT: X 39 MET cc_start: 0.8824 (mtp) cc_final: 0.8469 (mtp) REVERT: X 41 LYS cc_start: 0.9188 (mtpt) cc_final: 0.8891 (mmmm) REVERT: Y 44 HIS cc_start: 0.8902 (t70) cc_final: 0.8599 (t-90) REVERT: Z 38 LYS cc_start: 0.9326 (tttp) cc_final: 0.9112 (tptt) REVERT: a 38 LYS cc_start: 0.9171 (tptt) cc_final: 0.8965 (tmmt) REVERT: d 56 LEU cc_start: 0.7082 (mm) cc_final: 0.6785 (mm) REVERT: e 36 LEU cc_start: 0.9240 (OUTLIER) cc_final: 0.8639 (mt) REVERT: e 38 LYS cc_start: 0.8876 (mttt) cc_final: 0.8579 (mmmt) REVERT: e 40 ASN cc_start: 0.8856 (m-40) cc_final: 0.8535 (m-40) REVERT: e 44 HIS cc_start: 0.8984 (t-90) cc_final: 0.8604 (t-90) REVERT: f 16 MET cc_start: 0.5798 (mmm) cc_final: 0.5148 (mmm) REVERT: f 39 MET cc_start: 0.9050 (ptm) cc_final: 0.8807 (ptt) REVERT: f 47 ASN cc_start: 0.9034 (m-40) cc_final: 0.8788 (m110) REVERT: g 56 LEU cc_start: 0.7332 (mm) cc_final: 0.6946 (tt) REVERT: h 36 LEU cc_start: 0.9151 (mt) cc_final: 0.8871 (mm) REVERT: h 40 ASN cc_start: 0.8646 (m-40) cc_final: 0.8262 (m-40) REVERT: j 60 TRP cc_start: 0.7924 (t60) cc_final: 0.7642 (t60) outliers start: 443 outliers final: 293 residues processed: 3598 average time/residue: 0.6866 time to fit residues: 4119.9636 Evaluate side-chains 3658 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 3326 time to evaluate : 6.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 72 SER Chi-restraints excluded: chain 0a residue 73 TYR Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 176 ASN Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 275 ASN Chi-restraints excluded: chain 0c residue 26 HIS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 117 MET Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0d residue 26 HIS Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 108 ASN Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0e residue 21 ASN Chi-restraints excluded: chain 0e residue 26 HIS Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 51 SER Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 157 THR Chi-restraints excluded: chain 0e residue 164 ASN Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0f residue 26 HIS Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 176 ASN Chi-restraints excluded: chain 0f residue 197 GLU Chi-restraints excluded: chain 0f residue 202 ASP Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0g residue 11 SER Chi-restraints excluded: chain 0g residue 21 ASN Chi-restraints excluded: chain 0g residue 26 HIS Chi-restraints excluded: chain 0g residue 32 GLN Chi-restraints excluded: chain 0g residue 67 LYS Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 72 SER Chi-restraints excluded: chain 0g residue 92 VAL Chi-restraints excluded: chain 0g residue 102 LYS Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0h residue 26 HIS Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 92 VAL Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 145 LYS Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 171 LEU Chi-restraints excluded: chain 0h residue 202 ASP Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 275 ASN Chi-restraints excluded: chain 0i residue 26 HIS Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 189 GLU Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0i residue 214 LYS Chi-restraints excluded: chain 0j residue 92 VAL Chi-restraints excluded: chain 0j residue 117 MET Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 265 CYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0k residue 26 HIS Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 66 TYR Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 157 THR Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 197 GLU Chi-restraints excluded: chain 0k residue 275 ASN Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 137 PHE Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 275 ASN Chi-restraints excluded: chain 0A residue 6 MET Chi-restraints excluded: chain 0A residue 24 THR Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 56 ILE Chi-restraints excluded: chain 0A residue 90 LEU Chi-restraints excluded: chain 0A residue 102 GLU Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 204 THR Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 247 VAL Chi-restraints excluded: chain 0A residue 279 GLN Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 193 ILE Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0C residue 9 ARG Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 90 LEU Chi-restraints excluded: chain 0C residue 93 SER Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 166 ASP Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 193 ILE Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0C residue 271 ARG Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 75 HIS Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0D residue 278 GLU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 53 THR Chi-restraints excluded: chain 0E residue 74 PHE Chi-restraints excluded: chain 0E residue 82 ILE Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 204 THR Chi-restraints excluded: chain 0E residue 216 THR Chi-restraints excluded: chain 0E residue 292 VAL Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 136 THR Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 204 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 43 PHE Chi-restraints excluded: chain 0G residue 78 THR Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 101 LEU Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 193 ILE Chi-restraints excluded: chain 0G residue 204 THR Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 204 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 43 PHE Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 80 LEU Chi-restraints excluded: chain 0I residue 82 ILE Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 105 ARG Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 193 ILE Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 53 THR Chi-restraints excluded: chain 0J residue 104 THR Chi-restraints excluded: chain 0J residue 106 VAL Chi-restraints excluded: chain 0J residue 115 ASP Chi-restraints excluded: chain 0J residue 120 ASP Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 120 ASP Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 193 ILE Chi-restraints excluded: chain 0K residue 204 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 78 THR Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 116 THR Chi-restraints excluded: chain 0L residue 159 THR Chi-restraints excluded: chain 0L residue 192 GLN Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 204 THR Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 288 LEU Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain B residue 17 MET Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 54 ASN Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 54 ASN Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 53 THR Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 53 THR Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 57 ILE Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 54 ASN Chi-restraints excluded: chain S residue 64 MET Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 53 THR Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 64 MET Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 705 optimal weight: 0.1980 chunk 480 optimal weight: 3.9990 chunk 12 optimal weight: 5.9990 chunk 630 optimal weight: 0.7980 chunk 349 optimal weight: 4.9990 chunk 722 optimal weight: 6.9990 chunk 585 optimal weight: 3.9990 chunk 1 optimal weight: 4.9990 chunk 432 optimal weight: 1.9990 chunk 760 optimal weight: 0.7980 chunk 213 optimal weight: 3.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 58 HIS ** 0b 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 32 GLN ** 0c 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 211 ASN 0h 16 GLN 0h 59 GLN 0i 37 GLN ** 0i 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 59 GLN ** 0j 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 151 ASN ** 0k 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0A 17 GLN ** 0B 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0B 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 192 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0E 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 58 ASN ** 0G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 279 GLN ** 0H 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 237 ASN ** 0H 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN 0I 237 ASN 0I 261 GLN 0K 75 HIS ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN ** 0L 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 54 ASN ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 ASN ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 ASN Y 61 ASN b 54 ASN e 54 ASN e 61 ASN f 40 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7385 moved from start: 0.5207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.085 72960 Z= 0.367 Angle : 0.746 11.603 98640 Z= 0.400 Chirality : 0.045 0.218 10824 Planarity : 0.004 0.097 12816 Dihedral : 5.834 31.880 9594 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 24.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.43 % Favored : 90.57 % Rotamer: Outliers : 6.82 % Allowed : 20.38 % Favored : 72.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.21 (0.09), residues: 8736 helix: -0.00 (0.08), residues: 3924 sheet: -3.63 (0.10), residues: 1752 loop : -1.84 (0.12), residues: 3060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP0G 79 HIS 0.038 0.002 HIS0D 75 PHE 0.035 0.002 PHE0A 59 TYR 0.033 0.002 TYR0a 66 ARG 0.009 0.001 ARG0a 281 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3927 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 527 poor density : 3400 time to evaluate : 6.372 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 23 TRP cc_start: 0.8435 (m100) cc_final: 0.7284 (m100) REVERT: 0a 27 TYR cc_start: 0.8658 (m-80) cc_final: 0.7423 (m-80) REVERT: 0a 59 GLN cc_start: 0.8613 (mt0) cc_final: 0.8218 (mt0) REVERT: 0a 102 LYS cc_start: 0.8695 (tppt) cc_final: 0.8151 (pttp) REVERT: 0a 112 MET cc_start: 0.6857 (pmm) cc_final: 0.5527 (pmm) REVERT: 0a 137 PHE cc_start: 0.8745 (m-10) cc_final: 0.8535 (m-10) REVERT: 0a 143 GLU cc_start: 0.9021 (tp30) cc_final: 0.8463 (tp30) REVERT: 0a 147 ILE cc_start: 0.9244 (mt) cc_final: 0.8879 (mt) REVERT: 0a 188 HIS cc_start: 0.7828 (t-90) cc_final: 0.7381 (t-90) REVERT: 0a 189 GLU cc_start: 0.8685 (mt-10) cc_final: 0.8267 (mm-30) REVERT: 0a 215 ASN cc_start: 0.8911 (m-40) cc_final: 0.8311 (t0) REVERT: 0a 222 MET cc_start: 0.8354 (mmp) cc_final: 0.6886 (mtm) REVERT: 0a 260 SER cc_start: 0.8449 (OUTLIER) cc_final: 0.8107 (t) REVERT: 0a 266 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8804 (mm-30) REVERT: 0a 267 LYS cc_start: 0.8291 (mttm) cc_final: 0.7368 (ptmt) REVERT: 0a 271 LEU cc_start: 0.8371 (mt) cc_final: 0.8144 (mt) REVERT: 0b 59 GLN cc_start: 0.8260 (mt0) cc_final: 0.7951 (mt0) REVERT: 0b 137 PHE cc_start: 0.8765 (m-80) cc_final: 0.8381 (m-10) REVERT: 0b 141 LEU cc_start: 0.9178 (mt) cc_final: 0.8825 (mt) REVERT: 0b 181 ASN cc_start: 0.7887 (m-40) cc_final: 0.7247 (m-40) REVERT: 0b 215 ASN cc_start: 0.8982 (m-40) cc_final: 0.8178 (t0) REVERT: 0b 222 MET cc_start: 0.8504 (mmp) cc_final: 0.7047 (mtm) REVERT: 0b 229 ASN cc_start: 0.6968 (t0) cc_final: 0.6587 (p0) REVERT: 0b 260 SER cc_start: 0.8415 (m) cc_final: 0.7859 (t) REVERT: 0c 23 TRP cc_start: 0.8636 (m100) cc_final: 0.8014 (m100) REVERT: 0c 27 TYR cc_start: 0.8800 (m-80) cc_final: 0.7853 (m-80) REVERT: 0c 59 GLN cc_start: 0.8675 (mt0) cc_final: 0.8206 (mt0) REVERT: 0c 102 LYS cc_start: 0.8503 (tppt) cc_final: 0.8141 (ttpt) REVERT: 0c 106 LEU cc_start: 0.7913 (OUTLIER) cc_final: 0.7562 (mm) REVERT: 0c 137 PHE cc_start: 0.8701 (m-80) cc_final: 0.8208 (m-10) REVERT: 0c 143 GLU cc_start: 0.9111 (tp30) cc_final: 0.8479 (tp30) REVERT: 0c 146 GLU cc_start: 0.8516 (mt-10) cc_final: 0.8245 (tt0) REVERT: 0c 147 ILE cc_start: 0.9183 (mt) cc_final: 0.8560 (mt) REVERT: 0c 176 ASN cc_start: 0.9009 (t0) cc_final: 0.8673 (t0) REVERT: 0c 188 HIS cc_start: 0.7944 (t-90) cc_final: 0.7636 (t-90) REVERT: 0c 215 ASN cc_start: 0.8756 (m-40) cc_final: 0.8065 (t0) REVERT: 0c 229 ASN cc_start: 0.7336 (t0) cc_final: 0.6412 (p0) REVERT: 0c 266 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8655 (mm-30) REVERT: 0c 267 LYS cc_start: 0.8381 (mttm) cc_final: 0.8023 (mmtt) REVERT: 0d 18 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8529 (mm-40) REVERT: 0d 27 TYR cc_start: 0.9164 (m-80) cc_final: 0.8642 (m-80) REVERT: 0d 32 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.8514 (mt0) REVERT: 0d 105 LYS cc_start: 0.8693 (tppt) cc_final: 0.7972 (pttp) REVERT: 0d 106 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7059 (mm) REVERT: 0d 137 PHE cc_start: 0.8679 (m-80) cc_final: 0.8237 (m-80) REVERT: 0d 143 GLU cc_start: 0.9060 (tp30) cc_final: 0.8212 (tp30) REVERT: 0d 146 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8337 (mt-10) REVERT: 0d 147 ILE cc_start: 0.9295 (mt) cc_final: 0.8732 (mt) REVERT: 0d 166 ASN cc_start: 0.8730 (m-40) cc_final: 0.8482 (m-40) REVERT: 0d 176 ASN cc_start: 0.8528 (t0) cc_final: 0.8326 (t0) REVERT: 0d 214 LYS cc_start: 0.9685 (tptt) cc_final: 0.9322 (tptt) REVERT: 0d 215 ASN cc_start: 0.8875 (m-40) cc_final: 0.8174 (t0) REVERT: 0d 222 MET cc_start: 0.8627 (mmp) cc_final: 0.7132 (mtm) REVERT: 0d 266 GLU cc_start: 0.9060 (mm-30) cc_final: 0.8799 (mm-30) REVERT: 0d 267 LYS cc_start: 0.8013 (mmtt) cc_final: 0.7361 (mmtt) REVERT: 0e 14 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8891 (mm-30) REVERT: 0e 27 TYR cc_start: 0.8993 (m-80) cc_final: 0.8439 (m-80) REVERT: 0e 28 LEU cc_start: 0.9601 (tp) cc_final: 0.9176 (tp) REVERT: 0e 32 GLN cc_start: 0.8853 (OUTLIER) cc_final: 0.8548 (mp10) REVERT: 0e 59 GLN cc_start: 0.8266 (mt0) cc_final: 0.7803 (mt0) REVERT: 0e 126 MET cc_start: 0.8797 (tpt) cc_final: 0.8284 (tpt) REVERT: 0e 143 GLU cc_start: 0.9088 (tp30) cc_final: 0.8252 (tp30) REVERT: 0e 147 ILE cc_start: 0.9213 (mt) cc_final: 0.8543 (mt) REVERT: 0e 215 ASN cc_start: 0.9034 (m-40) cc_final: 0.8434 (t0) REVERT: 0e 222 MET cc_start: 0.8315 (mmp) cc_final: 0.6949 (mtm) REVERT: 0f 13 ASN cc_start: 0.7995 (t0) cc_final: 0.7225 (t0) REVERT: 0f 27 TYR cc_start: 0.8958 (m-80) cc_final: 0.8540 (m-80) REVERT: 0f 32 GLN cc_start: 0.8924 (OUTLIER) cc_final: 0.8588 (mp10) REVERT: 0f 59 GLN cc_start: 0.8320 (mt0) cc_final: 0.7886 (mt0) REVERT: 0f 66 TYR cc_start: 0.7795 (t80) cc_final: 0.7402 (t80) REVERT: 0f 93 PHE cc_start: 0.7438 (t80) cc_final: 0.7229 (t80) REVERT: 0f 112 MET cc_start: 0.6132 (pmm) cc_final: 0.5849 (pmm) REVERT: 0f 143 GLU cc_start: 0.8747 (tp30) cc_final: 0.8191 (tp30) REVERT: 0f 147 ILE cc_start: 0.9186 (mt) cc_final: 0.8599 (mt) REVERT: 0f 173 GLN cc_start: 0.9068 (tp40) cc_final: 0.8789 (mm-40) REVERT: 0f 215 ASN cc_start: 0.8799 (m-40) cc_final: 0.8170 (t0) REVERT: 0f 222 MET cc_start: 0.8476 (mmp) cc_final: 0.6881 (mtm) REVERT: 0f 266 GLU cc_start: 0.8854 (mm-30) cc_final: 0.8649 (mm-30) REVERT: 0g 17 ARG cc_start: 0.9163 (tmm-80) cc_final: 0.8406 (tmm-80) REVERT: 0g 18 GLN cc_start: 0.9236 (mt0) cc_final: 0.8748 (mm-40) REVERT: 0g 20 ARG cc_start: 0.8505 (ttt-90) cc_final: 0.8213 (mtp-110) REVERT: 0g 39 PHE cc_start: 0.7177 (m-10) cc_final: 0.6808 (m-10) REVERT: 0g 42 GLU cc_start: 0.7952 (mt-10) cc_final: 0.7420 (mt-10) REVERT: 0g 59 GLN cc_start: 0.8566 (mt0) cc_final: 0.8015 (mt0) REVERT: 0g 73 TYR cc_start: 0.7523 (m-10) cc_final: 0.7227 (m-10) REVERT: 0g 105 LYS cc_start: 0.8891 (tppt) cc_final: 0.8507 (ttpt) REVERT: 0g 107 TYR cc_start: 0.6821 (t80) cc_final: 0.6586 (t80) REVERT: 0g 143 GLU cc_start: 0.9116 (tp30) cc_final: 0.8388 (tp30) REVERT: 0g 146 GLU cc_start: 0.8417 (mt-10) cc_final: 0.7696 (tt0) REVERT: 0g 166 ASN cc_start: 0.8979 (m-40) cc_final: 0.8772 (m-40) REVERT: 0g 209 LYS cc_start: 0.9147 (mptt) cc_final: 0.8729 (mptt) REVERT: 0g 214 LYS cc_start: 0.9717 (tttt) cc_final: 0.9316 (tptt) REVERT: 0g 215 ASN cc_start: 0.8877 (m-40) cc_final: 0.8227 (t0) REVERT: 0g 222 MET cc_start: 0.8673 (mmp) cc_final: 0.7129 (mtm) REVERT: 0g 266 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8712 (mm-30) REVERT: 0g 267 LYS cc_start: 0.8418 (mttm) cc_final: 0.7735 (ptmt) REVERT: 0h 20 ARG cc_start: 0.8673 (mtp180) cc_final: 0.7981 (mtm-85) REVERT: 0h 36 TYR cc_start: 0.7413 (m-10) cc_final: 0.7188 (m-10) REVERT: 0h 59 GLN cc_start: 0.8446 (mt0) cc_final: 0.7905 (mt0) REVERT: 0h 66 TYR cc_start: 0.7271 (t80) cc_final: 0.6369 (t80) REVERT: 0h 126 MET cc_start: 0.8746 (tpt) cc_final: 0.8442 (tpt) REVERT: 0h 137 PHE cc_start: 0.8801 (m-10) cc_final: 0.8250 (m-10) REVERT: 0h 143 GLU cc_start: 0.8877 (tp30) cc_final: 0.8415 (tp30) REVERT: 0h 144 LEU cc_start: 0.9572 (mp) cc_final: 0.9224 (mm) REVERT: 0h 146 GLU cc_start: 0.8487 (mt-10) cc_final: 0.8199 (mt-10) REVERT: 0h 147 ILE cc_start: 0.9240 (mt) cc_final: 0.8493 (mt) REVERT: 0h 149 SER cc_start: 0.9020 (t) cc_final: 0.8708 (p) REVERT: 0h 176 ASN cc_start: 0.8784 (t0) cc_final: 0.8571 (t0) REVERT: 0h 179 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7850 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7921 (m-40) cc_final: 0.7306 (m-40) REVERT: 0h 209 LYS cc_start: 0.9229 (mptt) cc_final: 0.8841 (mptt) REVERT: 0h 215 ASN cc_start: 0.8920 (m-40) cc_final: 0.8079 (t0) REVERT: 0h 222 MET cc_start: 0.8600 (mmp) cc_final: 0.7131 (mtp) REVERT: 0i 14 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8637 (mm-30) REVERT: 0i 59 GLN cc_start: 0.8542 (mt0) cc_final: 0.8097 (mt0) REVERT: 0i 105 LYS cc_start: 0.8963 (tppt) cc_final: 0.8215 (pttt) REVERT: 0i 117 MET cc_start: 0.6793 (OUTLIER) cc_final: 0.6366 (ttp) REVERT: 0i 143 GLU cc_start: 0.8846 (tp30) cc_final: 0.8387 (tp30) REVERT: 0i 147 ILE cc_start: 0.9423 (mt) cc_final: 0.9200 (mt) REVERT: 0i 162 ARG cc_start: 0.8861 (ttm110) cc_final: 0.8539 (tpp80) REVERT: 0i 176 ASN cc_start: 0.8816 (t0) cc_final: 0.8525 (t0) REVERT: 0i 213 GLN cc_start: 0.9304 (tp40) cc_final: 0.8608 (tp40) REVERT: 0i 248 GLU cc_start: 0.7773 (tp30) cc_final: 0.7292 (tp30) REVERT: 0i 257 PHE cc_start: 0.7938 (m-80) cc_final: 0.7298 (m-80) REVERT: 0i 260 SER cc_start: 0.8331 (m) cc_final: 0.7513 (t) REVERT: 0i 261 ARG cc_start: 0.7780 (mmt-90) cc_final: 0.7529 (mmt-90) REVERT: 0i 266 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8773 (mm-30) REVERT: 0j 14 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8424 (mm-30) REVERT: 0j 17 ARG cc_start: 0.8887 (tmm-80) cc_final: 0.8166 (tmm-80) REVERT: 0j 59 GLN cc_start: 0.8457 (mt0) cc_final: 0.8051 (mt0) REVERT: 0j 105 LYS cc_start: 0.8837 (tppt) cc_final: 0.8507 (tttt) REVERT: 0j 126 MET cc_start: 0.8654 (tpt) cc_final: 0.8330 (tpt) REVERT: 0j 143 GLU cc_start: 0.8943 (tp30) cc_final: 0.8252 (tp30) REVERT: 0j 144 LEU cc_start: 0.9591 (mp) cc_final: 0.9201 (mm) REVERT: 0j 147 ILE cc_start: 0.9239 (mt) cc_final: 0.8563 (mt) REVERT: 0j 166 ASN cc_start: 0.8623 (m-40) cc_final: 0.8274 (m-40) REVERT: 0j 181 ASN cc_start: 0.7512 (m-40) cc_final: 0.7252 (m-40) REVERT: 0j 200 LYS cc_start: 0.8728 (OUTLIER) cc_final: 0.8526 (mmmt) REVERT: 0j 209 LYS cc_start: 0.9046 (mptt) cc_final: 0.8787 (mppt) REVERT: 0j 213 GLN cc_start: 0.9221 (tp40) cc_final: 0.8685 (tp40) REVERT: 0j 215 ASN cc_start: 0.8989 (m-40) cc_final: 0.8412 (t0) REVERT: 0j 222 MET cc_start: 0.8459 (mmp) cc_final: 0.6967 (mtm) REVERT: 0k 22 ARG cc_start: 0.8635 (mtm180) cc_final: 0.8247 (mtm180) REVERT: 0k 32 GLN cc_start: 0.8954 (OUTLIER) cc_final: 0.8707 (mp10) REVERT: 0k 54 GLU cc_start: 0.8082 (tp30) cc_final: 0.7425 (tp30) REVERT: 0k 58 HIS cc_start: 0.8433 (m90) cc_final: 0.8085 (m90) REVERT: 0k 59 GLN cc_start: 0.8408 (mt0) cc_final: 0.7956 (mt0) REVERT: 0k 107 TYR cc_start: 0.6480 (t80) cc_final: 0.5816 (t80) REVERT: 0k 117 MET cc_start: 0.7058 (OUTLIER) cc_final: 0.6725 (tmm) REVERT: 0k 126 MET cc_start: 0.8865 (tpt) cc_final: 0.8339 (tpp) REVERT: 0k 143 GLU cc_start: 0.8936 (tp30) cc_final: 0.8223 (tp30) REVERT: 0k 147 ILE cc_start: 0.9267 (mt) cc_final: 0.8866 (mt) REVERT: 0k 189 GLU cc_start: 0.8290 (mt-10) cc_final: 0.7475 (mt-10) REVERT: 0k 215 ASN cc_start: 0.8872 (m-40) cc_final: 0.8167 (t0) REVERT: 0k 219 ASN cc_start: 0.8554 (m-40) cc_final: 0.8318 (m-40) REVERT: 0k 222 MET cc_start: 0.8458 (mmp) cc_final: 0.7121 (mtm) REVERT: 0l 32 GLN cc_start: 0.8984 (OUTLIER) cc_final: 0.8761 (mp10) REVERT: 0l 102 LYS cc_start: 0.8585 (tppt) cc_final: 0.8326 (ttpt) REVERT: 0l 105 LYS cc_start: 0.8773 (tppt) cc_final: 0.8280 (pttt) REVERT: 0l 117 MET cc_start: 0.6865 (ttp) cc_final: 0.6222 (ttp) REVERT: 0l 140 GLU cc_start: 0.8277 (mm-30) cc_final: 0.8025 (mm-30) REVERT: 0l 143 GLU cc_start: 0.8913 (tp30) cc_final: 0.8419 (tp30) REVERT: 0l 147 ILE cc_start: 0.9327 (mt) cc_final: 0.8697 (mt) REVERT: 0l 181 ASN cc_start: 0.7942 (m-40) cc_final: 0.7539 (m-40) REVERT: 0l 189 GLU cc_start: 0.8270 (mt-10) cc_final: 0.7476 (mt-10) REVERT: 0l 215 ASN cc_start: 0.9007 (m-40) cc_final: 0.8126 (t0) REVERT: 0l 219 ASN cc_start: 0.7856 (m110) cc_final: 0.7576 (m-40) REVERT: 0l 222 MET cc_start: 0.8805 (mmp) cc_final: 0.7254 (mtm) REVERT: 0l 257 PHE cc_start: 0.7866 (m-80) cc_final: 0.7526 (m-80) REVERT: 0l 261 ARG cc_start: 0.8230 (mmt-90) cc_final: 0.7920 (mmt-90) REVERT: 0A 7 GLN cc_start: 0.9323 (mm-40) cc_final: 0.8678 (mm-40) REVERT: 0A 53 THR cc_start: 0.9107 (OUTLIER) cc_final: 0.8849 (p) REVERT: 0A 74 PHE cc_start: 0.8980 (t80) cc_final: 0.8162 (t80) REVERT: 0A 82 ILE cc_start: 0.9211 (tt) cc_final: 0.8968 (tp) REVERT: 0A 159 THR cc_start: 0.8346 (OUTLIER) cc_final: 0.6549 (p) REVERT: 0A 281 ILE cc_start: 0.9228 (mt) cc_final: 0.8584 (mt) REVERT: 0A 282 PHE cc_start: 0.8299 (m-10) cc_final: 0.7991 (m-10) REVERT: 0B 7 GLN cc_start: 0.9471 (mm110) cc_final: 0.9150 (mm-40) REVERT: 0B 9 ARG cc_start: 0.8323 (ttp80) cc_final: 0.7858 (ptm-80) REVERT: 0B 13 GLU cc_start: 0.8696 (mt-10) cc_final: 0.8402 (mt-10) REVERT: 0B 57 ARG cc_start: 0.8883 (mmm-85) cc_final: 0.8233 (mmm160) REVERT: 0B 61 MET cc_start: 0.6279 (mmm) cc_final: 0.5966 (mmm) REVERT: 0B 82 ILE cc_start: 0.9169 (mt) cc_final: 0.8716 (tp) REVERT: 0B 159 THR cc_start: 0.7378 (OUTLIER) cc_final: 0.5737 (p) REVERT: 0B 192 GLN cc_start: 0.5975 (OUTLIER) cc_final: 0.4937 (tm-30) REVERT: 0B 249 ASP cc_start: 0.8641 (p0) cc_final: 0.8284 (p0) REVERT: 0B 281 ILE cc_start: 0.9274 (mt) cc_final: 0.8732 (mt) REVERT: 0B 285 MET cc_start: 0.8210 (mmm) cc_final: 0.7337 (mmm) REVERT: 0C 9 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.8476 (ptm-80) REVERT: 0C 26 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7676 (tm-30) REVERT: 0C 36 PHE cc_start: 0.8346 (m-10) cc_final: 0.7777 (m-10) REVERT: 0C 50 ILE cc_start: 0.9214 (tp) cc_final: 0.8917 (tp) REVERT: 0C 53 THR cc_start: 0.8952 (OUTLIER) cc_final: 0.8659 (p) REVERT: 0C 55 PHE cc_start: 0.8361 (t80) cc_final: 0.8125 (t80) REVERT: 0C 61 MET cc_start: 0.6073 (mmm) cc_final: 0.5662 (mmm) REVERT: 0C 79 TRP cc_start: 0.8413 (t60) cc_final: 0.8191 (t60) REVERT: 0C 94 GLU cc_start: 0.7988 (mm-30) cc_final: 0.7742 (mm-30) REVERT: 0C 115 ASP cc_start: 0.8639 (m-30) cc_final: 0.8083 (t0) REVERT: 0C 159 THR cc_start: 0.7896 (OUTLIER) cc_final: 0.6165 (p) REVERT: 0C 192 GLN cc_start: 0.5610 (OUTLIER) cc_final: 0.3675 (tm-30) REVERT: 0C 286 GLN cc_start: 0.8944 (mm-40) cc_final: 0.8645 (mm-40) REVERT: 0D 9 ARG cc_start: 0.8170 (ptt90) cc_final: 0.7518 (ttp80) REVERT: 0D 13 GLU cc_start: 0.8930 (mt-10) cc_final: 0.8432 (mt-10) REVERT: 0D 14 MET cc_start: 0.9150 (tmm) cc_final: 0.8556 (tmm) REVERT: 0D 61 MET cc_start: 0.6322 (mmm) cc_final: 0.5321 (mmm) REVERT: 0D 74 PHE cc_start: 0.8574 (t80) cc_final: 0.8364 (t80) REVERT: 0D 79 TRP cc_start: 0.8423 (t60) cc_final: 0.7892 (t60) REVERT: 0D 94 GLU cc_start: 0.7790 (mm-30) cc_final: 0.7350 (mm-30) REVERT: 0D 139 LYS cc_start: 0.7785 (mmtt) cc_final: 0.6862 (mmtt) REVERT: 0D 159 THR cc_start: 0.7983 (OUTLIER) cc_final: 0.6448 (p) REVERT: 0D 281 ILE cc_start: 0.9290 (mt) cc_final: 0.8766 (mt) REVERT: 0D 285 MET cc_start: 0.8374 (mmm) cc_final: 0.7921 (mmm) REVERT: 0E 9 ARG cc_start: 0.8163 (mtm110) cc_final: 0.7115 (ptm-80) REVERT: 0E 35 LEU cc_start: 0.9117 (tp) cc_final: 0.8809 (tp) REVERT: 0E 36 PHE cc_start: 0.8361 (m-10) cc_final: 0.8103 (m-10) REVERT: 0E 52 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.5978 (mt-10) REVERT: 0E 53 THR cc_start: 0.8970 (OUTLIER) cc_final: 0.8718 (p) REVERT: 0E 57 ARG cc_start: 0.8582 (mmm-85) cc_final: 0.7852 (tpp80) REVERT: 0E 60 TYR cc_start: 0.7743 (t80) cc_final: 0.6341 (t80) REVERT: 0E 212 THR cc_start: 0.8771 (m) cc_final: 0.8466 (p) REVERT: 0E 281 ILE cc_start: 0.9359 (mt) cc_final: 0.8603 (mt) REVERT: 0E 285 MET cc_start: 0.7915 (mmm) cc_final: 0.7693 (mmm) REVERT: 0F 60 TYR cc_start: 0.8053 (t80) cc_final: 0.7725 (t80) REVERT: 0F 82 ILE cc_start: 0.9290 (OUTLIER) cc_final: 0.8914 (tp) REVERT: 0F 139 LYS cc_start: 0.7311 (mmtt) cc_final: 0.6801 (mmtt) REVERT: 0F 159 THR cc_start: 0.8190 (OUTLIER) cc_final: 0.6219 (p) REVERT: 0F 281 ILE cc_start: 0.9264 (mt) cc_final: 0.7811 (mt) REVERT: 0F 285 MET cc_start: 0.8193 (mmm) cc_final: 0.7434 (mmm) REVERT: 0G 22 LEU cc_start: 0.7444 (mt) cc_final: 0.7132 (mt) REVERT: 0G 52 GLU cc_start: 0.8513 (mt-10) cc_final: 0.7885 (tt0) REVERT: 0G 81 MET cc_start: 0.9136 (ttm) cc_final: 0.8889 (ttp) REVERT: 0G 94 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7952 (mm-30) REVERT: 0G 95 LEU cc_start: 0.8906 (tp) cc_final: 0.8662 (tp) REVERT: 0G 159 THR cc_start: 0.7750 (OUTLIER) cc_final: 0.5971 (p) REVERT: 0G 279 GLN cc_start: 0.8660 (mm110) cc_final: 0.8437 (mm-40) REVERT: 0G 281 ILE cc_start: 0.9286 (mt) cc_final: 0.8960 (mt) REVERT: 0H 9 ARG cc_start: 0.8813 (ptm160) cc_final: 0.8379 (ptm160) REVERT: 0H 14 MET cc_start: 0.9043 (tmm) cc_final: 0.8378 (tmm) REVERT: 0H 57 ARG cc_start: 0.8711 (mmm-85) cc_final: 0.7920 (mmm160) REVERT: 0H 61 MET cc_start: 0.6511 (mmm) cc_final: 0.5672 (mmm) REVERT: 0H 82 ILE cc_start: 0.9215 (OUTLIER) cc_final: 0.9000 (tp) REVERT: 0H 123 ASP cc_start: 0.7772 (m-30) cc_final: 0.7480 (m-30) REVERT: 0H 139 LYS cc_start: 0.7268 (mmtm) cc_final: 0.6202 (mmtm) REVERT: 0H 159 THR cc_start: 0.7850 (OUTLIER) cc_final: 0.6120 (p) REVERT: 0H 192 GLN cc_start: 0.3802 (OUTLIER) cc_final: 0.2640 (tt0) REVERT: 0H 249 ASP cc_start: 0.8301 (p0) cc_final: 0.8071 (p0) REVERT: 0H 281 ILE cc_start: 0.9371 (mt) cc_final: 0.8950 (mt) REVERT: 0H 285 MET cc_start: 0.8186 (mmm) cc_final: 0.7835 (mmm) REVERT: 0I 14 MET cc_start: 0.8444 (tmm) cc_final: 0.8022 (tmm) REVERT: 0I 26 GLU cc_start: 0.8088 (tm-30) cc_final: 0.7699 (tm-30) REVERT: 0I 61 MET cc_start: 0.6651 (tmm) cc_final: 0.6205 (tmm) REVERT: 0I 79 TRP cc_start: 0.8515 (t60) cc_final: 0.8037 (t60) REVERT: 0I 123 ASP cc_start: 0.8049 (m-30) cc_final: 0.7774 (m-30) REVERT: 0I 159 THR cc_start: 0.7753 (OUTLIER) cc_final: 0.6085 (p) REVERT: 0I 192 GLN cc_start: 0.5270 (OUTLIER) cc_final: 0.3203 (tm-30) REVERT: 0I 212 THR cc_start: 0.8650 (m) cc_final: 0.8397 (p) REVERT: 0I 281 ILE cc_start: 0.9321 (mt) cc_final: 0.8763 (mt) REVERT: 0I 285 MET cc_start: 0.8334 (mmm) cc_final: 0.7820 (mmm) REVERT: 0J 9 ARG cc_start: 0.8948 (mtm110) cc_final: 0.7115 (ttp-110) REVERT: 0J 14 MET cc_start: 0.8790 (tmm) cc_final: 0.8521 (tmm) REVERT: 0J 35 LEU cc_start: 0.9363 (tp) cc_final: 0.9052 (tp) REVERT: 0J 53 THR cc_start: 0.8834 (OUTLIER) cc_final: 0.8444 (p) REVERT: 0J 61 MET cc_start: 0.6732 (mmm) cc_final: 0.5735 (mmm) REVERT: 0J 79 TRP cc_start: 0.8480 (t60) cc_final: 0.8009 (t60) REVERT: 0J 95 LEU cc_start: 0.8804 (tp) cc_final: 0.8530 (tp) REVERT: 0J 115 ASP cc_start: 0.8063 (m-30) cc_final: 0.7569 (t0) REVERT: 0J 123 ASP cc_start: 0.8062 (m-30) cc_final: 0.7849 (m-30) REVERT: 0J 281 ILE cc_start: 0.9111 (mt) cc_final: 0.8605 (mt) REVERT: 0J 285 MET cc_start: 0.8404 (mmm) cc_final: 0.8163 (mmm) REVERT: 0K 13 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8194 (mt-10) REVERT: 0K 35 LEU cc_start: 0.9158 (tp) cc_final: 0.8882 (tp) REVERT: 0K 36 PHE cc_start: 0.8529 (m-10) cc_final: 0.8235 (m-10) REVERT: 0K 54 HIS cc_start: 0.7847 (m170) cc_final: 0.7451 (m90) REVERT: 0K 79 TRP cc_start: 0.8474 (t60) cc_final: 0.8091 (t60) REVERT: 0K 87 PHE cc_start: 0.8022 (m-10) cc_final: 0.7722 (m-10) REVERT: 0K 94 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7532 (mm-30) REVERT: 0K 192 GLN cc_start: 0.5045 (OUTLIER) cc_final: 0.3381 (tm-30) REVERT: 0K 212 THR cc_start: 0.8626 (m) cc_final: 0.8416 (p) REVERT: 0K 272 GLU cc_start: 0.7575 (mm-30) cc_final: 0.7209 (tm-30) REVERT: 0K 280 ARG cc_start: 0.8607 (ttt180) cc_final: 0.8316 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9285 (mt) cc_final: 0.8390 (mt) REVERT: 0K 285 MET cc_start: 0.8284 (mmm) cc_final: 0.7774 (mmm) REVERT: 0K 286 GLN cc_start: 0.8743 (mm-40) cc_final: 0.8539 (mm-40) REVERT: 0L 7 GLN cc_start: 0.8726 (mm-40) cc_final: 0.7578 (mm-40) REVERT: 0L 60 TYR cc_start: 0.7592 (OUTLIER) cc_final: 0.7261 (t80) REVERT: 0L 122 ARG cc_start: 0.7910 (tpp80) cc_final: 0.7688 (tpp80) REVERT: 0L 159 THR cc_start: 0.7939 (OUTLIER) cc_final: 0.6059 (p) REVERT: 0L 278 GLU cc_start: 0.7364 (tp30) cc_final: 0.7079 (tp30) REVERT: 0L 281 ILE cc_start: 0.9177 (mt) cc_final: 0.8284 (mt) REVERT: A 64 MET cc_start: 0.5213 (ptt) cc_final: 0.4755 (ptt) REVERT: B 17 MET cc_start: 0.5174 (OUTLIER) cc_final: 0.4898 (tmm) REVERT: C 38 LYS cc_start: 0.9257 (ttpp) cc_final: 0.9043 (tmmt) REVERT: C 39 MET cc_start: 0.9085 (OUTLIER) cc_final: 0.8813 (ttp) REVERT: C 40 ASN cc_start: 0.7987 (m-40) cc_final: 0.7692 (t0) REVERT: C 41 LYS cc_start: 0.9078 (mttm) cc_final: 0.8753 (mmtp) REVERT: D 38 LYS cc_start: 0.8803 (mmmm) cc_final: 0.8600 (mmmt) REVERT: F 38 LYS cc_start: 0.9236 (tttm) cc_final: 0.8886 (tmmt) REVERT: F 60 TRP cc_start: 0.7952 (t60) cc_final: 0.7476 (t60) REVERT: G 64 MET cc_start: 0.4802 (ptt) cc_final: 0.4240 (ptt) REVERT: H 17 MET cc_start: 0.6982 (ttm) cc_final: 0.6589 (tmm) REVERT: H 46 LEU cc_start: 0.9642 (mt) cc_final: 0.9370 (mt) REVERT: K 16 MET cc_start: 0.6608 (mmm) cc_final: 0.6208 (mmm) REVERT: K 17 MET cc_start: 0.6782 (ttm) cc_final: 0.6500 (tmm) REVERT: M 36 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8712 (mp) REVERT: M 38 LYS cc_start: 0.8866 (mttt) cc_final: 0.8652 (mmmt) REVERT: M 40 ASN cc_start: 0.8813 (m-40) cc_final: 0.7841 (m-40) REVERT: M 44 HIS cc_start: 0.9018 (t70) cc_final: 0.8616 (m90) REVERT: M 45 TYR cc_start: 0.8346 (m-10) cc_final: 0.7908 (m-10) REVERT: M 48 GLU cc_start: 0.9012 (pp20) cc_final: 0.8755 (pp20) REVERT: M 60 TRP cc_start: 0.7240 (OUTLIER) cc_final: 0.6774 (t60) REVERT: O 39 MET cc_start: 0.8988 (mtp) cc_final: 0.8767 (mtp) REVERT: O 56 LEU cc_start: 0.7202 (mm) cc_final: 0.6829 (mt) REVERT: O 60 TRP cc_start: 0.7922 (t60) cc_final: 0.7420 (t60) REVERT: Q 16 MET cc_start: 0.6695 (mmm) cc_final: 0.6447 (mmm) REVERT: Q 17 MET cc_start: 0.6414 (ttm) cc_final: 0.6143 (tmm) REVERT: Q 39 MET cc_start: 0.8790 (ptm) cc_final: 0.8422 (ptm) REVERT: R 40 ASN cc_start: 0.8675 (m-40) cc_final: 0.8182 (m-40) REVERT: R 60 TRP cc_start: 0.8141 (t60) cc_final: 0.7809 (t60) REVERT: T 16 MET cc_start: 0.6472 (mmm) cc_final: 0.6118 (mmm) REVERT: U 60 TRP cc_start: 0.8203 (t60) cc_final: 0.7694 (t60) REVERT: U 61 ASN cc_start: 0.7810 (m110) cc_final: 0.7556 (m110) REVERT: V 36 LEU cc_start: 0.9039 (mt) cc_final: 0.8684 (mt) REVERT: V 64 MET cc_start: 0.3808 (ptt) cc_final: 0.3376 (ptt) REVERT: X 38 LYS cc_start: 0.9274 (tptt) cc_final: 0.8712 (ttpp) REVERT: X 39 MET cc_start: 0.8889 (mtp) cc_final: 0.8374 (mtp) REVERT: X 40 ASN cc_start: 0.8282 (OUTLIER) cc_final: 0.8035 (t0) REVERT: X 41 LYS cc_start: 0.9135 (mtpt) cc_final: 0.8921 (mmmm) REVERT: Y 44 HIS cc_start: 0.8941 (t70) cc_final: 0.8607 (t-90) REVERT: Y 61 ASN cc_start: 0.8707 (m-40) cc_final: 0.8285 (p0) REVERT: a 38 LYS cc_start: 0.9261 (tptt) cc_final: 0.9015 (ttpp) REVERT: d 41 LYS cc_start: 0.9396 (mmtp) cc_final: 0.9160 (tptt) REVERT: e 36 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8640 (mt) REVERT: e 38 LYS cc_start: 0.8955 (mttt) cc_final: 0.8699 (mmmt) REVERT: e 40 ASN cc_start: 0.8926 (m-40) cc_final: 0.8523 (m-40) REVERT: f 16 MET cc_start: 0.6115 (mmm) cc_final: 0.5777 (mmm) REVERT: f 17 MET cc_start: 0.4366 (tmm) cc_final: 0.3972 (tmm) REVERT: f 38 LYS cc_start: 0.9319 (tttp) cc_final: 0.8835 (tttp) REVERT: f 39 MET cc_start: 0.9105 (ptm) cc_final: 0.8884 (ptt) REVERT: f 47 ASN cc_start: 0.9103 (m-40) cc_final: 0.8872 (m110) REVERT: g 38 LYS cc_start: 0.9297 (tptt) cc_final: 0.8983 (ttpp) REVERT: g 56 LEU cc_start: 0.7111 (mm) cc_final: 0.6848 (tt) REVERT: h 36 LEU cc_start: 0.9179 (mt) cc_final: 0.8835 (mt) REVERT: h 40 ASN cc_start: 0.8741 (m-40) cc_final: 0.8384 (m-40) outliers start: 527 outliers final: 363 residues processed: 3599 average time/residue: 0.6917 time to fit residues: 4149.3175 Evaluate side-chains 3674 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 403 poor density : 3271 time to evaluate : 6.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 134 LEU Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 172 LYS Chi-restraints excluded: chain 0a residue 176 ASN Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 157 THR Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 172 LYS Chi-restraints excluded: chain 0b residue 189 GLU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 214 LYS Chi-restraints excluded: chain 0b residue 275 ASN Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 51 SER Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 94 ARG Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 141 LEU Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 269 ASN Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 157 THR Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 253 SER Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 51 SER Chi-restraints excluded: chain 0e residue 94 ARG Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 157 THR Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 186 PHE Chi-restraints excluded: chain 0e residue 197 GLU Chi-restraints excluded: chain 0e residue 271 LEU Chi-restraints excluded: chain 0e residue 274 LEU Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 72 SER Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 160 LEU Chi-restraints excluded: chain 0f residue 164 ASN Chi-restraints excluded: chain 0f residue 176 ASN Chi-restraints excluded: chain 0f residue 197 GLU Chi-restraints excluded: chain 0f residue 253 SER Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 284 ILE Chi-restraints excluded: chain 0g residue 11 SER Chi-restraints excluded: chain 0g residue 34 LEU Chi-restraints excluded: chain 0g residue 67 LYS Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 72 SER Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 147 ILE Chi-restraints excluded: chain 0g residue 157 THR Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 172 LYS Chi-restraints excluded: chain 0g residue 176 ASN Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 227 ILE Chi-restraints excluded: chain 0g residue 253 SER Chi-restraints excluded: chain 0g residue 260 SER Chi-restraints excluded: chain 0g residue 269 ASN Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 92 VAL Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 134 LEU Chi-restraints excluded: chain 0h residue 145 LYS Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 202 ASP Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 252 SER Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 268 ILE Chi-restraints excluded: chain 0i residue 34 LEU Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 134 LEU Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 157 THR Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 172 LYS Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 189 GLU Chi-restraints excluded: chain 0i residue 191 LEU Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0i residue 214 LYS Chi-restraints excluded: chain 0i residue 274 LEU Chi-restraints excluded: chain 0j residue 34 LEU Chi-restraints excluded: chain 0j residue 51 SER Chi-restraints excluded: chain 0j residue 92 VAL Chi-restraints excluded: chain 0j residue 117 MET Chi-restraints excluded: chain 0j residue 134 LEU Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 157 THR Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 172 LYS Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 227 ILE Chi-restraints excluded: chain 0j residue 253 SER Chi-restraints excluded: chain 0j residue 259 LYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0j residue 268 ILE Chi-restraints excluded: chain 0j residue 284 ILE Chi-restraints excluded: chain 0k residue 26 HIS Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 66 TYR Chi-restraints excluded: chain 0k residue 92 VAL Chi-restraints excluded: chain 0k residue 117 MET Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 157 THR Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 172 LYS Chi-restraints excluded: chain 0k residue 176 ASN Chi-restraints excluded: chain 0k residue 181 ASN Chi-restraints excluded: chain 0k residue 197 GLU Chi-restraints excluded: chain 0k residue 274 LEU Chi-restraints excluded: chain 0l residue 12 ILE Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 284 ILE Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 53 THR Chi-restraints excluded: chain 0A residue 56 ILE Chi-restraints excluded: chain 0A residue 90 LEU Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 119 ASN Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 204 THR Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 228 THR Chi-restraints excluded: chain 0A residue 288 LEU Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 64 ILE Chi-restraints excluded: chain 0B residue 75 HIS Chi-restraints excluded: chain 0B residue 78 THR Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 217 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0C residue 9 ARG Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 90 LEU Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 193 ILE Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0C residue 271 ARG Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 78 THR Chi-restraints excluded: chain 0D residue 81 MET Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 104 THR Chi-restraints excluded: chain 0D residue 120 ASP Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 228 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 52 GLU Chi-restraints excluded: chain 0E residue 53 THR Chi-restraints excluded: chain 0E residue 74 PHE Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 204 THR Chi-restraints excluded: chain 0E residue 216 THR Chi-restraints excluded: chain 0E residue 292 VAL Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 64 ILE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 78 THR Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 102 GLU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 204 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 78 THR Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 159 THR Chi-restraints excluded: chain 0G residue 193 ILE Chi-restraints excluded: chain 0G residue 204 THR Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0G residue 247 VAL Chi-restraints excluded: chain 0G residue 288 LEU Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 78 THR Chi-restraints excluded: chain 0H residue 82 ILE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 204 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 228 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 255 VAL Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 80 LEU Chi-restraints excluded: chain 0I residue 82 ILE Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 193 ILE Chi-restraints excluded: chain 0I residue 204 THR Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 6 MET Chi-restraints excluded: chain 0J residue 24 THR Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 53 THR Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 81 MET Chi-restraints excluded: chain 0J residue 104 THR Chi-restraints excluded: chain 0J residue 133 THR Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 167 LEU Chi-restraints excluded: chain 0J residue 168 ASN Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0K residue 10 THR Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 120 ASP Chi-restraints excluded: chain 0K residue 158 ILE Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 204 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 60 TYR Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 78 THR Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 116 THR Chi-restraints excluded: chain 0L residue 134 SER Chi-restraints excluded: chain 0L residue 159 THR Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 204 THR Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 288 LEU Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain B residue 17 MET Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 46 LEU Chi-restraints excluded: chain G residue 59 GLU Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 39 MET Chi-restraints excluded: chain J residue 54 ASN Chi-restraints excluded: chain J residue 64 MET Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 53 THR Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 56 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 39 MET Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 54 ASN Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain T residue 51 LYS Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 53 THR Chi-restraints excluded: chain X residue 40 ASN Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain c residue 53 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 59 GLU Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain f residue 59 GLU Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 43 ILE Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 64 MET Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 284 optimal weight: 9.9990 chunk 762 optimal weight: 4.9990 chunk 167 optimal weight: 0.7980 chunk 497 optimal weight: 0.8980 chunk 209 optimal weight: 3.9990 chunk 847 optimal weight: 1.9990 chunk 703 optimal weight: 4.9990 chunk 392 optimal weight: 0.7980 chunk 70 optimal weight: 2.9990 chunk 280 optimal weight: 4.9990 chunk 444 optimal weight: 0.9980 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 151 ASN 0b 37 GLN ** 0b 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 211 ASN 0c 275 ASN 0d 16 GLN 0d 32 GLN ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 32 GLN ** 0e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 32 GLN ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 176 ASN 0g 211 ASN ** 0h 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 37 GLN ** 0i 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 32 GLN ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 176 ASN 0l 32 GLN ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 151 ASN ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 219 ASN 0A 237 ASN 0A 279 GLN ** 0B 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 192 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN 0C 237 ASN ** 0C 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0D 237 ASN ** 0E 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 237 ASN ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0G 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0H 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 192 GLN ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN ** 0J 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 75 HIS ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN ** 0K 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 261 GLN ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 54 ASN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 54 ASN ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 40 ASN ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 ASN ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 40 ASN ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 54 ASN ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 54 ASN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 54 ASN e 54 ASN e 61 ASN ** g 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 ASN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7356 moved from start: 0.5521 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.099 72960 Z= 0.291 Angle : 0.729 13.533 98640 Z= 0.384 Chirality : 0.044 0.204 10824 Planarity : 0.004 0.093 12816 Dihedral : 5.709 30.122 9594 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 24.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.15 % Favored : 91.85 % Rotamer: Outliers : 6.46 % Allowed : 23.06 % Favored : 70.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.09), residues: 8736 helix: 0.16 (0.08), residues: 3912 sheet: -3.62 (0.10), residues: 1704 loop : -1.83 (0.12), residues: 3120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP0L 79 HIS 0.011 0.002 HIS0i 188 PHE 0.034 0.002 PHE0F 59 TYR 0.043 0.002 TYR0b 66 ARG 0.010 0.001 ARG0B 118 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3877 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 499 poor density : 3378 time to evaluate : 6.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 14 GLU cc_start: 0.8940 (mm-30) cc_final: 0.8730 (mm-30) REVERT: 0a 18 GLN cc_start: 0.9150 (mm-40) cc_final: 0.8851 (mp10) REVERT: 0a 23 TRP cc_start: 0.8433 (m100) cc_final: 0.6352 (m100) REVERT: 0a 27 TYR cc_start: 0.8638 (m-80) cc_final: 0.7340 (m-80) REVERT: 0a 59 GLN cc_start: 0.8475 (mt0) cc_final: 0.8009 (mt0) REVERT: 0a 60 PHE cc_start: 0.8922 (m-10) cc_final: 0.8716 (m-10) REVERT: 0a 102 LYS cc_start: 0.8570 (tppt) cc_final: 0.8194 (ttpt) REVERT: 0a 106 LEU cc_start: 0.7783 (OUTLIER) cc_final: 0.7438 (mm) REVERT: 0a 112 MET cc_start: 0.5798 (pmm) cc_final: 0.5360 (pmm) REVERT: 0a 137 PHE cc_start: 0.8834 (m-10) cc_final: 0.8483 (m-10) REVERT: 0a 143 GLU cc_start: 0.8991 (tp30) cc_final: 0.8473 (tp30) REVERT: 0a 145 LYS cc_start: 0.9136 (OUTLIER) cc_final: 0.7502 (ttmm) REVERT: 0a 147 ILE cc_start: 0.9230 (mt) cc_final: 0.8756 (mt) REVERT: 0a 188 HIS cc_start: 0.7633 (t-90) cc_final: 0.7348 (t-90) REVERT: 0a 189 GLU cc_start: 0.8645 (mt-10) cc_final: 0.8247 (mm-30) REVERT: 0a 215 ASN cc_start: 0.8905 (m-40) cc_final: 0.8572 (t0) REVERT: 0a 222 MET cc_start: 0.8317 (mmp) cc_final: 0.6944 (mtm) REVERT: 0a 248 GLU cc_start: 0.7510 (tp30) cc_final: 0.7258 (tp30) REVERT: 0a 260 SER cc_start: 0.8448 (OUTLIER) cc_final: 0.8102 (t) REVERT: 0a 266 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8806 (mm-30) REVERT: 0a 267 LYS cc_start: 0.8261 (mttm) cc_final: 0.7284 (ttmt) REVERT: 0a 282 TYR cc_start: 0.7266 (p90) cc_final: 0.7025 (p90) REVERT: 0b 20 ARG cc_start: 0.8914 (mtm180) cc_final: 0.8014 (mtm-85) REVERT: 0b 37 GLN cc_start: 0.5885 (OUTLIER) cc_final: 0.5468 (pt0) REVERT: 0b 59 GLN cc_start: 0.8250 (mt0) cc_final: 0.7943 (mt0) REVERT: 0b 124 ASN cc_start: 0.8438 (p0) cc_final: 0.8194 (p0) REVERT: 0b 137 PHE cc_start: 0.8604 (m-80) cc_final: 0.8364 (m-10) REVERT: 0b 141 LEU cc_start: 0.9233 (mt) cc_final: 0.8906 (mt) REVERT: 0b 181 ASN cc_start: 0.7820 (m-40) cc_final: 0.7179 (m-40) REVERT: 0b 215 ASN cc_start: 0.8966 (m-40) cc_final: 0.8175 (t0) REVERT: 0b 222 MET cc_start: 0.8348 (mmp) cc_final: 0.6866 (mtm) REVERT: 0b 229 ASN cc_start: 0.7032 (t0) cc_final: 0.6719 (p0) REVERT: 0b 260 SER cc_start: 0.8707 (m) cc_final: 0.8290 (t) REVERT: 0c 23 TRP cc_start: 0.8631 (m100) cc_final: 0.7944 (m100) REVERT: 0c 27 TYR cc_start: 0.8819 (m-80) cc_final: 0.7878 (m-80) REVERT: 0c 59 GLN cc_start: 0.8585 (mt0) cc_final: 0.8122 (mt0) REVERT: 0c 102 LYS cc_start: 0.8477 (tppt) cc_final: 0.8196 (ttpt) REVERT: 0c 106 LEU cc_start: 0.7874 (OUTLIER) cc_final: 0.7467 (mm) REVERT: 0c 131 THR cc_start: 0.8841 (m) cc_final: 0.8603 (p) REVERT: 0c 137 PHE cc_start: 0.8705 (m-80) cc_final: 0.8218 (m-10) REVERT: 0c 143 GLU cc_start: 0.9114 (tp30) cc_final: 0.8453 (tp30) REVERT: 0c 147 ILE cc_start: 0.9183 (mt) cc_final: 0.8523 (mt) REVERT: 0c 176 ASN cc_start: 0.8933 (t0) cc_final: 0.8725 (t0) REVERT: 0c 188 HIS cc_start: 0.7827 (t-90) cc_final: 0.7594 (t-90) REVERT: 0c 215 ASN cc_start: 0.8715 (m-40) cc_final: 0.8091 (t0) REVERT: 0c 222 MET cc_start: 0.8456 (mmp) cc_final: 0.6689 (mtp) REVERT: 0c 229 ASN cc_start: 0.7467 (t0) cc_final: 0.6935 (p0) REVERT: 0c 267 LYS cc_start: 0.8357 (mttm) cc_final: 0.8053 (mmtt) REVERT: 0d 18 GLN cc_start: 0.8850 (mm-40) cc_final: 0.8548 (mm-40) REVERT: 0d 59 GLN cc_start: 0.8304 (mt0) cc_final: 0.7792 (mp10) REVERT: 0d 104 PHE cc_start: 0.6784 (m-80) cc_final: 0.6561 (m-80) REVERT: 0d 105 LYS cc_start: 0.8816 (tppt) cc_final: 0.8173 (pttt) REVERT: 0d 106 LEU cc_start: 0.7964 (OUTLIER) cc_final: 0.7315 (mm) REVERT: 0d 137 PHE cc_start: 0.8463 (m-80) cc_final: 0.8164 (m-80) REVERT: 0d 143 GLU cc_start: 0.9040 (tp30) cc_final: 0.8180 (tp30) REVERT: 0d 147 ILE cc_start: 0.9234 (mt) cc_final: 0.8656 (mt) REVERT: 0d 166 ASN cc_start: 0.8687 (m-40) cc_final: 0.8437 (m-40) REVERT: 0d 173 GLN cc_start: 0.9147 (tp40) cc_final: 0.8781 (mm-40) REVERT: 0d 176 ASN cc_start: 0.8447 (t0) cc_final: 0.8224 (t0) REVERT: 0d 214 LYS cc_start: 0.9678 (tptt) cc_final: 0.9302 (tptt) REVERT: 0d 215 ASN cc_start: 0.8901 (m-40) cc_final: 0.8156 (t0) REVERT: 0d 222 MET cc_start: 0.8238 (mmp) cc_final: 0.6851 (mtm) REVERT: 0d 266 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8639 (mm-30) REVERT: 0d 267 LYS cc_start: 0.7997 (mmtt) cc_final: 0.7475 (mmtt) REVERT: 0e 36 TYR cc_start: 0.7222 (m-10) cc_final: 0.7003 (m-10) REVERT: 0e 37 GLN cc_start: 0.6149 (pt0) cc_final: 0.5832 (pt0) REVERT: 0e 54 GLU cc_start: 0.8017 (tp30) cc_final: 0.7667 (tp30) REVERT: 0e 59 GLN cc_start: 0.8264 (mt0) cc_final: 0.7705 (mt0) REVERT: 0e 68 ASP cc_start: 0.6037 (t70) cc_final: 0.5791 (t70) REVERT: 0e 126 MET cc_start: 0.8795 (tpt) cc_final: 0.8367 (tpt) REVERT: 0e 143 GLU cc_start: 0.9099 (tp30) cc_final: 0.8210 (tp30) REVERT: 0e 146 GLU cc_start: 0.8777 (tt0) cc_final: 0.8232 (tt0) REVERT: 0e 147 ILE cc_start: 0.9245 (mt) cc_final: 0.8626 (mt) REVERT: 0e 215 ASN cc_start: 0.9024 (m-40) cc_final: 0.8371 (t0) REVERT: 0e 222 MET cc_start: 0.8360 (mmp) cc_final: 0.7024 (mtm) REVERT: 0e 281 ARG cc_start: 0.7445 (tpp80) cc_final: 0.6721 (ttm170) REVERT: 0f 27 TYR cc_start: 0.8947 (m-80) cc_final: 0.8564 (m-80) REVERT: 0f 36 TYR cc_start: 0.7862 (m-10) cc_final: 0.7538 (m-10) REVERT: 0f 54 GLU cc_start: 0.7442 (tp30) cc_final: 0.6919 (tp30) REVERT: 0f 59 GLN cc_start: 0.8299 (mt0) cc_final: 0.7743 (mt0) REVERT: 0f 66 TYR cc_start: 0.7893 (t80) cc_final: 0.7556 (t80) REVERT: 0f 94 ARG cc_start: 0.8455 (OUTLIER) cc_final: 0.8140 (tpt170) REVERT: 0f 105 LYS cc_start: 0.7953 (OUTLIER) cc_final: 0.7717 (pptt) REVERT: 0f 137 PHE cc_start: 0.8186 (m-80) cc_final: 0.7929 (m-80) REVERT: 0f 143 GLU cc_start: 0.8733 (tp30) cc_final: 0.8156 (tp30) REVERT: 0f 147 ILE cc_start: 0.9152 (mt) cc_final: 0.8532 (mt) REVERT: 0f 173 GLN cc_start: 0.8997 (tp40) cc_final: 0.8734 (mm-40) REVERT: 0f 209 LYS cc_start: 0.8968 (mppt) cc_final: 0.8756 (mppt) REVERT: 0f 215 ASN cc_start: 0.8818 (m-40) cc_final: 0.8294 (t0) REVERT: 0f 222 MET cc_start: 0.8445 (mmp) cc_final: 0.6936 (mtm) REVERT: 0f 266 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8683 (mm-30) REVERT: 0f 267 LYS cc_start: 0.8618 (mttm) cc_final: 0.7616 (ttmt) REVERT: 0g 18 GLN cc_start: 0.9234 (mt0) cc_final: 0.8799 (mm-40) REVERT: 0g 20 ARG cc_start: 0.8429 (ttt-90) cc_final: 0.8120 (mtp180) REVERT: 0g 42 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7424 (mt-10) REVERT: 0g 59 GLN cc_start: 0.8394 (mt0) cc_final: 0.7887 (mt0) REVERT: 0g 106 LEU cc_start: 0.7684 (OUTLIER) cc_final: 0.7481 (mm) REVERT: 0g 143 GLU cc_start: 0.9109 (tp30) cc_final: 0.8341 (tp30) REVERT: 0g 146 GLU cc_start: 0.8336 (mt-10) cc_final: 0.7294 (tt0) REVERT: 0g 166 ASN cc_start: 0.9036 (m-40) cc_final: 0.8800 (m-40) REVERT: 0g 209 LYS cc_start: 0.9210 (mptt) cc_final: 0.8732 (mptt) REVERT: 0g 214 LYS cc_start: 0.9700 (tttt) cc_final: 0.9291 (tptt) REVERT: 0g 215 ASN cc_start: 0.8676 (m-40) cc_final: 0.8084 (t0) REVERT: 0g 220 GLU cc_start: 0.8651 (tp30) cc_final: 0.8402 (tp30) REVERT: 0g 222 MET cc_start: 0.8496 (mmp) cc_final: 0.6912 (mtm) REVERT: 0g 249 GLN cc_start: 0.8726 (tm-30) cc_final: 0.8488 (tm-30) REVERT: 0g 266 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8767 (mm-30) REVERT: 0h 36 TYR cc_start: 0.7303 (m-10) cc_final: 0.7029 (m-10) REVERT: 0h 59 GLN cc_start: 0.8440 (mt0) cc_final: 0.7871 (mt0) REVERT: 0h 105 LYS cc_start: 0.7849 (pptt) cc_final: 0.7645 (pptt) REVERT: 0h 126 MET cc_start: 0.8726 (tpt) cc_final: 0.8427 (tpt) REVERT: 0h 137 PHE cc_start: 0.8811 (m-10) cc_final: 0.8227 (m-10) REVERT: 0h 143 GLU cc_start: 0.8862 (tp30) cc_final: 0.8421 (tp30) REVERT: 0h 144 LEU cc_start: 0.9550 (mp) cc_final: 0.9260 (mm) REVERT: 0h 147 ILE cc_start: 0.9232 (mt) cc_final: 0.8472 (mt) REVERT: 0h 149 SER cc_start: 0.9012 (t) cc_final: 0.8685 (p) REVERT: 0h 179 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7771 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7875 (m-40) cc_final: 0.7239 (m-40) REVERT: 0h 209 LYS cc_start: 0.9213 (mptt) cc_final: 0.8804 (mptt) REVERT: 0h 215 ASN cc_start: 0.8898 (m-40) cc_final: 0.8036 (t0) REVERT: 0h 248 GLU cc_start: 0.6799 (tm-30) cc_final: 0.6457 (tm-30) REVERT: 0i 27 TYR cc_start: 0.8923 (m-80) cc_final: 0.8628 (m-80) REVERT: 0i 59 GLN cc_start: 0.8518 (mt0) cc_final: 0.8041 (mt0) REVERT: 0i 102 LYS cc_start: 0.8263 (tptp) cc_final: 0.7997 (ttpt) REVERT: 0i 105 LYS cc_start: 0.8916 (tppt) cc_final: 0.8250 (pttt) REVERT: 0i 117 MET cc_start: 0.6611 (OUTLIER) cc_final: 0.5833 (ttp) REVERT: 0i 143 GLU cc_start: 0.8820 (tp30) cc_final: 0.8154 (tp30) REVERT: 0i 147 ILE cc_start: 0.9394 (mt) cc_final: 0.8765 (mt) REVERT: 0i 162 ARG cc_start: 0.8866 (ttm110) cc_final: 0.8580 (tpp80) REVERT: 0i 173 GLN cc_start: 0.9065 (tp40) cc_final: 0.8732 (mm110) REVERT: 0i 176 ASN cc_start: 0.8766 (t0) cc_final: 0.8527 (t0) REVERT: 0i 202 ASP cc_start: 0.7700 (p0) cc_final: 0.7468 (p0) REVERT: 0i 213 GLN cc_start: 0.9259 (tp40) cc_final: 0.8457 (tp40) REVERT: 0i 248 GLU cc_start: 0.7687 (tp30) cc_final: 0.7284 (tp30) REVERT: 0i 257 PHE cc_start: 0.8022 (m-80) cc_final: 0.7396 (m-80) REVERT: 0i 260 SER cc_start: 0.8440 (m) cc_final: 0.7353 (t) REVERT: 0i 261 ARG cc_start: 0.7777 (mmt-90) cc_final: 0.7445 (mmt-90) REVERT: 0i 266 GLU cc_start: 0.8963 (mm-30) cc_final: 0.8732 (mm-30) REVERT: 0j 14 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8433 (mm-30) REVERT: 0j 17 ARG cc_start: 0.8925 (tmm-80) cc_final: 0.8221 (tmm-80) REVERT: 0j 54 GLU cc_start: 0.8368 (tp30) cc_final: 0.7825 (tp30) REVERT: 0j 59 GLN cc_start: 0.8536 (mt0) cc_final: 0.8118 (mt0) REVERT: 0j 105 LYS cc_start: 0.8818 (tppt) cc_final: 0.8443 (tttt) REVERT: 0j 117 MET cc_start: 0.6254 (OUTLIER) cc_final: 0.5184 (ttp) REVERT: 0j 126 MET cc_start: 0.8609 (tpt) cc_final: 0.8336 (tpp) REVERT: 0j 143 GLU cc_start: 0.8926 (tp30) cc_final: 0.7955 (tp30) REVERT: 0j 144 LEU cc_start: 0.9559 (mp) cc_final: 0.9253 (mm) REVERT: 0j 147 ILE cc_start: 0.9202 (mt) cc_final: 0.8521 (mt) REVERT: 0j 166 ASN cc_start: 0.8583 (m-40) cc_final: 0.8256 (m-40) REVERT: 0j 176 ASN cc_start: 0.8627 (t0) cc_final: 0.8351 (t0) REVERT: 0j 181 ASN cc_start: 0.7523 (m-40) cc_final: 0.7300 (m-40) REVERT: 0j 200 LYS cc_start: 0.8696 (OUTLIER) cc_final: 0.8488 (mmmt) REVERT: 0j 209 LYS cc_start: 0.9044 (mptt) cc_final: 0.8778 (mppt) REVERT: 0j 213 GLN cc_start: 0.9155 (tp40) cc_final: 0.8826 (tp40) REVERT: 0j 214 LYS cc_start: 0.9627 (tptt) cc_final: 0.9409 (tptt) REVERT: 0j 215 ASN cc_start: 0.8773 (m-40) cc_final: 0.8284 (t0) REVERT: 0j 222 MET cc_start: 0.8121 (mmp) cc_final: 0.6966 (mtm) REVERT: 0k 54 GLU cc_start: 0.8212 (tp30) cc_final: 0.7440 (tp30) REVERT: 0k 58 HIS cc_start: 0.8519 (m90) cc_final: 0.8123 (m90) REVERT: 0k 59 GLN cc_start: 0.8321 (mt0) cc_final: 0.7884 (mt0) REVERT: 0k 107 TYR cc_start: 0.6761 (t80) cc_final: 0.6207 (t80) REVERT: 0k 112 MET cc_start: 0.6647 (mmm) cc_final: 0.6129 (mmm) REVERT: 0k 117 MET cc_start: 0.7060 (OUTLIER) cc_final: 0.6768 (tmm) REVERT: 0k 126 MET cc_start: 0.8859 (tpt) cc_final: 0.8345 (tpp) REVERT: 0k 143 GLU cc_start: 0.8964 (tp30) cc_final: 0.8110 (tp30) REVERT: 0k 147 ILE cc_start: 0.9226 (mt) cc_final: 0.8751 (mt) REVERT: 0k 173 GLN cc_start: 0.9152 (tp40) cc_final: 0.8840 (mm-40) REVERT: 0k 189 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7511 (mt-10) REVERT: 0k 215 ASN cc_start: 0.8840 (m-40) cc_final: 0.8179 (t0) REVERT: 0k 222 MET cc_start: 0.8466 (mmp) cc_final: 0.7095 (mtm) REVERT: 0k 261 ARG cc_start: 0.8161 (mmt-90) cc_final: 0.7829 (mmt180) REVERT: 0k 281 ARG cc_start: 0.7906 (ttm-80) cc_final: 0.7426 (tpp80) REVERT: 0l 105 LYS cc_start: 0.8906 (tppt) cc_final: 0.8324 (pttt) REVERT: 0l 117 MET cc_start: 0.6669 (ttp) cc_final: 0.6006 (ttp) REVERT: 0l 140 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7937 (mm-30) REVERT: 0l 143 GLU cc_start: 0.8928 (tp30) cc_final: 0.8439 (tp30) REVERT: 0l 147 ILE cc_start: 0.9299 (mt) cc_final: 0.8615 (mt) REVERT: 0l 181 ASN cc_start: 0.7819 (m-40) cc_final: 0.7403 (m-40) REVERT: 0l 189 GLU cc_start: 0.8314 (mt-10) cc_final: 0.7527 (mt-10) REVERT: 0l 215 ASN cc_start: 0.8994 (m-40) cc_final: 0.8206 (t0) REVERT: 0l 222 MET cc_start: 0.8561 (mmp) cc_final: 0.7159 (mtm) REVERT: 0l 257 PHE cc_start: 0.7927 (m-80) cc_final: 0.7585 (m-80) REVERT: 0l 261 ARG cc_start: 0.8053 (mmt-90) cc_final: 0.7694 (mmt-90) REVERT: 0l 267 LYS cc_start: 0.7989 (mmtt) cc_final: 0.7494 (mmtt) REVERT: 0A 7 GLN cc_start: 0.9215 (mm-40) cc_final: 0.8613 (mm-40) REVERT: 0A 13 GLU cc_start: 0.8996 (mt-10) cc_final: 0.8530 (mp0) REVERT: 0A 52 GLU cc_start: 0.8374 (tt0) cc_final: 0.7428 (tt0) REVERT: 0A 53 THR cc_start: 0.9047 (OUTLIER) cc_final: 0.8819 (p) REVERT: 0A 77 GLU cc_start: 0.8697 (OUTLIER) cc_final: 0.8461 (mt-10) REVERT: 0A 82 ILE cc_start: 0.9213 (tt) cc_final: 0.8883 (tp) REVERT: 0A 159 THR cc_start: 0.8217 (OUTLIER) cc_final: 0.6369 (p) REVERT: 0A 281 ILE cc_start: 0.9137 (mt) cc_final: 0.8809 (mt) REVERT: 0A 282 PHE cc_start: 0.8079 (m-10) cc_final: 0.7603 (m-10) REVERT: 0B 7 GLN cc_start: 0.9482 (mm110) cc_final: 0.9165 (mm-40) REVERT: 0B 13 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8503 (mt-10) REVERT: 0B 61 MET cc_start: 0.6183 (mmm) cc_final: 0.5677 (mmm) REVERT: 0B 159 THR cc_start: 0.7398 (OUTLIER) cc_final: 0.5575 (p) REVERT: 0B 192 GLN cc_start: 0.5999 (OUTLIER) cc_final: 0.4970 (pp30) REVERT: 0B 281 ILE cc_start: 0.9316 (mt) cc_final: 0.8661 (mt) REVERT: 0B 285 MET cc_start: 0.8316 (mmm) cc_final: 0.8091 (mmm) REVERT: 0B 288 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8581 (tt) REVERT: 0C 9 ARG cc_start: 0.8802 (ptm160) cc_final: 0.8467 (ptm160) REVERT: 0C 26 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7630 (tm-30) REVERT: 0C 36 PHE cc_start: 0.8231 (m-10) cc_final: 0.7782 (m-10) REVERT: 0C 50 ILE cc_start: 0.9244 (tp) cc_final: 0.9013 (tp) REVERT: 0C 53 THR cc_start: 0.8899 (OUTLIER) cc_final: 0.8636 (p) REVERT: 0C 55 PHE cc_start: 0.8334 (t80) cc_final: 0.8097 (t80) REVERT: 0C 61 MET cc_start: 0.6019 (mmm) cc_final: 0.5397 (mmm) REVERT: 0C 79 TRP cc_start: 0.8419 (t60) cc_final: 0.8035 (t60) REVERT: 0C 94 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7748 (mm-30) REVERT: 0C 115 ASP cc_start: 0.8488 (m-30) cc_final: 0.8107 (t0) REVERT: 0C 159 THR cc_start: 0.7812 (OUTLIER) cc_final: 0.6003 (p) REVERT: 0C 192 GLN cc_start: 0.5422 (OUTLIER) cc_final: 0.3496 (tm-30) REVERT: 0C 268 MET cc_start: 0.7182 (mmp) cc_final: 0.4971 (mmp) REVERT: 0C 285 MET cc_start: 0.8162 (mmm) cc_final: 0.7232 (mmm) REVERT: 0C 286 GLN cc_start: 0.8894 (mm-40) cc_final: 0.8595 (mm-40) REVERT: 0D 13 GLU cc_start: 0.8834 (mt-10) cc_final: 0.8633 (mt-10) REVERT: 0D 57 ARG cc_start: 0.8707 (mmm-85) cc_final: 0.7607 (tpt-90) REVERT: 0D 61 MET cc_start: 0.6334 (mmm) cc_final: 0.5869 (mmm) REVERT: 0D 74 PHE cc_start: 0.8550 (t80) cc_final: 0.8185 (t80) REVERT: 0D 75 HIS cc_start: 0.8803 (t-90) cc_final: 0.8037 (t-90) REVERT: 0D 79 TRP cc_start: 0.8458 (t60) cc_final: 0.7922 (t60) REVERT: 0D 159 THR cc_start: 0.7805 (OUTLIER) cc_final: 0.6123 (p) REVERT: 0D 268 MET cc_start: 0.7205 (mmp) cc_final: 0.6808 (mmp) REVERT: 0D 279 GLN cc_start: 0.8559 (mm-40) cc_final: 0.8151 (tm-30) REVERT: 0D 281 ILE cc_start: 0.9258 (mt) cc_final: 0.8722 (mt) REVERT: 0D 285 MET cc_start: 0.8305 (mmm) cc_final: 0.7781 (mmm) REVERT: 0E 13 GLU cc_start: 0.8697 (mt-10) cc_final: 0.8185 (mp0) REVERT: 0E 15 TRP cc_start: 0.7973 (m100) cc_final: 0.7314 (m100) REVERT: 0E 35 LEU cc_start: 0.9116 (tp) cc_final: 0.8740 (tp) REVERT: 0E 50 ILE cc_start: 0.9069 (tp) cc_final: 0.8734 (tp) REVERT: 0E 57 ARG cc_start: 0.8581 (mmm-85) cc_final: 0.7657 (tpt-90) REVERT: 0E 60 TYR cc_start: 0.7495 (t80) cc_final: 0.6819 (t80) REVERT: 0E 77 GLU cc_start: 0.8734 (OUTLIER) cc_final: 0.8260 (mp0) REVERT: 0E 79 TRP cc_start: 0.8372 (t60) cc_final: 0.8009 (t60) REVERT: 0E 159 THR cc_start: 0.7942 (OUTLIER) cc_final: 0.7627 (m) REVERT: 0E 212 THR cc_start: 0.8785 (m) cc_final: 0.8492 (p) REVERT: 0E 281 ILE cc_start: 0.9307 (mt) cc_final: 0.8245 (mt) REVERT: 0F 13 GLU cc_start: 0.8593 (mt-10) cc_final: 0.7995 (mp0) REVERT: 0F 26 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7771 (mp0) REVERT: 0F 57 ARG cc_start: 0.8612 (mmm-85) cc_final: 0.8309 (mmm-85) REVERT: 0F 60 TYR cc_start: 0.8241 (OUTLIER) cc_final: 0.7739 (t80) REVERT: 0F 82 ILE cc_start: 0.9208 (OUTLIER) cc_final: 0.8836 (tp) REVERT: 0F 159 THR cc_start: 0.8169 (OUTLIER) cc_final: 0.6007 (p) REVERT: 0F 278 GLU cc_start: 0.7417 (tp30) cc_final: 0.7187 (tp30) REVERT: 0F 281 ILE cc_start: 0.9105 (mt) cc_final: 0.8347 (mt) REVERT: 0G 22 LEU cc_start: 0.7081 (mt) cc_final: 0.6825 (mt) REVERT: 0G 27 LYS cc_start: 0.9143 (ptpp) cc_final: 0.8902 (ptpp) REVERT: 0G 50 ILE cc_start: 0.9111 (tp) cc_final: 0.8868 (tp) REVERT: 0G 52 GLU cc_start: 0.8330 (mt-10) cc_final: 0.7975 (tt0) REVERT: 0G 54 HIS cc_start: 0.7348 (m170) cc_final: 0.7135 (m170) REVERT: 0G 60 TYR cc_start: 0.7505 (t80) cc_final: 0.6851 (t80) REVERT: 0G 81 MET cc_start: 0.9037 (ttm) cc_final: 0.8790 (ttp) REVERT: 0G 94 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7936 (mm-30) REVERT: 0G 159 THR cc_start: 0.7657 (OUTLIER) cc_final: 0.6071 (p) REVERT: 0G 281 ILE cc_start: 0.9249 (mt) cc_final: 0.9028 (mt) REVERT: 0H 9 ARG cc_start: 0.8797 (ptm160) cc_final: 0.8374 (ptm160) REVERT: 0H 14 MET cc_start: 0.8938 (tmm) cc_final: 0.8664 (tmm) REVERT: 0H 57 ARG cc_start: 0.8751 (mmm-85) cc_final: 0.8115 (mmm160) REVERT: 0H 61 MET cc_start: 0.6507 (mmm) cc_final: 0.5858 (mmm) REVERT: 0H 79 TRP cc_start: 0.8416 (t60) cc_final: 0.8214 (t60) REVERT: 0H 82 ILE cc_start: 0.9225 (OUTLIER) cc_final: 0.8742 (tp) REVERT: 0H 83 ASN cc_start: 0.8736 (m-40) cc_final: 0.8416 (m110) REVERT: 0H 90 LEU cc_start: 0.9152 (tp) cc_final: 0.8550 (tt) REVERT: 0H 123 ASP cc_start: 0.7877 (m-30) cc_final: 0.7610 (m-30) REVERT: 0H 159 THR cc_start: 0.7818 (OUTLIER) cc_final: 0.6114 (p) REVERT: 0H 192 GLN cc_start: 0.3822 (OUTLIER) cc_final: 0.2745 (tt0) REVERT: 0H 249 ASP cc_start: 0.8526 (p0) cc_final: 0.8225 (p0) REVERT: 0H 268 MET cc_start: 0.6572 (mmp) cc_final: 0.6174 (mmp) REVERT: 0H 281 ILE cc_start: 0.9389 (mt) cc_final: 0.8824 (mt) REVERT: 0H 285 MET cc_start: 0.8183 (mmm) cc_final: 0.7819 (mmm) REVERT: 0I 14 MET cc_start: 0.8485 (tmm) cc_final: 0.8112 (tmm) REVERT: 0I 26 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7680 (tm-30) REVERT: 0I 27 LYS cc_start: 0.9005 (ptpp) cc_final: 0.8773 (pttm) REVERT: 0I 55 PHE cc_start: 0.8544 (t80) cc_final: 0.8302 (t80) REVERT: 0I 61 MET cc_start: 0.6499 (tmm) cc_final: 0.6092 (tmm) REVERT: 0I 79 TRP cc_start: 0.8490 (t60) cc_final: 0.7970 (t60) REVERT: 0I 192 GLN cc_start: 0.5134 (OUTLIER) cc_final: 0.4424 (pp30) REVERT: 0I 212 THR cc_start: 0.8528 (m) cc_final: 0.8264 (p) REVERT: 0I 281 ILE cc_start: 0.9266 (mt) cc_final: 0.8680 (mt) REVERT: 0I 285 MET cc_start: 0.8412 (mmm) cc_final: 0.7834 (mmm) REVERT: 0J 9 ARG cc_start: 0.8892 (mtm110) cc_final: 0.8378 (ptp-110) REVERT: 0J 61 MET cc_start: 0.6714 (mmm) cc_final: 0.6452 (mmm) REVERT: 0J 79 TRP cc_start: 0.8517 (t60) cc_final: 0.8061 (t60) REVERT: 0J 123 ASP cc_start: 0.7981 (m-30) cc_final: 0.7742 (m-30) REVERT: 0J 159 THR cc_start: 0.7355 (OUTLIER) cc_final: 0.6990 (m) REVERT: 0J 281 ILE cc_start: 0.9123 (mt) cc_final: 0.8621 (mt) REVERT: 0J 285 MET cc_start: 0.8346 (mmm) cc_final: 0.8088 (mmm) REVERT: 0K 26 GLU cc_start: 0.8298 (tp30) cc_final: 0.8007 (tm-30) REVERT: 0K 35 LEU cc_start: 0.9212 (tp) cc_final: 0.8750 (tp) REVERT: 0K 54 HIS cc_start: 0.7683 (m170) cc_final: 0.7457 (m90) REVERT: 0K 57 ARG cc_start: 0.8438 (mmm-85) cc_final: 0.8230 (mmm-85) REVERT: 0K 79 TRP cc_start: 0.8423 (t60) cc_final: 0.7989 (t60) REVERT: 0K 87 PHE cc_start: 0.8022 (m-10) cc_final: 0.7733 (m-10) REVERT: 0K 94 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7475 (mm-30) REVERT: 0K 192 GLN cc_start: 0.5412 (OUTLIER) cc_final: 0.4577 (pp30) REVERT: 0K 272 GLU cc_start: 0.7517 (mm-30) cc_final: 0.7170 (tm-30) REVERT: 0K 280 ARG cc_start: 0.8591 (ttt180) cc_final: 0.8338 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9282 (mt) cc_final: 0.8360 (mt) REVERT: 0K 285 MET cc_start: 0.8282 (mmm) cc_final: 0.7725 (mmm) REVERT: 0L 7 GLN cc_start: 0.8695 (mm-40) cc_final: 0.7525 (mm-40) REVERT: 0L 26 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7707 (tm-30) REVERT: 0L 57 ARG cc_start: 0.8552 (mmm-85) cc_final: 0.8197 (mmm-85) REVERT: 0L 60 TYR cc_start: 0.7584 (OUTLIER) cc_final: 0.7177 (t80) REVERT: 0L 71 LEU cc_start: 0.8876 (tp) cc_final: 0.8674 (tp) REVERT: 0L 82 ILE cc_start: 0.9089 (OUTLIER) cc_final: 0.8833 (tp) REVERT: 0L 159 THR cc_start: 0.7826 (OUTLIER) cc_final: 0.5939 (p) REVERT: 0L 278 GLU cc_start: 0.7357 (tp30) cc_final: 0.7047 (tp30) REVERT: 0L 281 ILE cc_start: 0.9028 (mt) cc_final: 0.8349 (mt) REVERT: 0L 285 MET cc_start: 0.8073 (mmm) cc_final: 0.7321 (mmm) REVERT: A 64 MET cc_start: 0.5480 (ptt) cc_final: 0.5159 (ptt) REVERT: C 39 MET cc_start: 0.9103 (OUTLIER) cc_final: 0.8661 (ttp) REVERT: C 41 LYS cc_start: 0.9081 (mttm) cc_final: 0.8645 (mmtp) REVERT: F 38 LYS cc_start: 0.9219 (tttm) cc_final: 0.8870 (tmmt) REVERT: F 60 TRP cc_start: 0.7901 (t60) cc_final: 0.7269 (t60) REVERT: H 46 LEU cc_start: 0.9668 (mt) cc_final: 0.9344 (mt) REVERT: I 60 TRP cc_start: 0.7885 (OUTLIER) cc_final: 0.7486 (t60) REVERT: J 40 ASN cc_start: 0.8678 (m-40) cc_final: 0.8325 (m-40) REVERT: K 16 MET cc_start: 0.6732 (mmm) cc_final: 0.6309 (mmm) REVERT: K 17 MET cc_start: 0.6680 (ttm) cc_final: 0.6464 (tmm) REVERT: M 36 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.8551 (mp) REVERT: M 38 LYS cc_start: 0.8918 (mttt) cc_final: 0.8614 (mmmt) REVERT: M 40 ASN cc_start: 0.8773 (m-40) cc_final: 0.7762 (m-40) REVERT: M 44 HIS cc_start: 0.9071 (t70) cc_final: 0.8653 (m90) REVERT: M 45 TYR cc_start: 0.8317 (m-10) cc_final: 0.7892 (m-10) REVERT: M 60 TRP cc_start: 0.7308 (OUTLIER) cc_final: 0.6724 (t60) REVERT: N 39 MET cc_start: 0.9022 (ptt) cc_final: 0.8761 (ptt) REVERT: O 39 MET cc_start: 0.8964 (mtp) cc_final: 0.8743 (mtp) REVERT: O 56 LEU cc_start: 0.7073 (mm) cc_final: 0.6715 (mt) REVERT: O 60 TRP cc_start: 0.7923 (t60) cc_final: 0.7580 (t60) REVERT: P 36 LEU cc_start: 0.9174 (mm) cc_final: 0.8714 (mt) REVERT: Q 16 MET cc_start: 0.6954 (mmm) cc_final: 0.6713 (mmm) REVERT: Q 39 MET cc_start: 0.8757 (ptm) cc_final: 0.8416 (ptm) REVERT: R 40 ASN cc_start: 0.8650 (m-40) cc_final: 0.8163 (m-40) REVERT: R 60 TRP cc_start: 0.8118 (t60) cc_final: 0.7841 (t60) REVERT: U 60 TRP cc_start: 0.8242 (t60) cc_final: 0.7769 (t60) REVERT: U 61 ASN cc_start: 0.7822 (m110) cc_final: 0.7586 (m110) REVERT: V 36 LEU cc_start: 0.8966 (mt) cc_final: 0.8725 (mt) REVERT: V 64 MET cc_start: 0.4561 (ptt) cc_final: 0.4042 (ptt) REVERT: W 17 MET cc_start: 0.4206 (tmm) cc_final: 0.3779 (tmm) REVERT: X 40 ASN cc_start: 0.8413 (t0) cc_final: 0.8153 (t0) REVERT: X 41 LYS cc_start: 0.9103 (mtpt) cc_final: 0.8862 (mmmm) REVERT: Y 44 HIS cc_start: 0.8956 (t70) cc_final: 0.8720 (t-90) REVERT: a 38 LYS cc_start: 0.9266 (tptt) cc_final: 0.9045 (ttpp) REVERT: b 45 TYR cc_start: 0.8372 (m-10) cc_final: 0.8095 (m-80) REVERT: d 41 LYS cc_start: 0.9407 (mmtp) cc_final: 0.9161 (tptt) REVERT: e 36 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8587 (mt) REVERT: e 38 LYS cc_start: 0.8941 (mttt) cc_final: 0.8685 (mmmt) REVERT: e 40 ASN cc_start: 0.8890 (m-40) cc_final: 0.8470 (m-40) REVERT: e 44 HIS cc_start: 0.8972 (t-90) cc_final: 0.8639 (t-90) REVERT: f 38 LYS cc_start: 0.9143 (tttp) cc_final: 0.8753 (tttp) REVERT: f 47 ASN cc_start: 0.9053 (m-40) cc_final: 0.8826 (m110) REVERT: g 24 TYR cc_start: 0.7104 (p90) cc_final: 0.6796 (p90) REVERT: g 38 LYS cc_start: 0.9293 (tptt) cc_final: 0.8993 (ttpp) REVERT: g 39 MET cc_start: 0.8987 (mtp) cc_final: 0.8226 (mtp) REVERT: g 41 LYS cc_start: 0.9318 (mmtp) cc_final: 0.9115 (mmtp) REVERT: g 56 LEU cc_start: 0.7215 (mm) cc_final: 0.6822 (tt) REVERT: h 36 LEU cc_start: 0.9165 (mt) cc_final: 0.8836 (mt) REVERT: h 40 ASN cc_start: 0.8722 (m-40) cc_final: 0.8372 (m-40) outliers start: 499 outliers final: 372 residues processed: 3551 average time/residue: 0.6876 time to fit residues: 4081.5946 Evaluate side-chains 3693 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 3278 time to evaluate : 6.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 157 THR Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 172 LYS Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 227 ILE Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0b residue 37 GLN Chi-restraints excluded: chain 0b residue 51 SER Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 157 THR Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 179 GLU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 214 LYS Chi-restraints excluded: chain 0b residue 227 ILE Chi-restraints excluded: chain 0b residue 253 SER Chi-restraints excluded: chain 0b residue 275 ASN Chi-restraints excluded: chain 0c residue 26 HIS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 94 ARG Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 141 LEU Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 197 GLU Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 227 ILE Chi-restraints excluded: chain 0c residue 269 ASN Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 34 LEU Chi-restraints excluded: chain 0d residue 42 GLU Chi-restraints excluded: chain 0d residue 66 TYR Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 157 THR Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 253 SER Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 157 THR Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 186 PHE Chi-restraints excluded: chain 0e residue 197 GLU Chi-restraints excluded: chain 0e residue 227 ILE Chi-restraints excluded: chain 0e residue 274 LEU Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 94 ARG Chi-restraints excluded: chain 0f residue 105 LYS Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 164 ASN Chi-restraints excluded: chain 0f residue 176 ASN Chi-restraints excluded: chain 0f residue 181 ASN Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 274 LEU Chi-restraints excluded: chain 0f residue 284 ILE Chi-restraints excluded: chain 0g residue 11 SER Chi-restraints excluded: chain 0g residue 26 HIS Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 102 LYS Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 172 LYS Chi-restraints excluded: chain 0g residue 176 ASN Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 260 SER Chi-restraints excluded: chain 0g residue 269 ASN Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 92 VAL Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 145 LYS Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 172 LYS Chi-restraints excluded: chain 0h residue 202 ASP Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 220 GLU Chi-restraints excluded: chain 0h residue 229 ASN Chi-restraints excluded: chain 0h residue 252 SER Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 268 ILE Chi-restraints excluded: chain 0h residue 275 ASN Chi-restraints excluded: chain 0i residue 26 HIS Chi-restraints excluded: chain 0i residue 34 LEU Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 157 THR Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 172 LYS Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 191 LEU Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0j residue 34 LEU Chi-restraints excluded: chain 0j residue 117 MET Chi-restraints excluded: chain 0j residue 134 LEU Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 157 THR Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 227 ILE Chi-restraints excluded: chain 0j residue 259 LYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0j residue 268 ILE Chi-restraints excluded: chain 0j residue 274 LEU Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 66 TYR Chi-restraints excluded: chain 0k residue 92 VAL Chi-restraints excluded: chain 0k residue 117 MET Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 157 THR Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 172 LYS Chi-restraints excluded: chain 0k residue 176 ASN Chi-restraints excluded: chain 0k residue 181 ASN Chi-restraints excluded: chain 0k residue 197 GLU Chi-restraints excluded: chain 0k residue 274 LEU Chi-restraints excluded: chain 0l residue 12 ILE Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 157 THR Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 284 ILE Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 53 THR Chi-restraints excluded: chain 0A residue 77 GLU Chi-restraints excluded: chain 0A residue 90 LEU Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 119 ASN Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 204 THR Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 228 THR Chi-restraints excluded: chain 0A residue 288 LEU Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 75 HIS Chi-restraints excluded: chain 0B residue 78 THR Chi-restraints excluded: chain 0B residue 95 LEU Chi-restraints excluded: chain 0B residue 101 LEU Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 217 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 247 VAL Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0B residue 266 LEU Chi-restraints excluded: chain 0B residue 288 LEU Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 90 LEU Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 193 ILE Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0C residue 266 LEU Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 81 MET Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 120 ASP Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 168 ASN Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 228 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 74 PHE Chi-restraints excluded: chain 0E residue 77 GLU Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 81 MET Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 159 THR Chi-restraints excluded: chain 0E residue 195 GLU Chi-restraints excluded: chain 0E residue 204 THR Chi-restraints excluded: chain 0E residue 216 THR Chi-restraints excluded: chain 0E residue 237 ASN Chi-restraints excluded: chain 0E residue 278 GLU Chi-restraints excluded: chain 0E residue 288 LEU Chi-restraints excluded: chain 0E residue 292 VAL Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 60 TYR Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 81 MET Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 167 LEU Chi-restraints excluded: chain 0F residue 204 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 10 THR Chi-restraints excluded: chain 0G residue 78 THR Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 120 ASP Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 159 THR Chi-restraints excluded: chain 0G residue 165 ARG Chi-restraints excluded: chain 0G residue 204 THR Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0G residue 255 VAL Chi-restraints excluded: chain 0G residue 288 LEU Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 78 THR Chi-restraints excluded: chain 0H residue 82 ILE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 120 ASP Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 204 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 228 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 260 THR Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 74 PHE Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 119 ASN Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 167 LEU Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 193 ILE Chi-restraints excluded: chain 0I residue 204 THR Chi-restraints excluded: chain 0I residue 213 THR Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 74 PHE Chi-restraints excluded: chain 0J residue 75 HIS Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 81 MET Chi-restraints excluded: chain 0J residue 104 THR Chi-restraints excluded: chain 0J residue 116 THR Chi-restraints excluded: chain 0J residue 133 THR Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 167 LEU Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 279 GLN Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 247 VAL Chi-restraints excluded: chain 0K residue 288 LEU Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 60 TYR Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 78 THR Chi-restraints excluded: chain 0L residue 82 ILE Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 134 SER Chi-restraints excluded: chain 0L residue 159 THR Chi-restraints excluded: chain 0L residue 167 LEU Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 204 THR Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 288 LEU Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 54 ASN Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 46 LEU Chi-restraints excluded: chain G residue 59 GLU Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 35 LEU Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 39 MET Chi-restraints excluded: chain J residue 54 ASN Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 53 THR Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 39 MET Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 37 GLU Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 60 TRP Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain S residue 54 ASN Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 LYS Chi-restraints excluded: chain X residue 57 ILE Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Y residue 56 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 59 GLU Chi-restraints excluded: chain d residue 60 TRP Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 60 TRP Chi-restraints excluded: chain i residue 18 VAL Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 35 LEU Chi-restraints excluded: chain i residue 64 MET Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 817 optimal weight: 0.8980 chunk 95 optimal weight: 5.9990 chunk 482 optimal weight: 0.8980 chunk 618 optimal weight: 3.9990 chunk 479 optimal weight: 0.6980 chunk 713 optimal weight: 0.0970 chunk 473 optimal weight: 1.9990 chunk 844 optimal weight: 5.9990 chunk 528 optimal weight: 3.9990 chunk 514 optimal weight: 0.9990 chunk 389 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 37 GLN 0a 59 GLN 0a 176 ASN 0a 211 ASN 0b 37 GLN ** 0b 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 32 GLN ** 0c 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 211 ASN ** 0d 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 211 ASN 0e 16 GLN 0e 176 ASN 0e 211 ASN 0e 219 ASN ** 0f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 37 GLN ** 0i 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 54 HIS ** 0B 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN ** 0C 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0E 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0G 126 GLN 0G 261 GLN 0G 279 GLN 0H 126 GLN 0H 192 GLN 0H 261 GLN ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0J 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 75 HIS ** 0J 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN ** 0K 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0L 126 GLN ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 54 ASN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 54 ASN ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 40 ASN ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 ASN K 40 ASN ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 54 ASN Y 61 ASN ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN e 61 ASN i 40 ASN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7323 moved from start: 0.5769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 72960 Z= 0.244 Angle : 0.727 13.772 98640 Z= 0.378 Chirality : 0.044 0.217 10824 Planarity : 0.004 0.073 12816 Dihedral : 5.537 28.281 9594 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 24.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.82 % Favored : 92.18 % Rotamer: Outliers : 5.98 % Allowed : 24.82 % Favored : 69.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.89 (0.09), residues: 8736 helix: 0.27 (0.08), residues: 3924 sheet: -3.44 (0.10), residues: 1704 loop : -1.75 (0.12), residues: 3108 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.002 TRP0L 79 HIS 0.009 0.002 HIS0D 54 PHE 0.033 0.002 PHE0A 289 TYR 0.038 0.002 TYR0g 66 ARG 0.013 0.001 ARG0e 281 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3824 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 3362 time to evaluate : 6.408 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 18 GLN cc_start: 0.9224 (mm-40) cc_final: 0.8907 (mp10) REVERT: 0a 59 GLN cc_start: 0.8454 (mt0) cc_final: 0.8017 (mt0) REVERT: 0a 60 PHE cc_start: 0.8927 (m-10) cc_final: 0.8705 (m-10) REVERT: 0a 102 LYS cc_start: 0.8548 (tppt) cc_final: 0.8224 (ttpt) REVERT: 0a 143 GLU cc_start: 0.8985 (tp30) cc_final: 0.8429 (tp30) REVERT: 0a 145 LYS cc_start: 0.9142 (OUTLIER) cc_final: 0.8667 (ttmm) REVERT: 0a 147 ILE cc_start: 0.9126 (mt) cc_final: 0.8768 (mt) REVERT: 0a 164 ASN cc_start: 0.8433 (OUTLIER) cc_final: 0.8118 (p0) REVERT: 0a 189 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8298 (mm-30) REVERT: 0a 214 LYS cc_start: 0.9670 (tttt) cc_final: 0.9470 (tptt) REVERT: 0a 215 ASN cc_start: 0.8875 (m-40) cc_final: 0.8442 (t0) REVERT: 0a 222 MET cc_start: 0.8107 (mmp) cc_final: 0.6627 (mtm) REVERT: 0a 266 GLU cc_start: 0.9014 (mm-30) cc_final: 0.8792 (mm-30) REVERT: 0b 20 ARG cc_start: 0.8859 (mtm180) cc_final: 0.7852 (mtm-85) REVERT: 0b 27 TYR cc_start: 0.8959 (m-80) cc_final: 0.8719 (m-80) REVERT: 0b 59 GLN cc_start: 0.8281 (mt0) cc_final: 0.7933 (mt0) REVERT: 0b 102 LYS cc_start: 0.8546 (tppt) cc_final: 0.8209 (ttpt) REVERT: 0b 112 MET cc_start: 0.6619 (pmm) cc_final: 0.5833 (pmm) REVERT: 0b 137 PHE cc_start: 0.8597 (m-80) cc_final: 0.8311 (m-10) REVERT: 0b 141 LEU cc_start: 0.9216 (mt) cc_final: 0.8838 (mt) REVERT: 0b 181 ASN cc_start: 0.7733 (m-40) cc_final: 0.7071 (m-40) REVERT: 0b 215 ASN cc_start: 0.8932 (m-40) cc_final: 0.8100 (t0) REVERT: 0b 222 MET cc_start: 0.7996 (mmp) cc_final: 0.6374 (mtp) REVERT: 0b 260 SER cc_start: 0.8666 (m) cc_final: 0.8221 (t) REVERT: 0c 23 TRP cc_start: 0.8470 (m100) cc_final: 0.7807 (m100) REVERT: 0c 27 TYR cc_start: 0.8844 (m-80) cc_final: 0.7877 (m-80) REVERT: 0c 59 GLN cc_start: 0.8561 (mt0) cc_final: 0.8148 (mt0) REVERT: 0c 102 LYS cc_start: 0.8410 (tppt) cc_final: 0.8140 (ttpt) REVERT: 0c 106 LEU cc_start: 0.7996 (OUTLIER) cc_final: 0.7624 (mm) REVERT: 0c 117 MET cc_start: 0.7774 (mtt) cc_final: 0.7484 (mtm) REVERT: 0c 131 THR cc_start: 0.8680 (m) cc_final: 0.8440 (p) REVERT: 0c 143 GLU cc_start: 0.9085 (tp30) cc_final: 0.8378 (tp30) REVERT: 0c 144 LEU cc_start: 0.9748 (mt) cc_final: 0.9518 (mt) REVERT: 0c 147 ILE cc_start: 0.9215 (mt) cc_final: 0.8310 (mt) REVERT: 0c 176 ASN cc_start: 0.8886 (t0) cc_final: 0.8680 (t0) REVERT: 0c 181 ASN cc_start: 0.7723 (m-40) cc_final: 0.7480 (m-40) REVERT: 0c 188 HIS cc_start: 0.7714 (t-90) cc_final: 0.7475 (t-90) REVERT: 0c 213 GLN cc_start: 0.9307 (tp40) cc_final: 0.9070 (tp40) REVERT: 0c 215 ASN cc_start: 0.8659 (m-40) cc_final: 0.8092 (t0) REVERT: 0c 222 MET cc_start: 0.8236 (mmp) cc_final: 0.6227 (mtp) REVERT: 0c 229 ASN cc_start: 0.7503 (t0) cc_final: 0.7155 (p0) REVERT: 0c 248 GLU cc_start: 0.7149 (tp30) cc_final: 0.6899 (tp30) REVERT: 0c 267 LYS cc_start: 0.8270 (mttm) cc_final: 0.7994 (mmtt) REVERT: 0d 18 GLN cc_start: 0.8957 (mm-40) cc_final: 0.8698 (mm-40) REVERT: 0d 106 LEU cc_start: 0.7930 (OUTLIER) cc_final: 0.7435 (mm) REVERT: 0d 143 GLU cc_start: 0.8999 (tp30) cc_final: 0.8149 (tp30) REVERT: 0d 147 ILE cc_start: 0.9118 (mt) cc_final: 0.8631 (mt) REVERT: 0d 166 ASN cc_start: 0.8702 (m-40) cc_final: 0.8444 (m-40) REVERT: 0d 173 GLN cc_start: 0.9155 (tp40) cc_final: 0.8784 (mm-40) REVERT: 0d 176 ASN cc_start: 0.8354 (t0) cc_final: 0.8115 (t0) REVERT: 0d 189 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7896 (mt-10) REVERT: 0d 214 LYS cc_start: 0.9689 (tptt) cc_final: 0.9285 (tptt) REVERT: 0d 215 ASN cc_start: 0.8865 (m-40) cc_final: 0.8155 (t0) REVERT: 0d 266 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8611 (mm-30) REVERT: 0d 267 LYS cc_start: 0.7922 (mmtt) cc_final: 0.7502 (mmtt) REVERT: 0e 20 ARG cc_start: 0.8491 (mtp180) cc_final: 0.7364 (mtm-85) REVERT: 0e 37 GLN cc_start: 0.5821 (pt0) cc_final: 0.5579 (pt0) REVERT: 0e 54 GLU cc_start: 0.8046 (tp30) cc_final: 0.7766 (tp30) REVERT: 0e 59 GLN cc_start: 0.8259 (mt0) cc_final: 0.7684 (mt0) REVERT: 0e 112 MET cc_start: 0.5040 (pmm) cc_final: 0.4300 (pmm) REVERT: 0e 124 ASN cc_start: 0.8253 (p0) cc_final: 0.8014 (p0) REVERT: 0e 126 MET cc_start: 0.8879 (tpt) cc_final: 0.8515 (tpt) REVERT: 0e 143 GLU cc_start: 0.9076 (tp30) cc_final: 0.8212 (tp30) REVERT: 0e 147 ILE cc_start: 0.9192 (mt) cc_final: 0.8683 (mt) REVERT: 0e 215 ASN cc_start: 0.8948 (m-40) cc_final: 0.8371 (t0) REVERT: 0e 222 MET cc_start: 0.8367 (mmp) cc_final: 0.6999 (mtm) REVERT: 0f 27 TYR cc_start: 0.8919 (m-80) cc_final: 0.8510 (m-80) REVERT: 0f 54 GLU cc_start: 0.7517 (tp30) cc_final: 0.7205 (tp30) REVERT: 0f 59 GLN cc_start: 0.8336 (mt0) cc_final: 0.7984 (mt0) REVERT: 0f 94 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.8139 (tpt170) REVERT: 0f 105 LYS cc_start: 0.8119 (tmmt) cc_final: 0.7813 (pptt) REVERT: 0f 137 PHE cc_start: 0.8333 (m-80) cc_final: 0.7945 (m-80) REVERT: 0f 143 GLU cc_start: 0.8751 (tp30) cc_final: 0.8111 (tp30) REVERT: 0f 147 ILE cc_start: 0.9129 (mt) cc_final: 0.8528 (mt) REVERT: 0f 153 ASN cc_start: 0.8446 (t0) cc_final: 0.8101 (t0) REVERT: 0f 173 GLN cc_start: 0.8989 (tp40) cc_final: 0.8708 (mm-40) REVERT: 0f 215 ASN cc_start: 0.8704 (m-40) cc_final: 0.8261 (t0) REVERT: 0f 222 MET cc_start: 0.8366 (mmp) cc_final: 0.6833 (mtm) REVERT: 0g 17 ARG cc_start: 0.9088 (tmm-80) cc_final: 0.8528 (tmm-80) REVERT: 0g 18 GLN cc_start: 0.9205 (mt0) cc_final: 0.8794 (mm-40) REVERT: 0g 20 ARG cc_start: 0.8404 (ttt-90) cc_final: 0.8165 (mtp180) REVERT: 0g 59 GLN cc_start: 0.8385 (mt0) cc_final: 0.7897 (mt0) REVERT: 0g 68 ASP cc_start: 0.6152 (t0) cc_final: 0.5720 (t70) REVERT: 0g 102 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.7790 (ttpt) REVERT: 0g 105 LYS cc_start: 0.8737 (tppt) cc_final: 0.8484 (tmmt) REVERT: 0g 106 LEU cc_start: 0.7603 (OUTLIER) cc_final: 0.7377 (mm) REVERT: 0g 140 GLU cc_start: 0.8377 (mm-30) cc_final: 0.8125 (mm-30) REVERT: 0g 143 GLU cc_start: 0.9073 (tp30) cc_final: 0.8322 (tp30) REVERT: 0g 146 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7696 (tt0) REVERT: 0g 209 LYS cc_start: 0.9198 (mptt) cc_final: 0.8732 (mptt) REVERT: 0g 214 LYS cc_start: 0.9694 (tttt) cc_final: 0.9220 (tptt) REVERT: 0g 215 ASN cc_start: 0.8618 (m-40) cc_final: 0.8142 (t0) REVERT: 0g 220 GLU cc_start: 0.8695 (tp30) cc_final: 0.8399 (tp30) REVERT: 0g 222 MET cc_start: 0.8336 (mmp) cc_final: 0.6669 (mtm) REVERT: 0g 266 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8713 (mm-30) REVERT: 0h 36 TYR cc_start: 0.7194 (m-10) cc_final: 0.6894 (m-10) REVERT: 0h 59 GLN cc_start: 0.8477 (mt0) cc_final: 0.7893 (mt0) REVERT: 0h 102 LYS cc_start: 0.8582 (tppt) cc_final: 0.8001 (ttpp) REVERT: 0h 112 MET cc_start: 0.6946 (ppp) cc_final: 0.6693 (ppp) REVERT: 0h 117 MET cc_start: 0.7146 (ttp) cc_final: 0.6414 (tmm) REVERT: 0h 126 MET cc_start: 0.8706 (tpt) cc_final: 0.8406 (tpt) REVERT: 0h 137 PHE cc_start: 0.8796 (m-80) cc_final: 0.8289 (m-10) REVERT: 0h 143 GLU cc_start: 0.8851 (tp30) cc_final: 0.8387 (tp30) REVERT: 0h 144 LEU cc_start: 0.9503 (mp) cc_final: 0.9257 (mm) REVERT: 0h 146 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7689 (tt0) REVERT: 0h 147 ILE cc_start: 0.9197 (mt) cc_final: 0.8413 (mt) REVERT: 0h 153 ASN cc_start: 0.8420 (t0) cc_final: 0.8195 (t0) REVERT: 0h 179 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7716 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7790 (m-40) cc_final: 0.7151 (m-40) REVERT: 0h 215 ASN cc_start: 0.8887 (m-40) cc_final: 0.8037 (t0) REVERT: 0h 224 PHE cc_start: 0.8345 (t80) cc_final: 0.8143 (t80) REVERT: 0h 248 GLU cc_start: 0.6818 (tm-30) cc_final: 0.6616 (tm-30) REVERT: 0i 27 TYR cc_start: 0.8937 (m-80) cc_final: 0.8590 (m-80) REVERT: 0i 59 GLN cc_start: 0.8524 (mt0) cc_final: 0.8095 (mt0) REVERT: 0i 102 LYS cc_start: 0.8247 (tptp) cc_final: 0.7980 (ttpt) REVERT: 0i 105 LYS cc_start: 0.8873 (tppt) cc_final: 0.8212 (ttpt) REVERT: 0i 117 MET cc_start: 0.6626 (ttp) cc_final: 0.5897 (ttp) REVERT: 0i 143 GLU cc_start: 0.8823 (tp30) cc_final: 0.8476 (tp30) REVERT: 0i 144 LEU cc_start: 0.9652 (mt) cc_final: 0.9350 (tt) REVERT: 0i 147 ILE cc_start: 0.9375 (mt) cc_final: 0.9102 (mt) REVERT: 0i 162 ARG cc_start: 0.8875 (ttm110) cc_final: 0.8000 (tpp80) REVERT: 0i 173 GLN cc_start: 0.9016 (tp40) cc_final: 0.8727 (mm110) REVERT: 0i 176 ASN cc_start: 0.8770 (t0) cc_final: 0.8491 (t0) REVERT: 0i 213 GLN cc_start: 0.9221 (tp40) cc_final: 0.8408 (tp40) REVERT: 0i 215 ASN cc_start: 0.9094 (m-40) cc_final: 0.8147 (t0) REVERT: 0i 248 GLU cc_start: 0.7746 (tp30) cc_final: 0.7516 (tp30) REVERT: 0i 257 PHE cc_start: 0.8056 (m-80) cc_final: 0.7601 (m-80) REVERT: 0i 260 SER cc_start: 0.8427 (m) cc_final: 0.7594 (t) REVERT: 0i 266 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8809 (mm-30) REVERT: 0j 14 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8397 (mm-30) REVERT: 0j 17 ARG cc_start: 0.8932 (tmm-80) cc_final: 0.8225 (tmm-80) REVERT: 0j 54 GLU cc_start: 0.8472 (tp30) cc_final: 0.7845 (tp30) REVERT: 0j 59 GLN cc_start: 0.8505 (mt0) cc_final: 0.8077 (mt0) REVERT: 0j 105 LYS cc_start: 0.8841 (tppt) cc_final: 0.8450 (tttt) REVERT: 0j 117 MET cc_start: 0.6344 (ttp) cc_final: 0.5397 (ttp) REVERT: 0j 126 MET cc_start: 0.8608 (tpt) cc_final: 0.8322 (tpp) REVERT: 0j 143 GLU cc_start: 0.8936 (tp30) cc_final: 0.7921 (tp30) REVERT: 0j 144 LEU cc_start: 0.9555 (mp) cc_final: 0.9328 (mm) REVERT: 0j 147 ILE cc_start: 0.9194 (mt) cc_final: 0.8683 (mt) REVERT: 0j 153 ASN cc_start: 0.8338 (t0) cc_final: 0.8066 (t0) REVERT: 0j 166 ASN cc_start: 0.8584 (m-40) cc_final: 0.8271 (m-40) REVERT: 0j 181 ASN cc_start: 0.7353 (m-40) cc_final: 0.7122 (m-40) REVERT: 0j 200 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8451 (mmtt) REVERT: 0j 214 LYS cc_start: 0.9632 (tptt) cc_final: 0.9402 (tptt) REVERT: 0j 215 ASN cc_start: 0.8704 (m-40) cc_final: 0.8267 (t0) REVERT: 0j 222 MET cc_start: 0.8082 (mmp) cc_final: 0.6806 (mtm) REVERT: 0k 54 GLU cc_start: 0.8134 (tp30) cc_final: 0.7216 (tp30) REVERT: 0k 58 HIS cc_start: 0.8554 (m90) cc_final: 0.8163 (m90) REVERT: 0k 59 GLN cc_start: 0.8343 (mt0) cc_final: 0.8008 (mt0) REVERT: 0k 107 TYR cc_start: 0.6916 (t80) cc_final: 0.6416 (t80) REVERT: 0k 117 MET cc_start: 0.6933 (OUTLIER) cc_final: 0.6241 (tmm) REVERT: 0k 126 MET cc_start: 0.8835 (tpt) cc_final: 0.8380 (tpp) REVERT: 0k 143 GLU cc_start: 0.8957 (tp30) cc_final: 0.8062 (tp30) REVERT: 0k 147 ILE cc_start: 0.9190 (mt) cc_final: 0.8700 (mt) REVERT: 0k 173 GLN cc_start: 0.9202 (tp40) cc_final: 0.8874 (mm-40) REVERT: 0k 215 ASN cc_start: 0.8728 (m-40) cc_final: 0.8156 (t0) REVERT: 0k 222 MET cc_start: 0.8349 (mmp) cc_final: 0.6959 (mtm) REVERT: 0k 261 ARG cc_start: 0.8143 (mmt-90) cc_final: 0.7819 (mmt180) REVERT: 0l 13 ASN cc_start: 0.7653 (t0) cc_final: 0.7268 (t0) REVERT: 0l 105 LYS cc_start: 0.8928 (tppt) cc_final: 0.8457 (pttt) REVERT: 0l 140 GLU cc_start: 0.8263 (mm-30) cc_final: 0.7918 (mm-30) REVERT: 0l 143 GLU cc_start: 0.8912 (tp30) cc_final: 0.8224 (tp30) REVERT: 0l 144 LEU cc_start: 0.9684 (mt) cc_final: 0.9445 (mt) REVERT: 0l 147 ILE cc_start: 0.9299 (mt) cc_final: 0.8513 (mt) REVERT: 0l 173 GLN cc_start: 0.9153 (tp40) cc_final: 0.8918 (mm110) REVERT: 0l 215 ASN cc_start: 0.8873 (m-40) cc_final: 0.8085 (t0) REVERT: 0l 222 MET cc_start: 0.8560 (mmp) cc_final: 0.7129 (mtm) REVERT: 0l 267 LYS cc_start: 0.7964 (mmtt) cc_final: 0.7305 (mmtt) REVERT: 0A 7 GLN cc_start: 0.9196 (mm-40) cc_final: 0.8614 (mm-40) REVERT: 0A 52 GLU cc_start: 0.8295 (tt0) cc_final: 0.7959 (mt-10) REVERT: 0A 159 THR cc_start: 0.8044 (OUTLIER) cc_final: 0.6057 (p) REVERT: 0A 281 ILE cc_start: 0.9101 (mt) cc_final: 0.8797 (mt) REVERT: 0B 7 GLN cc_start: 0.9450 (mm110) cc_final: 0.9158 (mm-40) REVERT: 0B 13 GLU cc_start: 0.8640 (mt-10) cc_final: 0.8325 (mt-10) REVERT: 0B 57 ARG cc_start: 0.8813 (mmm-85) cc_final: 0.8226 (mmm-85) REVERT: 0B 61 MET cc_start: 0.6009 (mmm) cc_final: 0.5516 (mmm) REVERT: 0B 82 ILE cc_start: 0.9283 (tt) cc_final: 0.8892 (tp) REVERT: 0B 159 THR cc_start: 0.7304 (OUTLIER) cc_final: 0.5330 (p) REVERT: 0B 281 ILE cc_start: 0.9338 (mt) cc_final: 0.8628 (mt) REVERT: 0B 288 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8558 (tt) REVERT: 0C 7 GLN cc_start: 0.8883 (mm-40) cc_final: 0.8633 (mt0) REVERT: 0C 9 ARG cc_start: 0.8778 (OUTLIER) cc_final: 0.8345 (ptm160) REVERT: 0C 26 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7676 (tm-30) REVERT: 0C 36 PHE cc_start: 0.8250 (m-10) cc_final: 0.8024 (m-10) REVERT: 0C 50 ILE cc_start: 0.9263 (tp) cc_final: 0.8970 (tp) REVERT: 0C 53 THR cc_start: 0.8860 (OUTLIER) cc_final: 0.8616 (p) REVERT: 0C 61 MET cc_start: 0.5930 (mmm) cc_final: 0.5158 (mmm) REVERT: 0C 79 TRP cc_start: 0.8456 (t60) cc_final: 0.7981 (t60) REVERT: 0C 159 THR cc_start: 0.7703 (OUTLIER) cc_final: 0.5784 (p) REVERT: 0C 192 GLN cc_start: 0.5251 (OUTLIER) cc_final: 0.4066 (tm-30) REVERT: 0C 285 MET cc_start: 0.8080 (mmm) cc_final: 0.6991 (mmm) REVERT: 0C 286 GLN cc_start: 0.8830 (mm-40) cc_final: 0.8551 (mm-40) REVERT: 0D 14 MET cc_start: 0.9048 (tmm) cc_final: 0.8336 (tmm) REVERT: 0D 57 ARG cc_start: 0.8652 (mmm-85) cc_final: 0.7588 (tpt-90) REVERT: 0D 61 MET cc_start: 0.6279 (mmm) cc_final: 0.5785 (mmm) REVERT: 0D 74 PHE cc_start: 0.8455 (t80) cc_final: 0.8098 (t80) REVERT: 0D 75 HIS cc_start: 0.8776 (t-90) cc_final: 0.7981 (t-90) REVERT: 0D 79 TRP cc_start: 0.8456 (t60) cc_final: 0.7793 (t60) REVERT: 0D 83 ASN cc_start: 0.8379 (m-40) cc_final: 0.8017 (m110) REVERT: 0D 139 LYS cc_start: 0.7801 (mmtt) cc_final: 0.7018 (mmmt) REVERT: 0D 159 THR cc_start: 0.7693 (OUTLIER) cc_final: 0.5943 (p) REVERT: 0D 281 ILE cc_start: 0.9273 (mt) cc_final: 0.8776 (mt) REVERT: 0D 285 MET cc_start: 0.8262 (mmm) cc_final: 0.7865 (mmm) REVERT: 0E 9 ARG cc_start: 0.8057 (mtm110) cc_final: 0.7487 (ptm-80) REVERT: 0E 13 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8087 (mp0) REVERT: 0E 57 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.7748 (tpt-90) REVERT: 0E 60 TYR cc_start: 0.7256 (t80) cc_final: 0.6089 (t80) REVERT: 0E 81 MET cc_start: 0.9262 (OUTLIER) cc_final: 0.8972 (ttm) REVERT: 0E 212 THR cc_start: 0.8715 (m) cc_final: 0.8476 (p) REVERT: 0E 281 ILE cc_start: 0.9189 (mt) cc_final: 0.8664 (mt) REVERT: 0E 285 MET cc_start: 0.7855 (mmm) cc_final: 0.7172 (mmm) REVERT: 0F 7 GLN cc_start: 0.8554 (mm-40) cc_final: 0.7430 (mm-40) REVERT: 0F 57 ARG cc_start: 0.8625 (mmm-85) cc_final: 0.8304 (mmm-85) REVERT: 0F 60 TYR cc_start: 0.8120 (OUTLIER) cc_final: 0.7897 (t80) REVERT: 0F 82 ILE cc_start: 0.9181 (OUTLIER) cc_final: 0.8834 (tp) REVERT: 0F 159 THR cc_start: 0.7844 (OUTLIER) cc_final: 0.5777 (p) REVERT: 0F 281 ILE cc_start: 0.8994 (mt) cc_final: 0.8631 (mt) REVERT: 0G 22 LEU cc_start: 0.6752 (mt) cc_final: 0.6496 (mt) REVERT: 0G 27 LYS cc_start: 0.9057 (ptpp) cc_final: 0.8777 (ptpp) REVERT: 0G 60 TYR cc_start: 0.7410 (t80) cc_final: 0.6982 (t80) REVERT: 0G 74 PHE cc_start: 0.8803 (t80) cc_final: 0.8273 (t80) REVERT: 0G 81 MET cc_start: 0.8981 (ttm) cc_final: 0.8756 (ttp) REVERT: 0G 82 ILE cc_start: 0.9024 (OUTLIER) cc_final: 0.8794 (mm) REVERT: 0G 94 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7810 (mm-30) REVERT: 0G 281 ILE cc_start: 0.9260 (mt) cc_final: 0.9008 (mt) REVERT: 0H 9 ARG cc_start: 0.8726 (ptm160) cc_final: 0.8195 (ptm-80) REVERT: 0H 57 ARG cc_start: 0.8731 (mmm-85) cc_final: 0.7989 (mmm160) REVERT: 0H 61 MET cc_start: 0.6422 (mmm) cc_final: 0.5910 (mmm) REVERT: 0H 79 TRP cc_start: 0.8414 (t60) cc_final: 0.8199 (t60) REVERT: 0H 82 ILE cc_start: 0.9204 (OUTLIER) cc_final: 0.8515 (tp) REVERT: 0H 83 ASN cc_start: 0.8712 (m-40) cc_final: 0.8397 (m110) REVERT: 0H 90 LEU cc_start: 0.9172 (tp) cc_final: 0.8523 (tt) REVERT: 0H 123 ASP cc_start: 0.7849 (m-30) cc_final: 0.7564 (m-30) REVERT: 0H 159 THR cc_start: 0.7595 (OUTLIER) cc_final: 0.5833 (p) REVERT: 0H 249 ASP cc_start: 0.8485 (p0) cc_final: 0.8173 (p0) REVERT: 0H 281 ILE cc_start: 0.9374 (mt) cc_final: 0.8760 (mt) REVERT: 0H 285 MET cc_start: 0.8178 (mmm) cc_final: 0.7900 (mmm) REVERT: 0I 14 MET cc_start: 0.8502 (tmm) cc_final: 0.8243 (tmm) REVERT: 0I 26 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7735 (tm-30) REVERT: 0I 55 PHE cc_start: 0.8557 (t80) cc_final: 0.8305 (t80) REVERT: 0I 61 MET cc_start: 0.6337 (tmm) cc_final: 0.5897 (tmm) REVERT: 0I 79 TRP cc_start: 0.8453 (t60) cc_final: 0.7939 (t60) REVERT: 0I 278 GLU cc_start: 0.7283 (tt0) cc_final: 0.6887 (tt0) REVERT: 0I 281 ILE cc_start: 0.9224 (mt) cc_final: 0.8649 (mt) REVERT: 0I 282 PHE cc_start: 0.8814 (m-10) cc_final: 0.8462 (m-10) REVERT: 0I 285 MET cc_start: 0.8384 (mmm) cc_final: 0.7749 (mmm) REVERT: 0J 9 ARG cc_start: 0.8808 (mtm110) cc_final: 0.8377 (ptp-110) REVERT: 0J 14 MET cc_start: 0.8642 (tmm) cc_final: 0.8312 (tmm) REVERT: 0J 57 ARG cc_start: 0.8528 (mmm-85) cc_final: 0.8323 (mmm-85) REVERT: 0J 61 MET cc_start: 0.6531 (mmm) cc_final: 0.6213 (mmm) REVERT: 0J 79 TRP cc_start: 0.8551 (t60) cc_final: 0.8061 (t60) REVERT: 0J 94 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7709 (mm-30) REVERT: 0J 281 ILE cc_start: 0.9140 (mt) cc_final: 0.8680 (mt) REVERT: 0J 285 MET cc_start: 0.8205 (mmm) cc_final: 0.7901 (mmm) REVERT: 0K 57 ARG cc_start: 0.8410 (mmm-85) cc_final: 0.8159 (mmm-85) REVERT: 0K 79 TRP cc_start: 0.8382 (t60) cc_final: 0.7881 (t60) REVERT: 0K 87 PHE cc_start: 0.8002 (m-10) cc_final: 0.7708 (m-10) REVERT: 0K 94 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7390 (mm-30) REVERT: 0K 159 THR cc_start: 0.7908 (OUTLIER) cc_final: 0.5790 (p) REVERT: 0K 192 GLN cc_start: 0.5426 (OUTLIER) cc_final: 0.4662 (pp30) REVERT: 0K 272 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7188 (tm-30) REVERT: 0K 280 ARG cc_start: 0.8484 (ttt180) cc_final: 0.8269 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9249 (mt) cc_final: 0.8338 (mt) REVERT: 0K 285 MET cc_start: 0.8200 (mmm) cc_final: 0.7560 (mmm) REVERT: 0L 27 LYS cc_start: 0.8700 (ptpp) cc_final: 0.8404 (pttm) REVERT: 0L 57 ARG cc_start: 0.8549 (mmm-85) cc_final: 0.7586 (tpp80) REVERT: 0L 60 TYR cc_start: 0.7489 (OUTLIER) cc_final: 0.7228 (t80) REVERT: 0L 159 THR cc_start: 0.7783 (OUTLIER) cc_final: 0.5803 (p) REVERT: 0L 160 ASP cc_start: 0.7343 (m-30) cc_final: 0.6958 (m-30) REVERT: 0L 281 ILE cc_start: 0.9128 (mt) cc_final: 0.8188 (mt) REVERT: 0L 285 MET cc_start: 0.8056 (mmm) cc_final: 0.7382 (mmm) REVERT: A 39 MET cc_start: 0.8548 (mmp) cc_final: 0.8280 (mmt) REVERT: A 64 MET cc_start: 0.5534 (ptt) cc_final: 0.4953 (ptt) REVERT: C 39 MET cc_start: 0.8982 (OUTLIER) cc_final: 0.8720 (ttp) REVERT: C 41 LYS cc_start: 0.9096 (mttm) cc_final: 0.8671 (mmtp) REVERT: D 38 LYS cc_start: 0.8894 (mmmt) cc_final: 0.8300 (mmmt) REVERT: D 41 LYS cc_start: 0.8687 (mttt) cc_final: 0.8318 (mtmt) REVERT: E 39 MET cc_start: 0.8824 (ptt) cc_final: 0.8482 (ptm) REVERT: F 38 LYS cc_start: 0.9206 (tttm) cc_final: 0.8816 (tmmt) REVERT: F 60 TRP cc_start: 0.7878 (t60) cc_final: 0.7246 (t60) REVERT: G 64 MET cc_start: 0.5303 (ptt) cc_final: 0.4837 (ptt) REVERT: H 41 LYS cc_start: 0.8127 (mttt) cc_final: 0.7918 (mttt) REVERT: H 46 LEU cc_start: 0.9643 (mt) cc_final: 0.9380 (mt) REVERT: H 47 ASN cc_start: 0.9225 (m-40) cc_final: 0.8990 (m110) REVERT: I 60 TRP cc_start: 0.7865 (OUTLIER) cc_final: 0.7460 (t60) REVERT: J 40 ASN cc_start: 0.8610 (m-40) cc_final: 0.8222 (m-40) REVERT: J 48 GLU cc_start: 0.8980 (pp20) cc_final: 0.8519 (pp20) REVERT: K 16 MET cc_start: 0.6864 (mmm) cc_final: 0.6383 (mmm) REVERT: L 47 ASN cc_start: 0.8936 (m110) cc_final: 0.8553 (m-40) REVERT: M 36 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8531 (mp) REVERT: M 38 LYS cc_start: 0.8846 (mttt) cc_final: 0.8619 (mmmt) REVERT: M 40 ASN cc_start: 0.8721 (m-40) cc_final: 0.8233 (m-40) REVERT: M 45 TYR cc_start: 0.8457 (m-10) cc_final: 0.8055 (m-10) REVERT: M 60 TRP cc_start: 0.7338 (OUTLIER) cc_final: 0.6722 (t60) REVERT: O 39 MET cc_start: 0.9000 (mtp) cc_final: 0.8786 (mtp) REVERT: O 56 LEU cc_start: 0.7076 (mm) cc_final: 0.6729 (mt) REVERT: O 60 TRP cc_start: 0.7900 (t60) cc_final: 0.7396 (t60) REVERT: P 36 LEU cc_start: 0.9134 (mm) cc_final: 0.8661 (mt) REVERT: P 64 MET cc_start: 0.5558 (OUTLIER) cc_final: 0.4914 (ptt) REVERT: Q 39 MET cc_start: 0.8740 (ptm) cc_final: 0.8396 (ptm) REVERT: R 40 ASN cc_start: 0.8711 (m-40) cc_final: 0.8269 (m-40) REVERT: R 60 TRP cc_start: 0.8105 (t60) cc_final: 0.7877 (t60) REVERT: U 60 TRP cc_start: 0.8218 (t60) cc_final: 0.7707 (t60) REVERT: U 61 ASN cc_start: 0.7814 (m110) cc_final: 0.7569 (m110) REVERT: V 36 LEU cc_start: 0.8991 (mt) cc_final: 0.8753 (mt) REVERT: V 38 LYS cc_start: 0.8527 (mmmt) cc_final: 0.8231 (mmmt) REVERT: V 64 MET cc_start: 0.4548 (ptt) cc_final: 0.4045 (ptt) REVERT: X 38 LYS cc_start: 0.9220 (tptt) cc_final: 0.8684 (ttpp) REVERT: X 39 MET cc_start: 0.8773 (mtp) cc_final: 0.8536 (mtp) REVERT: X 41 LYS cc_start: 0.9127 (mtpt) cc_final: 0.8848 (mmmm) REVERT: a 38 LYS cc_start: 0.9258 (tptt) cc_final: 0.8982 (tmmt) REVERT: d 38 LYS cc_start: 0.9098 (tptt) cc_final: 0.8737 (ttpp) REVERT: d 41 LYS cc_start: 0.9427 (mmtp) cc_final: 0.9221 (tptt) REVERT: e 36 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8540 (mt) REVERT: e 38 LYS cc_start: 0.8935 (mttt) cc_final: 0.8668 (mmmt) REVERT: e 40 ASN cc_start: 0.8831 (m-40) cc_final: 0.8386 (m-40) REVERT: e 44 HIS cc_start: 0.8945 (t-90) cc_final: 0.8647 (t-90) REVERT: e 45 TYR cc_start: 0.8418 (m-10) cc_final: 0.8129 (m-10) REVERT: f 38 LYS cc_start: 0.9151 (tttp) cc_final: 0.8770 (tttp) REVERT: f 47 ASN cc_start: 0.9037 (m-40) cc_final: 0.8812 (m110) REVERT: g 24 TYR cc_start: 0.7121 (p90) cc_final: 0.6851 (p90) REVERT: g 38 LYS cc_start: 0.9281 (tptt) cc_final: 0.8963 (ttpp) REVERT: g 39 MET cc_start: 0.8965 (mtp) cc_final: 0.8259 (mtp) REVERT: g 56 LEU cc_start: 0.7309 (mm) cc_final: 0.6894 (tt) REVERT: h 36 LEU cc_start: 0.9173 (mt) cc_final: 0.8834 (mt) REVERT: h 40 ASN cc_start: 0.8687 (m-40) cc_final: 0.8332 (m-40) outliers start: 462 outliers final: 355 residues processed: 3517 average time/residue: 0.6837 time to fit residues: 4022.0826 Evaluate side-chains 3653 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 3263 time to evaluate : 6.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 37 GLN Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 157 THR Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 172 LYS Chi-restraints excluded: chain 0a residue 176 ASN Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 227 ILE Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0a residue 269 ASN Chi-restraints excluded: chain 0b residue 51 SER Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 172 LYS Chi-restraints excluded: chain 0b residue 179 GLU Chi-restraints excluded: chain 0b residue 191 LEU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 214 LYS Chi-restraints excluded: chain 0b residue 275 ASN Chi-restraints excluded: chain 0c residue 26 HIS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 66 TYR Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 94 ARG Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 146 GLU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 227 ILE Chi-restraints excluded: chain 0d residue 26 HIS Chi-restraints excluded: chain 0d residue 42 GLU Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 157 THR Chi-restraints excluded: chain 0d residue 189 GLU Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 253 SER Chi-restraints excluded: chain 0e residue 26 HIS Chi-restraints excluded: chain 0e residue 28 LEU Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 47 THR Chi-restraints excluded: chain 0e residue 94 ARG Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 157 THR Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 179 GLU Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 186 PHE Chi-restraints excluded: chain 0e residue 197 GLU Chi-restraints excluded: chain 0e residue 227 ILE Chi-restraints excluded: chain 0e residue 274 LEU Chi-restraints excluded: chain 0f residue 72 SER Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 94 ARG Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 164 ASN Chi-restraints excluded: chain 0f residue 172 LYS Chi-restraints excluded: chain 0f residue 176 ASN Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 274 LEU Chi-restraints excluded: chain 0f residue 284 ILE Chi-restraints excluded: chain 0g residue 26 HIS Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 94 ARG Chi-restraints excluded: chain 0g residue 102 LYS Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 144 LEU Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 157 THR Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 172 LYS Chi-restraints excluded: chain 0g residue 176 ASN Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 210 LEU Chi-restraints excluded: chain 0g residue 227 ILE Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0g residue 253 SER Chi-restraints excluded: chain 0g residue 260 SER Chi-restraints excluded: chain 0h residue 26 HIS Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 172 LYS Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 202 ASP Chi-restraints excluded: chain 0h residue 220 GLU Chi-restraints excluded: chain 0h residue 252 SER Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 268 ILE Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 26 HIS Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 66 TYR Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 157 THR Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 172 LYS Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 191 LEU Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0j residue 34 LEU Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 227 ILE Chi-restraints excluded: chain 0j residue 259 LYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0j residue 268 ILE Chi-restraints excluded: chain 0j residue 274 LEU Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 47 THR Chi-restraints excluded: chain 0k residue 92 VAL Chi-restraints excluded: chain 0k residue 117 MET Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 176 ASN Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 274 LEU Chi-restraints excluded: chain 0l residue 12 ILE Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 157 THR Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 274 LEU Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 119 ASN Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 204 THR Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 288 LEU Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 60 TYR Chi-restraints excluded: chain 0B residue 75 HIS Chi-restraints excluded: chain 0B residue 78 THR Chi-restraints excluded: chain 0B residue 80 LEU Chi-restraints excluded: chain 0B residue 101 LEU Chi-restraints excluded: chain 0B residue 116 THR Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 217 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0B residue 288 LEU Chi-restraints excluded: chain 0C residue 9 ARG Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 247 VAL Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 78 THR Chi-restraints excluded: chain 0D residue 81 MET Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 120 ASP Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0D residue 277 ILE Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 74 PHE Chi-restraints excluded: chain 0E residue 81 MET Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 216 THR Chi-restraints excluded: chain 0E residue 278 GLU Chi-restraints excluded: chain 0E residue 288 LEU Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 60 TYR Chi-restraints excluded: chain 0F residue 64 ILE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 81 MET Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 102 GLU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 120 ASP Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 167 LEU Chi-restraints excluded: chain 0F residue 204 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 82 ILE Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 120 ASP Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0G residue 277 ILE Chi-restraints excluded: chain 0G residue 288 LEU Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 78 THR Chi-restraints excluded: chain 0H residue 82 ILE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 120 ASP Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 204 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 260 THR Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 74 PHE Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 119 ASN Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 204 THR Chi-restraints excluded: chain 0I residue 213 THR Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 74 PHE Chi-restraints excluded: chain 0J residue 75 HIS Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 81 MET Chi-restraints excluded: chain 0J residue 104 THR Chi-restraints excluded: chain 0J residue 116 THR Chi-restraints excluded: chain 0J residue 133 THR Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 167 LEU Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 261 GLN Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 204 THR Chi-restraints excluded: chain 0K residue 213 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 288 LEU Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 60 TYR Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 102 GLU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 116 THR Chi-restraints excluded: chain 0L residue 143 THR Chi-restraints excluded: chain 0L residue 159 THR Chi-restraints excluded: chain 0L residue 167 LEU Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 204 THR Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 288 LEU Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 60 TRP Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 46 LEU Chi-restraints excluded: chain G residue 59 GLU Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 35 LEU Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 39 MET Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 39 MET Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 37 GLU Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 60 TRP Chi-restraints excluded: chain P residue 64 MET Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 LYS Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 34 THR Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 59 GLU Chi-restraints excluded: chain d residue 60 TRP Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain f residue 46 LEU Chi-restraints excluded: chain g residue 61 ASN Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 60 TRP Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 35 LEU Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 37 GLU Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 522 optimal weight: 1.9990 chunk 337 optimal weight: 1.9990 chunk 504 optimal weight: 0.8980 chunk 254 optimal weight: 0.9980 chunk 165 optimal weight: 6.9990 chunk 163 optimal weight: 2.9990 chunk 536 optimal weight: 0.5980 chunk 575 optimal weight: 0.8980 chunk 417 optimal weight: 0.9990 chunk 78 optimal weight: 5.9990 chunk 663 optimal weight: 0.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 37 GLN 0a 59 GLN ** 0a 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 58 HIS 0f 32 GLN ** 0f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 176 ASN ** 0h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 37 GLN ** 0i 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 151 ASN ** 0j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 176 ASN 0k 211 ASN 0l 32 GLN ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 54 HIS 0B 192 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 192 GLN 0H 261 GLN ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN 0I 261 GLN ** 0J 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 75 HIS ** 0J 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN ** 0K 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0L 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 54 ASN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 54 ASN ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 54 ASN K 40 ASN ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 54 ASN ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 54 ASN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 61 ASN ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN e 61 ASN i 40 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7334 moved from start: 0.6013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 72960 Z= 0.267 Angle : 0.754 16.673 98640 Z= 0.391 Chirality : 0.045 0.222 10824 Planarity : 0.004 0.100 12816 Dihedral : 5.501 27.363 9593 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 24.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.36 % Favored : 91.64 % Rotamer: Outliers : 6.09 % Allowed : 26.11 % Favored : 67.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.09), residues: 8736 helix: 0.36 (0.08), residues: 3948 sheet: -3.35 (0.11), residues: 1704 loop : -1.79 (0.12), residues: 3084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.083 0.002 TRP0L 79 HIS 0.013 0.002 HIS0J 75 PHE 0.031 0.002 PHE0C 59 TYR 0.030 0.002 TYR0a 282 ARG 0.013 0.001 ARG0e 162 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3791 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 3320 time to evaluate : 6.354 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 23 TRP cc_start: 0.8452 (m100) cc_final: 0.6933 (m100) REVERT: 0a 42 GLU cc_start: 0.8055 (tt0) cc_final: 0.7700 (tt0) REVERT: 0a 59 GLN cc_start: 0.8288 (mt0) cc_final: 0.7849 (mt0) REVERT: 0a 60 PHE cc_start: 0.8922 (m-10) cc_final: 0.8688 (m-10) REVERT: 0a 102 LYS cc_start: 0.8505 (tppt) cc_final: 0.8161 (ttpt) REVERT: 0a 143 GLU cc_start: 0.8994 (tp30) cc_final: 0.8436 (tp30) REVERT: 0a 145 LYS cc_start: 0.9155 (OUTLIER) cc_final: 0.7935 (ttmm) REVERT: 0a 147 ILE cc_start: 0.9145 (mt) cc_final: 0.8794 (mt) REVERT: 0a 214 LYS cc_start: 0.9675 (tttt) cc_final: 0.9448 (tptt) REVERT: 0a 215 ASN cc_start: 0.8821 (m-40) cc_final: 0.8425 (t0) REVERT: 0a 217 VAL cc_start: 0.9140 (t) cc_final: 0.8909 (p) REVERT: 0a 220 GLU cc_start: 0.8676 (tp30) cc_final: 0.8386 (tp30) REVERT: 0a 260 SER cc_start: 0.8514 (OUTLIER) cc_final: 0.8191 (t) REVERT: 0a 270 GLU cc_start: 0.7592 (mt-10) cc_final: 0.7305 (pt0) REVERT: 0b 20 ARG cc_start: 0.8862 (mtm180) cc_final: 0.7990 (mpp80) REVERT: 0b 27 TYR cc_start: 0.9021 (m-80) cc_final: 0.8797 (m-80) REVERT: 0b 59 GLN cc_start: 0.8378 (mt0) cc_final: 0.8023 (mt0) REVERT: 0b 102 LYS cc_start: 0.8533 (tppt) cc_final: 0.8194 (ttpp) REVERT: 0b 137 PHE cc_start: 0.8579 (m-80) cc_final: 0.8340 (m-10) REVERT: 0b 141 LEU cc_start: 0.9207 (mt) cc_final: 0.8822 (mt) REVERT: 0b 181 ASN cc_start: 0.7694 (m-40) cc_final: 0.7024 (m-40) REVERT: 0b 215 ASN cc_start: 0.8917 (m-40) cc_final: 0.8069 (t0) REVERT: 0b 260 SER cc_start: 0.8761 (m) cc_final: 0.8229 (t) REVERT: 0c 23 TRP cc_start: 0.8404 (m100) cc_final: 0.7749 (m100) REVERT: 0c 27 TYR cc_start: 0.8968 (m-80) cc_final: 0.7945 (m-80) REVERT: 0c 32 GLN cc_start: 0.8755 (OUTLIER) cc_final: 0.8424 (mp10) REVERT: 0c 102 LYS cc_start: 0.8407 (tppt) cc_final: 0.8079 (ttpt) REVERT: 0c 106 LEU cc_start: 0.8034 (OUTLIER) cc_final: 0.7668 (mm) REVERT: 0c 117 MET cc_start: 0.7631 (mtt) cc_final: 0.7280 (mtm) REVERT: 0c 143 GLU cc_start: 0.9084 (tp30) cc_final: 0.8402 (tp30) REVERT: 0c 147 ILE cc_start: 0.9247 (mt) cc_final: 0.8422 (mt) REVERT: 0c 176 ASN cc_start: 0.8916 (t0) cc_final: 0.8711 (t0) REVERT: 0c 181 ASN cc_start: 0.7683 (m-40) cc_final: 0.7455 (m-40) REVERT: 0c 213 GLN cc_start: 0.9328 (tp40) cc_final: 0.9042 (tp40) REVERT: 0c 215 ASN cc_start: 0.8704 (m-40) cc_final: 0.8114 (t0) REVERT: 0c 222 MET cc_start: 0.7764 (mmp) cc_final: 0.5768 (mtp) REVERT: 0c 229 ASN cc_start: 0.7535 (t0) cc_final: 0.7264 (p0) REVERT: 0c 248 GLU cc_start: 0.7118 (tp30) cc_final: 0.6863 (tp30) REVERT: 0c 261 ARG cc_start: 0.7894 (mmt-90) cc_final: 0.7672 (mmt-90) REVERT: 0c 267 LYS cc_start: 0.8261 (mttm) cc_final: 0.7960 (mmtt) REVERT: 0d 59 GLN cc_start: 0.8443 (mt0) cc_final: 0.8069 (mp10) REVERT: 0d 106 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.7537 (mm) REVERT: 0d 137 PHE cc_start: 0.8073 (m-80) cc_final: 0.7204 (m-80) REVERT: 0d 143 GLU cc_start: 0.8901 (tp30) cc_final: 0.8132 (tp30) REVERT: 0d 147 ILE cc_start: 0.9149 (mt) cc_final: 0.8638 (mt) REVERT: 0d 166 ASN cc_start: 0.8708 (m-40) cc_final: 0.8423 (m-40) REVERT: 0d 173 GLN cc_start: 0.9153 (tp40) cc_final: 0.8824 (mm-40) REVERT: 0d 176 ASN cc_start: 0.8451 (t0) cc_final: 0.8130 (t0) REVERT: 0d 214 LYS cc_start: 0.9691 (tptt) cc_final: 0.9296 (tptt) REVERT: 0d 215 ASN cc_start: 0.8814 (m-40) cc_final: 0.8146 (t0) REVERT: 0d 266 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8710 (mm-30) REVERT: 0d 267 LYS cc_start: 0.7799 (mmtt) cc_final: 0.7519 (mmtt) REVERT: 0e 20 ARG cc_start: 0.8543 (mtp180) cc_final: 0.8338 (mtm-85) REVERT: 0e 36 TYR cc_start: 0.7315 (m-10) cc_final: 0.6663 (m-10) REVERT: 0e 37 GLN cc_start: 0.5988 (pt0) cc_final: 0.5648 (pt0) REVERT: 0e 59 GLN cc_start: 0.8187 (mt0) cc_final: 0.7877 (mt0) REVERT: 0e 112 MET cc_start: 0.5244 (pmm) cc_final: 0.4567 (pmm) REVERT: 0e 124 ASN cc_start: 0.8260 (p0) cc_final: 0.8033 (p0) REVERT: 0e 126 MET cc_start: 0.8861 (tpt) cc_final: 0.8509 (tpt) REVERT: 0e 143 GLU cc_start: 0.9094 (tp30) cc_final: 0.8213 (tp30) REVERT: 0e 147 ILE cc_start: 0.9295 (mt) cc_final: 0.8713 (mt) REVERT: 0e 215 ASN cc_start: 0.8972 (m-40) cc_final: 0.8384 (t0) REVERT: 0f 27 TYR cc_start: 0.8936 (m-80) cc_final: 0.8542 (m-80) REVERT: 0f 36 TYR cc_start: 0.8026 (m-10) cc_final: 0.7513 (m-10) REVERT: 0f 54 GLU cc_start: 0.7612 (tp30) cc_final: 0.6880 (tp30) REVERT: 0f 59 GLN cc_start: 0.8334 (mt0) cc_final: 0.7788 (mt0) REVERT: 0f 94 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8092 (tpt90) REVERT: 0f 105 LYS cc_start: 0.7791 (tmmt) cc_final: 0.7551 (pptt) REVERT: 0f 137 PHE cc_start: 0.8313 (m-80) cc_final: 0.7441 (m-80) REVERT: 0f 143 GLU cc_start: 0.8762 (tp30) cc_final: 0.8024 (tp30) REVERT: 0f 147 ILE cc_start: 0.9140 (mt) cc_final: 0.8524 (mt) REVERT: 0f 153 ASN cc_start: 0.8226 (t0) cc_final: 0.7877 (t0) REVERT: 0f 173 GLN cc_start: 0.9075 (tp40) cc_final: 0.8764 (mm-40) REVERT: 0f 215 ASN cc_start: 0.8699 (m-40) cc_final: 0.8279 (t0) REVERT: 0f 222 MET cc_start: 0.7914 (mmp) cc_final: 0.6573 (mtt) REVERT: 0g 17 ARG cc_start: 0.9099 (tmm-80) cc_final: 0.8551 (tmm-80) REVERT: 0g 18 GLN cc_start: 0.9199 (mt0) cc_final: 0.8804 (mm-40) REVERT: 0g 59 GLN cc_start: 0.8463 (mt0) cc_final: 0.7915 (mt0) REVERT: 0g 102 LYS cc_start: 0.8250 (OUTLIER) cc_final: 0.7688 (ttpt) REVERT: 0g 105 LYS cc_start: 0.8760 (tppt) cc_final: 0.8487 (tmmt) REVERT: 0g 140 GLU cc_start: 0.8386 (mm-30) cc_final: 0.8179 (mm-30) REVERT: 0g 143 GLU cc_start: 0.9073 (tp30) cc_final: 0.8313 (tp30) REVERT: 0g 146 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7723 (tt0) REVERT: 0g 209 LYS cc_start: 0.9209 (mptt) cc_final: 0.8772 (mptt) REVERT: 0g 214 LYS cc_start: 0.9684 (tttt) cc_final: 0.9194 (tptt) REVERT: 0g 215 ASN cc_start: 0.8662 (m-40) cc_final: 0.8184 (t0) REVERT: 0g 220 GLU cc_start: 0.8756 (tp30) cc_final: 0.8462 (tp30) REVERT: 0g 222 MET cc_start: 0.8382 (mmp) cc_final: 0.6691 (mtm) REVERT: 0g 260 SER cc_start: 0.8413 (OUTLIER) cc_final: 0.7953 (t) REVERT: 0g 266 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8683 (mm-30) REVERT: 0h 54 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8455 (mm-30) REVERT: 0h 59 GLN cc_start: 0.8386 (mt0) cc_final: 0.7776 (mt0) REVERT: 0h 102 LYS cc_start: 0.8499 (tppt) cc_final: 0.7992 (ttpp) REVERT: 0h 117 MET cc_start: 0.6915 (ttp) cc_final: 0.6393 (tmm) REVERT: 0h 137 PHE cc_start: 0.8799 (m-80) cc_final: 0.8327 (m-10) REVERT: 0h 143 GLU cc_start: 0.8869 (tp30) cc_final: 0.8402 (tp30) REVERT: 0h 144 LEU cc_start: 0.9500 (mp) cc_final: 0.9283 (mm) REVERT: 0h 146 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7878 (mt-10) REVERT: 0h 147 ILE cc_start: 0.9210 (mt) cc_final: 0.8390 (mt) REVERT: 0h 153 ASN cc_start: 0.8596 (t0) cc_final: 0.8352 (t0) REVERT: 0h 179 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7744 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7808 (m-40) cc_final: 0.7157 (m-40) REVERT: 0h 215 ASN cc_start: 0.8899 (m-40) cc_final: 0.8076 (t0) REVERT: 0h 222 MET cc_start: 0.7572 (mmp) cc_final: 0.5936 (mtt) REVERT: 0h 259 LYS cc_start: 0.8856 (OUTLIER) cc_final: 0.8625 (tppt) REVERT: 0i 27 TYR cc_start: 0.8977 (m-80) cc_final: 0.8561 (m-80) REVERT: 0i 54 GLU cc_start: 0.7962 (tp30) cc_final: 0.7712 (tp30) REVERT: 0i 59 GLN cc_start: 0.8498 (mt0) cc_final: 0.8041 (mt0) REVERT: 0i 102 LYS cc_start: 0.8397 (tptp) cc_final: 0.8110 (ttpt) REVERT: 0i 105 LYS cc_start: 0.8866 (tppt) cc_final: 0.8208 (ttpt) REVERT: 0i 117 MET cc_start: 0.6654 (ttp) cc_final: 0.5954 (ttp) REVERT: 0i 143 GLU cc_start: 0.8902 (tp30) cc_final: 0.8550 (tp30) REVERT: 0i 144 LEU cc_start: 0.9658 (mt) cc_final: 0.9369 (tt) REVERT: 0i 147 ILE cc_start: 0.9377 (mt) cc_final: 0.9123 (mt) REVERT: 0i 162 ARG cc_start: 0.8798 (ttm110) cc_final: 0.8441 (ttm110) REVERT: 0i 173 GLN cc_start: 0.9003 (tp40) cc_final: 0.8752 (mm110) REVERT: 0i 176 ASN cc_start: 0.8805 (t0) cc_final: 0.8495 (t0) REVERT: 0i 189 GLU cc_start: 0.8236 (mt-10) cc_final: 0.8002 (mm-30) REVERT: 0i 213 GLN cc_start: 0.9197 (tp40) cc_final: 0.8428 (tp40) REVERT: 0i 215 ASN cc_start: 0.9097 (m-40) cc_final: 0.8208 (t0) REVERT: 0i 257 PHE cc_start: 0.7990 (m-80) cc_final: 0.7588 (m-80) REVERT: 0i 260 SER cc_start: 0.8182 (m) cc_final: 0.7431 (t) REVERT: 0i 270 GLU cc_start: 0.7003 (mt-10) cc_final: 0.6777 (mt-10) REVERT: 0j 54 GLU cc_start: 0.8555 (tp30) cc_final: 0.7990 (tp30) REVERT: 0j 59 GLN cc_start: 0.8527 (mt0) cc_final: 0.8057 (mt0) REVERT: 0j 105 LYS cc_start: 0.8858 (tppt) cc_final: 0.8463 (tttt) REVERT: 0j 117 MET cc_start: 0.6343 (OUTLIER) cc_final: 0.5002 (ttp) REVERT: 0j 126 MET cc_start: 0.8816 (tpt) cc_final: 0.8539 (tpp) REVERT: 0j 143 GLU cc_start: 0.8948 (tp30) cc_final: 0.7900 (tp30) REVERT: 0j 144 LEU cc_start: 0.9544 (mp) cc_final: 0.9293 (mm) REVERT: 0j 147 ILE cc_start: 0.9220 (mt) cc_final: 0.8670 (mt) REVERT: 0j 166 ASN cc_start: 0.8596 (m-40) cc_final: 0.8276 (m-40) REVERT: 0j 181 ASN cc_start: 0.7674 (m-40) cc_final: 0.7333 (m-40) REVERT: 0j 214 LYS cc_start: 0.9634 (tptt) cc_final: 0.9369 (tptt) REVERT: 0j 215 ASN cc_start: 0.8703 (m-40) cc_final: 0.8262 (t0) REVERT: 0j 222 MET cc_start: 0.8004 (mmp) cc_final: 0.6654 (mtp) REVERT: 0j 266 GLU cc_start: 0.9219 (OUTLIER) cc_final: 0.9000 (mm-30) REVERT: 0j 267 LYS cc_start: 0.8541 (mttm) cc_final: 0.8202 (mmtt) REVERT: 0k 37 GLN cc_start: 0.5978 (pt0) cc_final: 0.5569 (pt0) REVERT: 0k 54 GLU cc_start: 0.8155 (tp30) cc_final: 0.7688 (tp30) REVERT: 0k 59 GLN cc_start: 0.8175 (mt0) cc_final: 0.7761 (mt0) REVERT: 0k 126 MET cc_start: 0.8762 (tpt) cc_final: 0.8302 (tpp) REVERT: 0k 147 ILE cc_start: 0.9198 (mt) cc_final: 0.8970 (mt) REVERT: 0k 173 GLN cc_start: 0.9175 (tp40) cc_final: 0.8881 (mm-40) REVERT: 0k 189 GLU cc_start: 0.8040 (mm-30) cc_final: 0.7649 (mm-30) REVERT: 0k 215 ASN cc_start: 0.8705 (m-40) cc_final: 0.8143 (t0) REVERT: 0k 257 PHE cc_start: 0.8240 (m-80) cc_final: 0.7911 (m-80) REVERT: 0l 105 LYS cc_start: 0.8983 (tppt) cc_final: 0.8524 (ttpt) REVERT: 0l 140 GLU cc_start: 0.8300 (mm-30) cc_final: 0.7874 (mm-30) REVERT: 0l 143 GLU cc_start: 0.8922 (tp30) cc_final: 0.8421 (tp30) REVERT: 0l 144 LEU cc_start: 0.9711 (mt) cc_final: 0.9481 (mt) REVERT: 0l 147 ILE cc_start: 0.9210 (mt) cc_final: 0.8557 (mt) REVERT: 0l 189 GLU cc_start: 0.8170 (mm-30) cc_final: 0.7687 (mm-30) REVERT: 0l 215 ASN cc_start: 0.8864 (m-40) cc_final: 0.8094 (t0) REVERT: 0l 267 LYS cc_start: 0.7952 (mmtt) cc_final: 0.7290 (mmtt) REVERT: 0A 7 GLN cc_start: 0.9210 (mm-40) cc_final: 0.8602 (mm-40) REVERT: 0A 159 THR cc_start: 0.8049 (OUTLIER) cc_final: 0.6122 (p) REVERT: 0A 281 ILE cc_start: 0.9140 (mt) cc_final: 0.8848 (mt) REVERT: 0B 13 GLU cc_start: 0.8661 (mt-10) cc_final: 0.8296 (mt-10) REVERT: 0B 57 ARG cc_start: 0.8743 (mmm-85) cc_final: 0.8232 (mmm160) REVERT: 0B 61 MET cc_start: 0.5994 (mmm) cc_final: 0.5780 (mmm) REVERT: 0B 79 TRP cc_start: 0.8267 (t60) cc_final: 0.8056 (t60) REVERT: 0B 82 ILE cc_start: 0.9137 (tt) cc_final: 0.8822 (tp) REVERT: 0B 159 THR cc_start: 0.7304 (OUTLIER) cc_final: 0.5319 (p) REVERT: 0B 192 GLN cc_start: 0.6085 (OUTLIER) cc_final: 0.5094 (pp30) REVERT: 0B 279 GLN cc_start: 0.8296 (mm110) cc_final: 0.8077 (mm110) REVERT: 0B 281 ILE cc_start: 0.9242 (mt) cc_final: 0.8981 (mt) REVERT: 0C 7 GLN cc_start: 0.8835 (mm-40) cc_final: 0.8376 (mt0) REVERT: 0C 9 ARG cc_start: 0.8846 (OUTLIER) cc_final: 0.8403 (ptm160) REVERT: 0C 26 GLU cc_start: 0.7853 (tm-30) cc_final: 0.7549 (tm-30) REVERT: 0C 61 MET cc_start: 0.5958 (mmm) cc_final: 0.5065 (mmm) REVERT: 0C 79 TRP cc_start: 0.8480 (t60) cc_final: 0.8073 (t60) REVERT: 0C 159 THR cc_start: 0.7662 (OUTLIER) cc_final: 0.5765 (p) REVERT: 0C 192 GLN cc_start: 0.5277 (OUTLIER) cc_final: 0.3912 (tm-30) REVERT: 0C 285 MET cc_start: 0.8151 (mmm) cc_final: 0.6975 (mmm) REVERT: 0C 286 GLN cc_start: 0.8878 (mm-40) cc_final: 0.8616 (mm-40) REVERT: 0D 14 MET cc_start: 0.9078 (tmm) cc_final: 0.8453 (tmm) REVERT: 0D 57 ARG cc_start: 0.8671 (mmm-85) cc_final: 0.7657 (tpt-90) REVERT: 0D 61 MET cc_start: 0.6359 (mmm) cc_final: 0.5899 (mmm) REVERT: 0D 74 PHE cc_start: 0.8467 (t80) cc_final: 0.8203 (t80) REVERT: 0D 75 HIS cc_start: 0.8769 (t-90) cc_final: 0.8026 (t-90) REVERT: 0D 79 TRP cc_start: 0.8495 (t60) cc_final: 0.7900 (t60) REVERT: 0D 83 ASN cc_start: 0.8400 (m-40) cc_final: 0.7965 (m110) REVERT: 0D 159 THR cc_start: 0.7648 (OUTLIER) cc_final: 0.5941 (p) REVERT: 0D 211 ASP cc_start: 0.6903 (t0) cc_final: 0.6479 (p0) REVERT: 0D 281 ILE cc_start: 0.9303 (mt) cc_final: 0.8751 (mt) REVERT: 0D 285 MET cc_start: 0.8270 (mmm) cc_final: 0.8008 (mmm) REVERT: 0E 9 ARG cc_start: 0.8215 (mtm110) cc_final: 0.7994 (mtp-110) REVERT: 0E 13 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8156 (mp0) REVERT: 0E 57 ARG cc_start: 0.8581 (mmm-85) cc_final: 0.7731 (tpt-90) REVERT: 0E 60 TYR cc_start: 0.7135 (t80) cc_final: 0.6581 (t80) REVERT: 0E 212 THR cc_start: 0.8720 (m) cc_final: 0.8466 (p) REVERT: 0E 260 THR cc_start: 0.8050 (m) cc_final: 0.7704 (t) REVERT: 0E 281 ILE cc_start: 0.9210 (mt) cc_final: 0.8620 (mt) REVERT: 0E 285 MET cc_start: 0.7953 (mmm) cc_final: 0.7531 (mmm) REVERT: 0F 7 GLN cc_start: 0.8723 (mm-40) cc_final: 0.7607 (mm-40) REVERT: 0F 57 ARG cc_start: 0.8555 (mmm-85) cc_final: 0.8219 (mmm-85) REVERT: 0F 60 TYR cc_start: 0.8111 (OUTLIER) cc_final: 0.7410 (t80) REVERT: 0F 82 ILE cc_start: 0.9212 (OUTLIER) cc_final: 0.8862 (tp) REVERT: 0F 94 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7707 (mm-30) REVERT: 0F 159 THR cc_start: 0.7895 (OUTLIER) cc_final: 0.5886 (p) REVERT: 0F 281 ILE cc_start: 0.8952 (mt) cc_final: 0.8471 (mt) REVERT: 0F 285 MET cc_start: 0.8211 (mmm) cc_final: 0.7774 (mmm) REVERT: 0G 60 TYR cc_start: 0.7465 (t80) cc_final: 0.6921 (t80) REVERT: 0G 74 PHE cc_start: 0.8733 (t80) cc_final: 0.8241 (t80) REVERT: 0G 82 ILE cc_start: 0.9098 (OUTLIER) cc_final: 0.8818 (mm) REVERT: 0G 94 GLU cc_start: 0.8162 (mm-30) cc_final: 0.7848 (mm-30) REVERT: 0G 159 THR cc_start: 0.7631 (OUTLIER) cc_final: 0.5922 (p) REVERT: 0H 9 ARG cc_start: 0.8672 (ptm160) cc_final: 0.8089 (ptm-80) REVERT: 0H 14 MET cc_start: 0.8968 (tmm) cc_final: 0.8189 (tmm) REVERT: 0H 57 ARG cc_start: 0.8742 (mmm-85) cc_final: 0.8049 (mmm160) REVERT: 0H 61 MET cc_start: 0.6704 (mmm) cc_final: 0.6142 (mmm) REVERT: 0H 79 TRP cc_start: 0.8369 (t60) cc_final: 0.8110 (t60) REVERT: 0H 82 ILE cc_start: 0.9221 (OUTLIER) cc_final: 0.8715 (tp) REVERT: 0H 83 ASN cc_start: 0.8694 (m-40) cc_final: 0.8302 (m110) REVERT: 0H 90 LEU cc_start: 0.9179 (tp) cc_final: 0.8644 (tt) REVERT: 0H 123 ASP cc_start: 0.7748 (m-30) cc_final: 0.7487 (m-30) REVERT: 0H 159 THR cc_start: 0.7561 (OUTLIER) cc_final: 0.5781 (p) REVERT: 0H 192 GLN cc_start: 0.4605 (OUTLIER) cc_final: 0.3181 (tm-30) REVERT: 0H 249 ASP cc_start: 0.8485 (p0) cc_final: 0.8210 (p0) REVERT: 0H 281 ILE cc_start: 0.9389 (mt) cc_final: 0.8735 (mt) REVERT: 0H 285 MET cc_start: 0.8176 (mmm) cc_final: 0.7809 (mmm) REVERT: 0I 55 PHE cc_start: 0.8629 (t80) cc_final: 0.8342 (t80) REVERT: 0I 61 MET cc_start: 0.6330 (tmm) cc_final: 0.5974 (tmm) REVERT: 0I 79 TRP cc_start: 0.8462 (t60) cc_final: 0.8138 (t60) REVERT: 0I 90 LEU cc_start: 0.8925 (OUTLIER) cc_final: 0.8671 (tp) REVERT: 0I 192 GLN cc_start: 0.5329 (OUTLIER) cc_final: 0.4531 (pp30) REVERT: 0I 281 ILE cc_start: 0.9221 (mt) cc_final: 0.8954 (mt) REVERT: 0I 282 PHE cc_start: 0.8765 (m-10) cc_final: 0.8424 (m-10) REVERT: 0I 285 MET cc_start: 0.8404 (mmm) cc_final: 0.7485 (mmm) REVERT: 0J 52 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7587 (mt-10) REVERT: 0J 57 ARG cc_start: 0.8543 (mmm-85) cc_final: 0.8251 (mmm-85) REVERT: 0J 61 MET cc_start: 0.6329 (mmm) cc_final: 0.5744 (mmm) REVERT: 0J 79 TRP cc_start: 0.8574 (t60) cc_final: 0.8091 (t60) REVERT: 0J 94 GLU cc_start: 0.7992 (mm-30) cc_final: 0.7722 (mm-30) REVERT: 0J 281 ILE cc_start: 0.9143 (mt) cc_final: 0.8667 (mt) REVERT: 0J 285 MET cc_start: 0.8228 (mmm) cc_final: 0.7963 (mmm) REVERT: 0K 57 ARG cc_start: 0.8387 (mmm-85) cc_final: 0.7918 (mmm-85) REVERT: 0K 79 TRP cc_start: 0.8379 (t60) cc_final: 0.7855 (t60) REVERT: 0K 87 PHE cc_start: 0.8002 (m-10) cc_final: 0.7725 (m-10) REVERT: 0K 94 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7472 (mm-30) REVERT: 0K 159 THR cc_start: 0.7953 (OUTLIER) cc_final: 0.5859 (p) REVERT: 0K 192 GLN cc_start: 0.5507 (OUTLIER) cc_final: 0.4728 (pp30) REVERT: 0K 272 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7238 (tm-30) REVERT: 0K 280 ARG cc_start: 0.8482 (ttt180) cc_final: 0.8262 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9237 (mt) cc_final: 0.8307 (mt) REVERT: 0K 285 MET cc_start: 0.8226 (mmm) cc_final: 0.7514 (mmm) REVERT: 0K 286 GLN cc_start: 0.8589 (mm-40) cc_final: 0.8066 (mm110) REVERT: 0L 27 LYS cc_start: 0.8676 (ptpp) cc_final: 0.8372 (pttm) REVERT: 0L 57 ARG cc_start: 0.8541 (mmm-85) cc_final: 0.7624 (tpp80) REVERT: 0L 60 TYR cc_start: 0.7671 (OUTLIER) cc_final: 0.7347 (t80) REVERT: 0L 78 THR cc_start: 0.8673 (m) cc_final: 0.8446 (p) REVERT: 0L 159 THR cc_start: 0.7850 (OUTLIER) cc_final: 0.5781 (p) REVERT: 0L 160 ASP cc_start: 0.7345 (m-30) cc_final: 0.6969 (m-30) REVERT: 0L 281 ILE cc_start: 0.9094 (mt) cc_final: 0.8427 (mt) REVERT: A 39 MET cc_start: 0.8563 (mmp) cc_final: 0.8279 (mmt) REVERT: A 48 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8926 (pp20) REVERT: A 64 MET cc_start: 0.5472 (ptt) cc_final: 0.4962 (ptt) REVERT: C 39 MET cc_start: 0.8981 (OUTLIER) cc_final: 0.8760 (ttp) REVERT: C 41 LYS cc_start: 0.9076 (mttm) cc_final: 0.8660 (mmtp) REVERT: D 41 LYS cc_start: 0.8701 (mttt) cc_final: 0.8322 (mtmt) REVERT: F 38 LYS cc_start: 0.9254 (tttm) cc_final: 0.8899 (tmmt) REVERT: F 60 TRP cc_start: 0.7868 (t60) cc_final: 0.7611 (t60) REVERT: G 64 MET cc_start: 0.5272 (ptt) cc_final: 0.4791 (ptt) REVERT: H 41 LYS cc_start: 0.8022 (mttt) cc_final: 0.7703 (mttt) REVERT: H 46 LEU cc_start: 0.9656 (mt) cc_final: 0.9400 (mt) REVERT: H 47 ASN cc_start: 0.9245 (m-40) cc_final: 0.9024 (m110) REVERT: I 60 TRP cc_start: 0.7912 (OUTLIER) cc_final: 0.7538 (t60) REVERT: J 40 ASN cc_start: 0.8588 (m-40) cc_final: 0.8178 (m-40) REVERT: J 48 GLU cc_start: 0.8990 (pp20) cc_final: 0.8577 (pp20) REVERT: K 16 MET cc_start: 0.6783 (mmm) cc_final: 0.6259 (mmm) REVERT: L 47 ASN cc_start: 0.8919 (m110) cc_final: 0.8551 (m-40) REVERT: M 36 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8532 (mp) REVERT: M 38 LYS cc_start: 0.8849 (mttt) cc_final: 0.8628 (mmmt) REVERT: M 40 ASN cc_start: 0.8728 (m-40) cc_final: 0.8236 (m-40) REVERT: M 45 TYR cc_start: 0.8336 (m-10) cc_final: 0.7904 (m-10) REVERT: M 60 TRP cc_start: 0.7303 (OUTLIER) cc_final: 0.6689 (t60) REVERT: O 39 MET cc_start: 0.9011 (mtp) cc_final: 0.8801 (mtp) REVERT: O 56 LEU cc_start: 0.7064 (mm) cc_final: 0.6732 (mt) REVERT: O 60 TRP cc_start: 0.7881 (t60) cc_final: 0.7372 (t60) REVERT: Q 39 MET cc_start: 0.8751 (ptm) cc_final: 0.8423 (ptm) REVERT: R 40 ASN cc_start: 0.8742 (m-40) cc_final: 0.8297 (m-40) REVERT: R 60 TRP cc_start: 0.8126 (t60) cc_final: 0.7730 (t60) REVERT: U 60 TRP cc_start: 0.8177 (t60) cc_final: 0.7850 (t60) REVERT: V 36 LEU cc_start: 0.8961 (mt) cc_final: 0.8727 (mt) REVERT: V 64 MET cc_start: 0.4629 (ptt) cc_final: 0.3796 (ptt) REVERT: X 38 LYS cc_start: 0.9208 (tptt) cc_final: 0.8688 (ttpp) REVERT: X 41 LYS cc_start: 0.9027 (mtpt) cc_final: 0.8806 (mmmm) REVERT: Y 64 MET cc_start: 0.4146 (ptt) cc_final: 0.3868 (ptt) REVERT: b 38 LYS cc_start: 0.8856 (mmmt) cc_final: 0.8561 (mmmt) REVERT: d 38 LYS cc_start: 0.9090 (tptt) cc_final: 0.8738 (ttpp) REVERT: e 36 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8494 (mt) REVERT: e 38 LYS cc_start: 0.8929 (mttt) cc_final: 0.8660 (mmmt) REVERT: e 40 ASN cc_start: 0.8820 (m-40) cc_final: 0.8349 (m-40) REVERT: e 44 HIS cc_start: 0.8953 (t-90) cc_final: 0.8556 (t70) REVERT: f 38 LYS cc_start: 0.9207 (tttp) cc_final: 0.8809 (tttp) REVERT: g 24 TYR cc_start: 0.7139 (p90) cc_final: 0.6773 (p90) REVERT: g 38 LYS cc_start: 0.9290 (tptt) cc_final: 0.8986 (ttpp) REVERT: g 39 MET cc_start: 0.8977 (mtp) cc_final: 0.8270 (mtp) REVERT: g 56 LEU cc_start: 0.7276 (mm) cc_final: 0.6918 (tt) REVERT: h 36 LEU cc_start: 0.9156 (mt) cc_final: 0.8776 (mt) REVERT: h 39 MET cc_start: 0.8408 (mmp) cc_final: 0.7821 (mmt) REVERT: h 40 ASN cc_start: 0.8679 (m-40) cc_final: 0.8304 (m-40) REVERT: j 38 LYS cc_start: 0.9075 (ttpp) cc_final: 0.8224 (ttpp) outliers start: 471 outliers final: 377 residues processed: 3487 average time/residue: 0.6905 time to fit residues: 4016.6108 Evaluate side-chains 3686 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 3272 time to evaluate : 6.335 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 109 TYR Chi-restraints excluded: chain 0a residue 144 LEU Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 157 THR Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 176 ASN Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 197 GLU Chi-restraints excluded: chain 0a residue 227 ILE Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0a residue 269 ASN Chi-restraints excluded: chain 0b residue 51 SER Chi-restraints excluded: chain 0b residue 134 LEU Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 172 LYS Chi-restraints excluded: chain 0b residue 179 GLU Chi-restraints excluded: chain 0b residue 191 LEU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 214 LYS Chi-restraints excluded: chain 0b residue 227 ILE Chi-restraints excluded: chain 0c residue 26 HIS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 66 TYR Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 94 ARG Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 141 LEU Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 146 GLU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 197 GLU Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 227 ILE Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 42 GLU Chi-restraints excluded: chain 0d residue 66 TYR Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 109 TYR Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 157 THR Chi-restraints excluded: chain 0d residue 197 GLU Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 253 SER Chi-restraints excluded: chain 0e residue 26 HIS Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 47 THR Chi-restraints excluded: chain 0e residue 94 ARG Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 157 THR Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 179 GLU Chi-restraints excluded: chain 0e residue 181 ASN Chi-restraints excluded: chain 0e residue 197 GLU Chi-restraints excluded: chain 0e residue 227 ILE Chi-restraints excluded: chain 0e residue 260 SER Chi-restraints excluded: chain 0e residue 274 LEU Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 94 ARG Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 164 ASN Chi-restraints excluded: chain 0f residue 176 ASN Chi-restraints excluded: chain 0f residue 181 ASN Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 274 LEU Chi-restraints excluded: chain 0f residue 284 ILE Chi-restraints excluded: chain 0g residue 26 HIS Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 102 LYS Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 144 LEU Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 157 THR Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 172 LYS Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 210 LEU Chi-restraints excluded: chain 0g residue 260 SER Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 145 LYS Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 202 ASP Chi-restraints excluded: chain 0h residue 220 GLU Chi-restraints excluded: chain 0h residue 252 SER Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0h residue 268 ILE Chi-restraints excluded: chain 0i residue 26 HIS Chi-restraints excluded: chain 0i residue 37 GLN Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 66 TYR Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 157 THR Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 172 LYS Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 191 LEU Chi-restraints excluded: chain 0j residue 34 LEU Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 117 MET Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 227 ILE Chi-restraints excluded: chain 0j residue 253 SER Chi-restraints excluded: chain 0j residue 259 LYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0j residue 268 ILE Chi-restraints excluded: chain 0j residue 274 LEU Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 47 THR Chi-restraints excluded: chain 0k residue 92 VAL Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 176 ASN Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 274 LEU Chi-restraints excluded: chain 0k residue 275 ASN Chi-restraints excluded: chain 0l residue 12 ILE Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 32 GLN Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 117 MET Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 157 THR Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 274 LEU Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 119 ASN Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 124 VAL Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 204 THR Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 288 LEU Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 10 THR Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 75 HIS Chi-restraints excluded: chain 0B residue 78 THR Chi-restraints excluded: chain 0B residue 80 LEU Chi-restraints excluded: chain 0B residue 101 LEU Chi-restraints excluded: chain 0B residue 116 THR Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 216 THR Chi-restraints excluded: chain 0B residue 217 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0B residue 266 LEU Chi-restraints excluded: chain 0C residue 9 ARG Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 213 THR Chi-restraints excluded: chain 0C residue 216 THR Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 78 THR Chi-restraints excluded: chain 0D residue 81 MET Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 104 THR Chi-restraints excluded: chain 0D residue 120 ASP Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 213 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 74 PHE Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 204 THR Chi-restraints excluded: chain 0E residue 278 GLU Chi-restraints excluded: chain 0E residue 288 LEU Chi-restraints excluded: chain 0E residue 292 VAL Chi-restraints excluded: chain 0F residue 24 THR Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 60 TYR Chi-restraints excluded: chain 0F residue 64 ILE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 78 THR Chi-restraints excluded: chain 0F residue 81 MET Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 102 GLU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 120 ASP Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 167 LEU Chi-restraints excluded: chain 0F residue 204 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 277 ILE Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 82 ILE Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 104 THR Chi-restraints excluded: chain 0G residue 120 ASP Chi-restraints excluded: chain 0G residue 143 THR Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 159 THR Chi-restraints excluded: chain 0G residue 204 THR Chi-restraints excluded: chain 0G residue 216 THR Chi-restraints excluded: chain 0G residue 255 VAL Chi-restraints excluded: chain 0G residue 277 ILE Chi-restraints excluded: chain 0G residue 288 LEU Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 78 THR Chi-restraints excluded: chain 0H residue 82 ILE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 120 ASP Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 204 THR Chi-restraints excluded: chain 0H residue 212 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 247 VAL Chi-restraints excluded: chain 0H residue 260 THR Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 74 PHE Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 119 ASN Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 167 LEU Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 193 ILE Chi-restraints excluded: chain 0I residue 204 THR Chi-restraints excluded: chain 0I residue 212 THR Chi-restraints excluded: chain 0I residue 213 THR Chi-restraints excluded: chain 0I residue 216 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 75 HIS Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 81 MET Chi-restraints excluded: chain 0J residue 104 THR Chi-restraints excluded: chain 0J residue 106 VAL Chi-restraints excluded: chain 0J residue 116 THR Chi-restraints excluded: chain 0J residue 133 THR Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 167 LEU Chi-restraints excluded: chain 0J residue 168 ASN Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 216 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0J residue 261 GLN Chi-restraints excluded: chain 0K residue 6 MET Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 90 LEU Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 213 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 277 ILE Chi-restraints excluded: chain 0K residue 278 GLU Chi-restraints excluded: chain 0K residue 288 LEU Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 60 TYR Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 102 GLU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 134 SER Chi-restraints excluded: chain 0L residue 143 THR Chi-restraints excluded: chain 0L residue 159 THR Chi-restraints excluded: chain 0L residue 167 LEU Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 204 THR Chi-restraints excluded: chain 0L residue 216 THR Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 288 LEU Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain E residue 53 THR Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 46 LEU Chi-restraints excluded: chain G residue 59 GLU Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 35 LEU Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 39 MET Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 68 LEU Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 39 MET Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain M residue 64 MET Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 60 TRP Chi-restraints excluded: chain P residue 64 MET Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain T residue 20 LEU Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 57 ILE Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 LYS Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain Z residue 35 LEU Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 60 TRP Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain g residue 61 ASN Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 60 TRP Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 35 LEU Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 768 optimal weight: 1.9990 chunk 808 optimal weight: 0.7980 chunk 737 optimal weight: 0.4980 chunk 786 optimal weight: 2.9990 chunk 473 optimal weight: 0.6980 chunk 342 optimal weight: 3.9990 chunk 617 optimal weight: 3.9990 chunk 241 optimal weight: 4.9990 chunk 710 optimal weight: 0.2980 chunk 744 optimal weight: 0.8980 chunk 784 optimal weight: 0.8980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 37 GLN ** 0a 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 32 GLN ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 211 ASN 0e 173 GLN 0e 176 ASN 0e 211 ASN 0f 32 GLN 0f 37 GLN ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 37 GLN ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 176 ASN ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 54 HIS ** 0B 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 126 GLN 0B 192 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN 0C 261 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0E 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 192 GLN ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN ** 0J 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 75 HIS ** 0J 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN 0K 261 GLN 0L 237 ASN ** 0L 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 54 ASN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 54 ASN ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 54 ASN ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 54 ASN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 61 ASN ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN e 61 ASN i 40 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7309 moved from start: 0.6223 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 72960 Z= 0.243 Angle : 0.771 15.607 98640 Z= 0.396 Chirality : 0.045 0.238 10824 Planarity : 0.004 0.116 12816 Dihedral : 5.435 26.745 9592 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 24.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.55 % Favored : 92.45 % Rotamer: Outliers : 5.53 % Allowed : 27.45 % Favored : 67.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.65 (0.09), residues: 8736 helix: 0.47 (0.08), residues: 3876 sheet: -3.18 (0.11), residues: 1680 loop : -1.71 (0.12), residues: 3180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.092 0.002 TRP0E 79 HIS 0.010 0.002 HIS0a 188 PHE 0.039 0.002 PHE0d 224 TYR 0.034 0.002 TYR0b 73 ARG 0.019 0.001 ARG0i 281 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3745 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 427 poor density : 3318 time to evaluate : 6.484 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 23 TRP cc_start: 0.8445 (m100) cc_final: 0.7103 (m100) REVERT: 0a 42 GLU cc_start: 0.8029 (tt0) cc_final: 0.7655 (tt0) REVERT: 0a 59 GLN cc_start: 0.8294 (mt0) cc_final: 0.7853 (mt0) REVERT: 0a 60 PHE cc_start: 0.8892 (m-10) cc_final: 0.8652 (m-10) REVERT: 0a 102 LYS cc_start: 0.8460 (tppt) cc_final: 0.8166 (ptmt) REVERT: 0a 112 MET cc_start: 0.6157 (pmm) cc_final: 0.5627 (pmm) REVERT: 0a 143 GLU cc_start: 0.8994 (tp30) cc_final: 0.8403 (tp30) REVERT: 0a 145 LYS cc_start: 0.9142 (OUTLIER) cc_final: 0.7899 (ttmm) REVERT: 0a 147 ILE cc_start: 0.9136 (mt) cc_final: 0.8813 (mt) REVERT: 0a 179 GLU cc_start: 0.8311 (mm-30) cc_final: 0.8094 (mm-30) REVERT: 0a 215 ASN cc_start: 0.8713 (m-40) cc_final: 0.8313 (t0) REVERT: 0a 220 GLU cc_start: 0.8632 (tp30) cc_final: 0.8375 (tp30) REVERT: 0a 260 SER cc_start: 0.8578 (OUTLIER) cc_final: 0.8308 (t) REVERT: 0a 270 GLU cc_start: 0.7523 (mt-10) cc_final: 0.7238 (pt0) REVERT: 0b 20 ARG cc_start: 0.8837 (mtm180) cc_final: 0.7957 (mpp80) REVERT: 0b 59 GLN cc_start: 0.8417 (mt0) cc_final: 0.8052 (mt0) REVERT: 0b 102 LYS cc_start: 0.8501 (tppt) cc_final: 0.8216 (ttpp) REVERT: 0b 137 PHE cc_start: 0.8632 (m-80) cc_final: 0.8190 (m-10) REVERT: 0b 141 LEU cc_start: 0.9220 (mt) cc_final: 0.8907 (mt) REVERT: 0b 181 ASN cc_start: 0.7711 (m-40) cc_final: 0.6974 (m-40) REVERT: 0b 215 ASN cc_start: 0.8881 (m-40) cc_final: 0.8053 (t0) REVERT: 0b 260 SER cc_start: 0.8724 (m) cc_final: 0.8207 (t) REVERT: 0c 23 TRP cc_start: 0.8303 (m100) cc_final: 0.7616 (m100) REVERT: 0c 27 TYR cc_start: 0.8970 (m-80) cc_final: 0.7943 (m-80) REVERT: 0c 102 LYS cc_start: 0.8393 (tppt) cc_final: 0.8053 (ttpt) REVERT: 0c 106 LEU cc_start: 0.7912 (OUTLIER) cc_final: 0.7437 (mm) REVERT: 0c 117 MET cc_start: 0.7928 (mtt) cc_final: 0.7636 (mtm) REVERT: 0c 143 GLU cc_start: 0.9014 (tp30) cc_final: 0.8288 (tp30) REVERT: 0c 147 ILE cc_start: 0.9242 (mt) cc_final: 0.8410 (mt) REVERT: 0c 188 HIS cc_start: 0.7512 (t-90) cc_final: 0.7054 (t-90) REVERT: 0c 213 GLN cc_start: 0.9314 (tp40) cc_final: 0.9079 (tp40) REVERT: 0c 215 ASN cc_start: 0.8674 (m-40) cc_final: 0.8091 (t0) REVERT: 0c 229 ASN cc_start: 0.7446 (t0) cc_final: 0.6591 (p0) REVERT: 0c 248 GLU cc_start: 0.7308 (tp30) cc_final: 0.6948 (tp30) REVERT: 0c 267 LYS cc_start: 0.8174 (mttm) cc_final: 0.7702 (mmtt) REVERT: 0d 59 GLN cc_start: 0.8354 (mt0) cc_final: 0.7947 (mp10) REVERT: 0d 73 TYR cc_start: 0.7075 (m-80) cc_final: 0.6564 (m-10) REVERT: 0d 104 PHE cc_start: 0.5677 (OUTLIER) cc_final: 0.4731 (t80) REVERT: 0d 137 PHE cc_start: 0.7727 (m-80) cc_final: 0.7464 (m-80) REVERT: 0d 143 GLU cc_start: 0.8892 (tp30) cc_final: 0.8079 (tp30) REVERT: 0d 147 ILE cc_start: 0.9077 (mt) cc_final: 0.8524 (mt) REVERT: 0d 166 ASN cc_start: 0.8703 (m-40) cc_final: 0.8473 (m-40) REVERT: 0d 173 GLN cc_start: 0.9143 (tp40) cc_final: 0.8827 (mm-40) REVERT: 0d 176 ASN cc_start: 0.8546 (t0) cc_final: 0.8121 (t0) REVERT: 0d 199 PHE cc_start: 0.8444 (t80) cc_final: 0.8024 (t80) REVERT: 0d 214 LYS cc_start: 0.9678 (tptt) cc_final: 0.9305 (tptt) REVERT: 0d 215 ASN cc_start: 0.8778 (m-40) cc_final: 0.8068 (t0) REVERT: 0d 266 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8678 (mm-30) REVERT: 0d 267 LYS cc_start: 0.7772 (mmtt) cc_final: 0.7300 (mmtt) REVERT: 0e 20 ARG cc_start: 0.8600 (mtp180) cc_final: 0.8323 (mtm-85) REVERT: 0e 36 TYR cc_start: 0.7280 (m-10) cc_final: 0.6836 (m-10) REVERT: 0e 37 GLN cc_start: 0.5911 (pt0) cc_final: 0.5639 (pt0) REVERT: 0e 59 GLN cc_start: 0.8264 (mt0) cc_final: 0.7845 (mt0) REVERT: 0e 112 MET cc_start: 0.5464 (pmm) cc_final: 0.4935 (pmm) REVERT: 0e 126 MET cc_start: 0.8865 (tpt) cc_final: 0.8446 (tpt) REVERT: 0e 143 GLU cc_start: 0.9079 (tp30) cc_final: 0.7978 (tp30) REVERT: 0e 147 ILE cc_start: 0.9265 (mt) cc_final: 0.8644 (mt) REVERT: 0e 188 HIS cc_start: 0.7530 (t-90) cc_final: 0.7257 (t-90) REVERT: 0e 215 ASN cc_start: 0.8795 (m-40) cc_final: 0.8270 (t0) REVERT: 0e 261 ARG cc_start: 0.8137 (mmt-90) cc_final: 0.7699 (mmt180) REVERT: 0e 282 TYR cc_start: 0.7307 (p90) cc_final: 0.7055 (p90) REVERT: 0f 36 TYR cc_start: 0.8002 (m-10) cc_final: 0.7439 (m-10) REVERT: 0f 54 GLU cc_start: 0.7547 (tp30) cc_final: 0.7319 (tp30) REVERT: 0f 59 GLN cc_start: 0.8362 (mt0) cc_final: 0.7846 (mt0) REVERT: 0f 94 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.8067 (tpt90) REVERT: 0f 105 LYS cc_start: 0.7917 (tmmt) cc_final: 0.7459 (pptt) REVERT: 0f 117 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.6173 (ttp) REVERT: 0f 137 PHE cc_start: 0.7495 (m-80) cc_final: 0.6955 (m-80) REVERT: 0f 143 GLU cc_start: 0.8708 (tp30) cc_final: 0.7961 (tp30) REVERT: 0f 147 ILE cc_start: 0.9122 (mt) cc_final: 0.8507 (mt) REVERT: 0f 153 ASN cc_start: 0.8236 (t0) cc_final: 0.7901 (t0) REVERT: 0f 164 ASN cc_start: 0.8750 (OUTLIER) cc_final: 0.8463 (p0) REVERT: 0f 173 GLN cc_start: 0.9066 (tp40) cc_final: 0.8768 (mm-40) REVERT: 0f 215 ASN cc_start: 0.8651 (m-40) cc_final: 0.8263 (t0) REVERT: 0f 222 MET cc_start: 0.7521 (mmp) cc_final: 0.7282 (mmp) REVERT: 0f 267 LYS cc_start: 0.8663 (mttm) cc_final: 0.8330 (mmtt) REVERT: 0g 13 ASN cc_start: 0.8482 (t0) cc_final: 0.7973 (t0) REVERT: 0g 17 ARG cc_start: 0.9163 (tmm-80) cc_final: 0.8621 (tmm-80) REVERT: 0g 18 GLN cc_start: 0.9229 (mt0) cc_final: 0.8890 (mp10) REVERT: 0g 42 GLU cc_start: 0.7857 (tt0) cc_final: 0.7425 (tt0) REVERT: 0g 59 GLN cc_start: 0.8448 (mt0) cc_final: 0.7916 (mt0) REVERT: 0g 102 LYS cc_start: 0.8060 (OUTLIER) cc_final: 0.7764 (ttpt) REVERT: 0g 140 GLU cc_start: 0.8430 (mm-30) cc_final: 0.8216 (mm-30) REVERT: 0g 143 GLU cc_start: 0.9036 (tp30) cc_final: 0.8318 (tp30) REVERT: 0g 209 LYS cc_start: 0.9204 (mptt) cc_final: 0.8774 (mptt) REVERT: 0g 214 LYS cc_start: 0.9643 (tttt) cc_final: 0.9117 (tptt) REVERT: 0g 215 ASN cc_start: 0.8638 (m-40) cc_final: 0.8178 (t0) REVERT: 0g 220 GLU cc_start: 0.8788 (tp30) cc_final: 0.8491 (tp30) REVERT: 0g 222 MET cc_start: 0.8280 (mmp) cc_final: 0.6505 (mtm) REVERT: 0g 266 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8682 (mm-30) REVERT: 0h 54 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8711 (mm-30) REVERT: 0h 59 GLN cc_start: 0.8388 (mt0) cc_final: 0.7803 (mt0) REVERT: 0h 102 LYS cc_start: 0.8524 (tppt) cc_final: 0.8106 (pttp) REVERT: 0h 112 MET cc_start: 0.6686 (ppp) cc_final: 0.6295 (ppp) REVERT: 0h 117 MET cc_start: 0.7027 (ttp) cc_final: 0.6701 (tmm) REVERT: 0h 137 PHE cc_start: 0.8623 (m-80) cc_final: 0.8344 (m-10) REVERT: 0h 143 GLU cc_start: 0.8903 (tp30) cc_final: 0.8352 (tp30) REVERT: 0h 144 LEU cc_start: 0.9499 (mp) cc_final: 0.9241 (mm) REVERT: 0h 147 ILE cc_start: 0.9156 (mt) cc_final: 0.8291 (mt) REVERT: 0h 153 ASN cc_start: 0.8598 (t0) cc_final: 0.8327 (t0) REVERT: 0h 179 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7727 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7737 (m-40) cc_final: 0.6990 (m-40) REVERT: 0h 215 ASN cc_start: 0.8871 (m-40) cc_final: 0.8069 (t0) REVERT: 0i 27 TYR cc_start: 0.8941 (m-80) cc_final: 0.8524 (m-80) REVERT: 0i 54 GLU cc_start: 0.7974 (tp30) cc_final: 0.7640 (tp30) REVERT: 0i 59 GLN cc_start: 0.8482 (mt0) cc_final: 0.8017 (mt0) REVERT: 0i 102 LYS cc_start: 0.8289 (tptp) cc_final: 0.7976 (ttpp) REVERT: 0i 105 LYS cc_start: 0.8860 (tppt) cc_final: 0.8211 (ttpt) REVERT: 0i 117 MET cc_start: 0.6622 (ttp) cc_final: 0.5825 (ttp) REVERT: 0i 143 GLU cc_start: 0.8966 (tp30) cc_final: 0.8511 (tp30) REVERT: 0i 144 LEU cc_start: 0.9665 (mt) cc_final: 0.9370 (tt) REVERT: 0i 147 ILE cc_start: 0.9360 (mt) cc_final: 0.9084 (mt) REVERT: 0i 173 GLN cc_start: 0.8968 (tp40) cc_final: 0.8750 (mm110) REVERT: 0i 176 ASN cc_start: 0.8801 (t0) cc_final: 0.8513 (t0) REVERT: 0i 213 GLN cc_start: 0.9153 (tp40) cc_final: 0.8369 (tp40) REVERT: 0i 215 ASN cc_start: 0.9131 (m-40) cc_final: 0.8249 (t0) REVERT: 0i 257 PHE cc_start: 0.7944 (m-80) cc_final: 0.7564 (m-80) REVERT: 0i 260 SER cc_start: 0.7965 (m) cc_final: 0.7441 (t) REVERT: 0j 54 GLU cc_start: 0.8578 (tp30) cc_final: 0.7999 (tp30) REVERT: 0j 59 GLN cc_start: 0.8497 (mt0) cc_final: 0.8029 (mt0) REVERT: 0j 105 LYS cc_start: 0.8847 (tppt) cc_final: 0.8512 (ttpt) REVERT: 0j 126 MET cc_start: 0.8827 (tpt) cc_final: 0.8568 (tpp) REVERT: 0j 143 GLU cc_start: 0.8945 (tp30) cc_final: 0.7869 (tp30) REVERT: 0j 144 LEU cc_start: 0.9534 (mp) cc_final: 0.9290 (mm) REVERT: 0j 147 ILE cc_start: 0.9213 (mt) cc_final: 0.8671 (mt) REVERT: 0j 166 ASN cc_start: 0.8597 (m-40) cc_final: 0.8288 (m-40) REVERT: 0j 179 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7946 (mm-30) REVERT: 0j 181 ASN cc_start: 0.7518 (m-40) cc_final: 0.7182 (m-40) REVERT: 0j 214 LYS cc_start: 0.9631 (tptt) cc_final: 0.9356 (tptt) REVERT: 0j 215 ASN cc_start: 0.8695 (m-40) cc_final: 0.8263 (t0) REVERT: 0j 222 MET cc_start: 0.7778 (mmp) cc_final: 0.6297 (mtp) REVERT: 0j 266 GLU cc_start: 0.9224 (OUTLIER) cc_final: 0.8997 (mm-30) REVERT: 0j 267 LYS cc_start: 0.8454 (mttm) cc_final: 0.8110 (mmtt) REVERT: 0k 36 TYR cc_start: 0.7606 (m-10) cc_final: 0.7338 (m-10) REVERT: 0k 37 GLN cc_start: 0.5838 (pt0) cc_final: 0.5590 (pt0) REVERT: 0k 54 GLU cc_start: 0.8042 (tp30) cc_final: 0.7229 (tp30) REVERT: 0k 58 HIS cc_start: 0.8308 (m90) cc_final: 0.8088 (m-70) REVERT: 0k 59 GLN cc_start: 0.8119 (mt0) cc_final: 0.7576 (mt0) REVERT: 0k 126 MET cc_start: 0.8689 (tpt) cc_final: 0.8305 (tpp) REVERT: 0k 173 GLN cc_start: 0.9204 (tp40) cc_final: 0.8914 (mm-40) REVERT: 0k 189 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7661 (mm-30) REVERT: 0k 199 PHE cc_start: 0.8608 (t80) cc_final: 0.8325 (t80) REVERT: 0k 215 ASN cc_start: 0.8733 (m-40) cc_final: 0.8112 (t0) REVERT: 0k 222 MET cc_start: 0.8409 (mmp) cc_final: 0.6815 (mtp) REVERT: 0k 229 ASN cc_start: 0.7316 (t0) cc_final: 0.7095 (t0) REVERT: 0k 257 PHE cc_start: 0.8249 (m-80) cc_final: 0.8014 (m-80) REVERT: 0k 261 ARG cc_start: 0.8103 (mmt-90) cc_final: 0.7761 (mmt180) REVERT: 0l 105 LYS cc_start: 0.9014 (tppt) cc_final: 0.8511 (pttt) REVERT: 0l 140 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7855 (mm-30) REVERT: 0l 143 GLU cc_start: 0.8933 (tp30) cc_final: 0.8133 (tp30) REVERT: 0l 144 LEU cc_start: 0.9711 (mt) cc_final: 0.9491 (mt) REVERT: 0l 147 ILE cc_start: 0.9182 (mt) cc_final: 0.8512 (mt) REVERT: 0l 168 GLN cc_start: 0.8110 (tp40) cc_final: 0.7643 (tp40) REVERT: 0l 173 GLN cc_start: 0.9205 (tp40) cc_final: 0.8964 (mm110) REVERT: 0l 189 GLU cc_start: 0.8202 (mm-30) cc_final: 0.7788 (mm-30) REVERT: 0l 215 ASN cc_start: 0.8846 (m-40) cc_final: 0.8093 (t0) REVERT: 0l 227 ILE cc_start: 0.7390 (mp) cc_final: 0.7145 (tp) REVERT: 0l 267 LYS cc_start: 0.7950 (mmtt) cc_final: 0.7284 (mmtt) REVERT: 0A 7 GLN cc_start: 0.9197 (mm-40) cc_final: 0.8657 (mm-40) REVERT: 0A 9 ARG cc_start: 0.8624 (mtp-110) cc_final: 0.8269 (ptm160) REVERT: 0A 26 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7514 (tm-30) REVERT: 0A 102 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7126 (tt0) REVERT: 0A 139 LYS cc_start: 0.7607 (mptt) cc_final: 0.7029 (mmmt) REVERT: 0A 159 THR cc_start: 0.8083 (OUTLIER) cc_final: 0.6214 (p) REVERT: 0A 281 ILE cc_start: 0.9132 (mt) cc_final: 0.8898 (mt) REVERT: 0B 13 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8254 (mt-10) REVERT: 0B 61 MET cc_start: 0.5789 (mmm) cc_final: 0.5383 (mmm) REVERT: 0B 82 ILE cc_start: 0.9100 (tt) cc_final: 0.8859 (tp) REVERT: 0B 159 THR cc_start: 0.7158 (OUTLIER) cc_final: 0.5108 (p) REVERT: 0B 192 GLN cc_start: 0.5785 (OUTLIER) cc_final: 0.4875 (pp30) REVERT: 0B 281 ILE cc_start: 0.9243 (mt) cc_final: 0.9037 (mt) REVERT: 0C 7 GLN cc_start: 0.8785 (mm-40) cc_final: 0.8385 (mt0) REVERT: 0C 9 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.8368 (ptm160) REVERT: 0C 26 GLU cc_start: 0.7808 (tm-30) cc_final: 0.7494 (tm-30) REVERT: 0C 61 MET cc_start: 0.5846 (mmm) cc_final: 0.5161 (mmm) REVERT: 0C 79 TRP cc_start: 0.8542 (t60) cc_final: 0.8121 (t60) REVERT: 0C 159 THR cc_start: 0.7545 (OUTLIER) cc_final: 0.5592 (p) REVERT: 0C 192 GLN cc_start: 0.5327 (OUTLIER) cc_final: 0.4009 (tm-30) REVERT: 0C 249 ASP cc_start: 0.7858 (p0) cc_final: 0.7644 (p0) REVERT: 0C 285 MET cc_start: 0.8187 (mmm) cc_final: 0.7078 (mmm) REVERT: 0C 286 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8529 (mm-40) REVERT: 0D 14 MET cc_start: 0.9050 (tmm) cc_final: 0.8489 (tmm) REVERT: 0D 57 ARG cc_start: 0.8621 (mmm-85) cc_final: 0.7707 (tpt-90) REVERT: 0D 61 MET cc_start: 0.6235 (mmm) cc_final: 0.5942 (mmm) REVERT: 0D 75 HIS cc_start: 0.8757 (t-90) cc_final: 0.8037 (t-90) REVERT: 0D 79 TRP cc_start: 0.8523 (t60) cc_final: 0.8071 (t60) REVERT: 0D 139 LYS cc_start: 0.7761 (mptt) cc_final: 0.7436 (mmmt) REVERT: 0D 159 THR cc_start: 0.7573 (OUTLIER) cc_final: 0.5726 (p) REVERT: 0D 211 ASP cc_start: 0.6870 (t0) cc_final: 0.6355 (p0) REVERT: 0D 261 GLN cc_start: 0.7731 (mt0) cc_final: 0.7499 (mt0) REVERT: 0D 281 ILE cc_start: 0.9321 (mt) cc_final: 0.8780 (mt) REVERT: 0D 285 MET cc_start: 0.8214 (mmm) cc_final: 0.7955 (mmm) REVERT: 0E 57 ARG cc_start: 0.8531 (mmm-85) cc_final: 0.7809 (tpt-90) REVERT: 0E 60 TYR cc_start: 0.6853 (t80) cc_final: 0.6106 (t80) REVERT: 0E 159 THR cc_start: 0.7722 (OUTLIER) cc_final: 0.5648 (p) REVERT: 0E 212 THR cc_start: 0.8673 (m) cc_final: 0.8422 (p) REVERT: 0E 281 ILE cc_start: 0.9206 (mt) cc_final: 0.8642 (mt) REVERT: 0F 7 GLN cc_start: 0.8531 (mm-40) cc_final: 0.7364 (mm-40) REVERT: 0F 9 ARG cc_start: 0.8404 (ptm160) cc_final: 0.7646 (ptm160) REVERT: 0F 54 HIS cc_start: 0.7781 (m-70) cc_final: 0.7242 (m-70) REVERT: 0F 57 ARG cc_start: 0.8535 (mmm-85) cc_final: 0.8206 (mmm-85) REVERT: 0F 60 TYR cc_start: 0.7041 (OUTLIER) cc_final: 0.6797 (t80) REVERT: 0F 82 ILE cc_start: 0.9241 (OUTLIER) cc_final: 0.8877 (tp) REVERT: 0F 94 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7666 (mm-30) REVERT: 0F 159 THR cc_start: 0.7800 (OUTLIER) cc_final: 0.5729 (p) REVERT: 0F 281 ILE cc_start: 0.8816 (mt) cc_final: 0.8236 (mt) REVERT: 0G 22 LEU cc_start: 0.7019 (mt) cc_final: 0.6812 (mt) REVERT: 0G 57 ARG cc_start: 0.8693 (mmm-85) cc_final: 0.7760 (mmm-85) REVERT: 0G 60 TYR cc_start: 0.7362 (t80) cc_final: 0.6898 (t80) REVERT: 0G 74 PHE cc_start: 0.8750 (t80) cc_final: 0.8274 (t80) REVERT: 0G 82 ILE cc_start: 0.9155 (OUTLIER) cc_final: 0.8748 (mm) REVERT: 0G 94 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7806 (mm-30) REVERT: 0H 9 ARG cc_start: 0.8642 (ptm160) cc_final: 0.7955 (ptm160) REVERT: 0H 57 ARG cc_start: 0.8701 (mmm-85) cc_final: 0.7963 (mmm160) REVERT: 0H 61 MET cc_start: 0.6600 (mmm) cc_final: 0.6190 (mmm) REVERT: 0H 79 TRP cc_start: 0.8382 (t60) cc_final: 0.8060 (t60) REVERT: 0H 82 ILE cc_start: 0.9199 (OUTLIER) cc_final: 0.8708 (tp) REVERT: 0H 83 ASN cc_start: 0.8674 (m-40) cc_final: 0.8228 (m110) REVERT: 0H 90 LEU cc_start: 0.9181 (tp) cc_final: 0.8552 (tt) REVERT: 0H 123 ASP cc_start: 0.7686 (m-30) cc_final: 0.7431 (m-30) REVERT: 0H 139 LYS cc_start: 0.7568 (mptt) cc_final: 0.7178 (mmmt) REVERT: 0H 159 THR cc_start: 0.7344 (OUTLIER) cc_final: 0.5420 (p) REVERT: 0H 192 GLN cc_start: 0.4940 (OUTLIER) cc_final: 0.2787 (tm-30) REVERT: 0H 248 GLU cc_start: 0.7282 (mp0) cc_final: 0.7077 (mp0) REVERT: 0H 249 ASP cc_start: 0.8313 (p0) cc_final: 0.8036 (p0) REVERT: 0H 281 ILE cc_start: 0.9348 (mt) cc_final: 0.8690 (mt) REVERT: 0H 285 MET cc_start: 0.8232 (mmm) cc_final: 0.7846 (mmm) REVERT: 0I 14 MET cc_start: 0.8611 (tmm) cc_final: 0.8223 (tmm) REVERT: 0I 26 GLU cc_start: 0.7829 (tm-30) cc_final: 0.7622 (tm-30) REVERT: 0I 55 PHE cc_start: 0.8642 (t80) cc_final: 0.8356 (t80) REVERT: 0I 61 MET cc_start: 0.6057 (tmm) cc_final: 0.5635 (tmm) REVERT: 0I 79 TRP cc_start: 0.8417 (t60) cc_final: 0.8108 (t60) REVERT: 0I 90 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8657 (tp) REVERT: 0I 159 THR cc_start: 0.7494 (OUTLIER) cc_final: 0.5711 (p) REVERT: 0I 167 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.8019 (mp) REVERT: 0I 192 GLN cc_start: 0.5132 (OUTLIER) cc_final: 0.3009 (tm-30) REVERT: 0I 281 ILE cc_start: 0.9222 (mt) cc_final: 0.8884 (mt) REVERT: 0I 282 PHE cc_start: 0.8736 (m-10) cc_final: 0.8387 (m-10) REVERT: 0I 285 MET cc_start: 0.8384 (mmm) cc_final: 0.7437 (mmm) REVERT: 0J 9 ARG cc_start: 0.8872 (mtm110) cc_final: 0.8477 (ttm110) REVERT: 0J 52 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7630 (mt-10) REVERT: 0J 57 ARG cc_start: 0.8563 (mmm-85) cc_final: 0.8305 (mmm-85) REVERT: 0J 79 TRP cc_start: 0.8571 (t60) cc_final: 0.8096 (t60) REVERT: 0J 81 MET cc_start: 0.9133 (OUTLIER) cc_final: 0.8732 (ttm) REVERT: 0J 94 GLU cc_start: 0.7942 (mm-30) cc_final: 0.7671 (mm-30) REVERT: 0J 281 ILE cc_start: 0.9132 (mt) cc_final: 0.8719 (mt) REVERT: 0J 285 MET cc_start: 0.8171 (mmm) cc_final: 0.7871 (mmm) REVERT: 0K 79 TRP cc_start: 0.8413 (t60) cc_final: 0.7958 (t60) REVERT: 0K 87 PHE cc_start: 0.7964 (m-10) cc_final: 0.7691 (m-10) REVERT: 0K 94 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7401 (mm-30) REVERT: 0K 159 THR cc_start: 0.7834 (OUTLIER) cc_final: 0.5790 (p) REVERT: 0K 192 GLN cc_start: 0.5546 (OUTLIER) cc_final: 0.3243 (tm-30) REVERT: 0K 272 GLU cc_start: 0.7520 (mm-30) cc_final: 0.6925 (tm-30) REVERT: 0K 280 ARG cc_start: 0.8459 (ttt180) cc_final: 0.8248 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9244 (mt) cc_final: 0.8342 (mt) REVERT: 0K 285 MET cc_start: 0.8203 (mmm) cc_final: 0.7797 (mmm) REVERT: 0K 286 GLN cc_start: 0.8607 (mm-40) cc_final: 0.7840 (mm110) REVERT: 0L 27 LYS cc_start: 0.8644 (ptpp) cc_final: 0.8403 (pttm) REVERT: 0L 54 HIS cc_start: 0.8641 (m170) cc_final: 0.8176 (m90) REVERT: 0L 57 ARG cc_start: 0.8428 (mmm-85) cc_final: 0.7921 (mmm-85) REVERT: 0L 145 LYS cc_start: 0.7631 (tmmt) cc_final: 0.7405 (mmtm) REVERT: 0L 268 MET cc_start: 0.6923 (mtm) cc_final: 0.5913 (mtm) REVERT: 0L 281 ILE cc_start: 0.8991 (mt) cc_final: 0.8597 (mt) REVERT: A 39 MET cc_start: 0.8563 (mmp) cc_final: 0.8250 (mmt) REVERT: A 64 MET cc_start: 0.5558 (ptt) cc_final: 0.5112 (ptt) REVERT: C 41 LYS cc_start: 0.9062 (mttm) cc_final: 0.8658 (mmtp) REVERT: C 60 TRP cc_start: 0.8475 (OUTLIER) cc_final: 0.7949 (t60) REVERT: D 41 LYS cc_start: 0.8717 (mttt) cc_final: 0.8444 (mtmt) REVERT: F 38 LYS cc_start: 0.9264 (tttm) cc_final: 0.8889 (tmmt) REVERT: G 64 MET cc_start: 0.5188 (ptt) cc_final: 0.4703 (ptt) REVERT: H 41 LYS cc_start: 0.8156 (mttt) cc_final: 0.7823 (mttt) REVERT: H 46 LEU cc_start: 0.9647 (mt) cc_final: 0.9400 (mt) REVERT: I 60 TRP cc_start: 0.7906 (OUTLIER) cc_final: 0.7551 (t60) REVERT: J 40 ASN cc_start: 0.8539 (m-40) cc_final: 0.8124 (m-40) REVERT: J 48 GLU cc_start: 0.8844 (pp20) cc_final: 0.8451 (pp20) REVERT: L 38 LYS cc_start: 0.9271 (tptt) cc_final: 0.9065 (ttpp) REVERT: L 47 ASN cc_start: 0.8898 (m-40) cc_final: 0.8613 (m-40) REVERT: M 36 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8522 (mp) REVERT: M 38 LYS cc_start: 0.8837 (mttt) cc_final: 0.8615 (mmmt) REVERT: M 40 ASN cc_start: 0.8699 (m-40) cc_final: 0.8198 (m-40) REVERT: M 60 TRP cc_start: 0.7305 (OUTLIER) cc_final: 0.6735 (t60) REVERT: N 47 ASN cc_start: 0.8947 (m-40) cc_final: 0.8747 (p0) REVERT: O 39 MET cc_start: 0.8986 (mtp) cc_final: 0.8778 (mtp) REVERT: O 56 LEU cc_start: 0.7063 (mm) cc_final: 0.6720 (mt) REVERT: O 60 TRP cc_start: 0.7878 (t60) cc_final: 0.7378 (t60) REVERT: Q 39 MET cc_start: 0.8743 (ptm) cc_final: 0.8427 (ptm) REVERT: R 40 ASN cc_start: 0.8678 (m-40) cc_final: 0.8221 (m-40) REVERT: R 60 TRP cc_start: 0.8140 (t60) cc_final: 0.7717 (t60) REVERT: U 60 TRP cc_start: 0.8147 (t60) cc_final: 0.7872 (t60) REVERT: V 36 LEU cc_start: 0.8926 (mt) cc_final: 0.8704 (mt) REVERT: V 64 MET cc_start: 0.4597 (ptt) cc_final: 0.3802 (ptt) REVERT: X 38 LYS cc_start: 0.9210 (tptt) cc_final: 0.8838 (ttpp) REVERT: X 41 LYS cc_start: 0.9010 (mtpt) cc_final: 0.8805 (mmmm) REVERT: Y 64 MET cc_start: 0.4067 (ptt) cc_final: 0.3668 (ptt) REVERT: b 36 LEU cc_start: 0.8911 (mt) cc_final: 0.8535 (mm) REVERT: b 38 LYS cc_start: 0.8848 (mmmt) cc_final: 0.8559 (mmmt) REVERT: d 38 LYS cc_start: 0.9079 (tptt) cc_final: 0.8752 (ttpp) REVERT: d 41 LYS cc_start: 0.9407 (mmtp) cc_final: 0.9199 (tptt) REVERT: e 36 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8444 (mt) REVERT: e 38 LYS cc_start: 0.8917 (mttt) cc_final: 0.8651 (mmmt) REVERT: e 40 ASN cc_start: 0.8797 (m-40) cc_final: 0.8322 (m-40) REVERT: e 44 HIS cc_start: 0.8958 (t-90) cc_final: 0.8635 (t-90) REVERT: f 38 LYS cc_start: 0.9210 (tttp) cc_final: 0.8781 (tttp) REVERT: g 24 TYR cc_start: 0.7163 (p90) cc_final: 0.6698 (p90) REVERT: g 38 LYS cc_start: 0.9281 (tptt) cc_final: 0.8976 (ttpp) REVERT: g 39 MET cc_start: 0.8947 (mtp) cc_final: 0.8246 (mtp) REVERT: g 41 LYS cc_start: 0.9304 (mmtm) cc_final: 0.9037 (mmtt) REVERT: g 56 LEU cc_start: 0.7260 (mm) cc_final: 0.6787 (tt) REVERT: h 36 LEU cc_start: 0.9121 (mt) cc_final: 0.8672 (mt) REVERT: h 38 LYS cc_start: 0.9097 (mttt) cc_final: 0.8876 (mmmt) REVERT: h 39 MET cc_start: 0.8440 (mmp) cc_final: 0.7879 (mmt) REVERT: h 40 ASN cc_start: 0.8660 (m-40) cc_final: 0.8291 (m-40) REVERT: j 38 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8319 (ttpp) outliers start: 427 outliers final: 332 residues processed: 3459 average time/residue: 0.6956 time to fit residues: 4016.9276 Evaluate side-chains 3636 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 3267 time to evaluate : 6.328 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 37 GLN Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 109 TYR Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 157 THR Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 176 ASN Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0a residue 260 SER Chi-restraints excluded: chain 0b residue 51 SER Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 179 GLU Chi-restraints excluded: chain 0b residue 191 LEU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 214 LYS Chi-restraints excluded: chain 0b residue 227 ILE Chi-restraints excluded: chain 0b residue 250 ILE Chi-restraints excluded: chain 0b residue 253 SER Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 66 TYR Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 94 ARG Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 141 LEU Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 146 GLU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 42 GLU Chi-restraints excluded: chain 0d residue 66 TYR Chi-restraints excluded: chain 0d residue 104 PHE Chi-restraints excluded: chain 0d residue 109 TYR Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 157 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 253 SER Chi-restraints excluded: chain 0d residue 274 LEU Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 47 THR Chi-restraints excluded: chain 0e residue 51 SER Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 179 GLU Chi-restraints excluded: chain 0e residue 197 GLU Chi-restraints excluded: chain 0e residue 274 LEU Chi-restraints excluded: chain 0f residue 26 HIS Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 94 ARG Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 164 ASN Chi-restraints excluded: chain 0f residue 176 ASN Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 274 LEU Chi-restraints excluded: chain 0g residue 26 HIS Chi-restraints excluded: chain 0g residue 102 LYS Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 157 THR Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 172 LYS Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 227 ILE Chi-restraints excluded: chain 0g residue 250 ILE Chi-restraints excluded: chain 0h residue 26 HIS Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 157 THR Chi-restraints excluded: chain 0h residue 164 ASN Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 252 SER Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 66 TYR Chi-restraints excluded: chain 0i residue 108 ASN Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 157 THR Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 172 LYS Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 191 LEU Chi-restraints excluded: chain 0i residue 197 GLU Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 117 MET Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 176 ASN Chi-restraints excluded: chain 0j residue 227 ILE Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0j residue 259 LYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0j residue 268 ILE Chi-restraints excluded: chain 0j residue 274 LEU Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 47 THR Chi-restraints excluded: chain 0k residue 92 VAL Chi-restraints excluded: chain 0k residue 109 TYR Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 176 ASN Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 274 LEU Chi-restraints excluded: chain 0l residue 12 ILE Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 34 LEU Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 117 MET Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 157 THR Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 274 LEU Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 102 GLU Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 119 ASN Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 124 VAL Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 216 THR Chi-restraints excluded: chain 0A residue 288 LEU Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 78 THR Chi-restraints excluded: chain 0B residue 80 LEU Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 204 THR Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0B residue 266 LEU Chi-restraints excluded: chain 0C residue 9 ARG Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 204 THR Chi-restraints excluded: chain 0C residue 213 THR Chi-restraints excluded: chain 0C residue 277 ILE Chi-restraints excluded: chain 0C residue 288 LEU Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 104 THR Chi-restraints excluded: chain 0D residue 120 ASP Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 159 THR Chi-restraints excluded: chain 0D residue 204 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0D residue 277 ILE Chi-restraints excluded: chain 0D residue 288 LEU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 74 PHE Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 159 THR Chi-restraints excluded: chain 0E residue 278 GLU Chi-restraints excluded: chain 0E residue 288 LEU Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 60 TYR Chi-restraints excluded: chain 0F residue 64 ILE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 78 THR Chi-restraints excluded: chain 0F residue 81 MET Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 102 GLU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 143 THR Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 167 LEU Chi-restraints excluded: chain 0F residue 213 THR Chi-restraints excluded: chain 0F residue 216 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 277 ILE Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 82 ILE Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 104 THR Chi-restraints excluded: chain 0G residue 120 ASP Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 255 VAL Chi-restraints excluded: chain 0G residue 277 ILE Chi-restraints excluded: chain 0G residue 288 LEU Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 35 LEU Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 78 THR Chi-restraints excluded: chain 0H residue 82 ILE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 120 ASP Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 159 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 212 THR Chi-restraints excluded: chain 0H residue 216 THR Chi-restraints excluded: chain 0H residue 274 LEU Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 74 PHE Chi-restraints excluded: chain 0I residue 90 LEU Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 167 LEU Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 212 THR Chi-restraints excluded: chain 0I residue 213 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0I residue 260 THR Chi-restraints excluded: chain 0I residue 292 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 75 HIS Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 81 MET Chi-restraints excluded: chain 0J residue 116 THR Chi-restraints excluded: chain 0J residue 133 THR Chi-restraints excluded: chain 0J residue 159 THR Chi-restraints excluded: chain 0J residue 167 LEU Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 78 THR Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 213 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 277 ILE Chi-restraints excluded: chain 0K residue 278 GLU Chi-restraints excluded: chain 0K residue 288 LEU Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 116 THR Chi-restraints excluded: chain 0L residue 134 SER Chi-restraints excluded: chain 0L residue 143 THR Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 288 LEU Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 54 ASN Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain B residue 35 LEU Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain E residue 35 LEU Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 46 LEU Chi-restraints excluded: chain G residue 59 GLU Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 35 LEU Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain J residue 64 MET Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 68 LEU Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 39 MET Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain M residue 64 MET Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 37 GLU Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 60 TRP Chi-restraints excluded: chain P residue 64 MET Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain V residue 46 LEU Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 LYS Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Y residue 60 TRP Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain Z residue 35 LEU Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 34 THR Chi-restraints excluded: chain b residue 46 LEU Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 60 TRP Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain g residue 61 ASN Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 60 TRP Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 35 LEU Chi-restraints excluded: chain i residue 64 MET Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 516 optimal weight: 2.9990 chunk 831 optimal weight: 6.9990 chunk 507 optimal weight: 1.9990 chunk 394 optimal weight: 0.9990 chunk 578 optimal weight: 1.9990 chunk 872 optimal weight: 0.0010 chunk 803 optimal weight: 0.5980 chunk 694 optimal weight: 8.9990 chunk 72 optimal weight: 0.6980 chunk 536 optimal weight: 0.5980 chunk 426 optimal weight: 0.9990 overall best weight: 0.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 59 GLN ** 0c 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 58 HIS 0e 211 ASN 0f 32 GLN 0f 37 GLN ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 16 GLN ** 0g 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 32 GLN 0k 37 GLN 0k 176 ASN ** 0l 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0B 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0B 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 192 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 192 GLN 0C 261 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0E 54 HIS 0E 261 GLN ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 192 GLN 0H 279 GLN ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN 0I 261 GLN ** 0J 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 75 HIS ** 0K 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN 0K 261 GLN ** 0L 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 54 ASN ** X 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 ASN e 61 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7295 moved from start: 0.6426 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 72960 Z= 0.246 Angle : 0.796 15.651 98640 Z= 0.407 Chirality : 0.045 0.249 10824 Planarity : 0.004 0.088 12816 Dihedral : 5.381 29.179 9592 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 25.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.46 % Favored : 92.54 % Rotamer: Outliers : 4.90 % Allowed : 28.39 % Favored : 66.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.09), residues: 8736 helix: 0.37 (0.08), residues: 3924 sheet: -3.08 (0.11), residues: 1680 loop : -1.68 (0.12), residues: 3132 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.104 0.003 TRP0E 79 HIS 0.016 0.002 HIS0K 54 PHE 0.036 0.002 PHE0d 224 TYR 0.031 0.002 TYR0c 107 ARG 0.016 0.001 ARG0k 281 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17472 Ramachandran restraints generated. 8736 Oldfield, 0 Emsley, 8736 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3671 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 3292 time to evaluate : 6.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 23 TRP cc_start: 0.8236 (m100) cc_final: 0.7146 (m100) REVERT: 0a 36 TYR cc_start: 0.7252 (m-10) cc_final: 0.6990 (m-10) REVERT: 0a 54 GLU cc_start: 0.7938 (tp30) cc_final: 0.7579 (tp30) REVERT: 0a 59 GLN cc_start: 0.8422 (mt0) cc_final: 0.7747 (mt0) REVERT: 0a 60 PHE cc_start: 0.8873 (m-10) cc_final: 0.8625 (m-10) REVERT: 0a 102 LYS cc_start: 0.8482 (tppt) cc_final: 0.8270 (ptmt) REVERT: 0a 112 MET cc_start: 0.6194 (pmm) cc_final: 0.5361 (pmm) REVERT: 0a 143 GLU cc_start: 0.8992 (tp30) cc_final: 0.8401 (tp30) REVERT: 0a 145 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.7958 (ttmm) REVERT: 0a 147 ILE cc_start: 0.9131 (mt) cc_final: 0.8798 (mt) REVERT: 0a 214 LYS cc_start: 0.9627 (tptt) cc_final: 0.9423 (tptt) REVERT: 0a 215 ASN cc_start: 0.8680 (m-40) cc_final: 0.8299 (t0) REVERT: 0a 220 GLU cc_start: 0.8685 (tp30) cc_final: 0.8417 (tp30) REVERT: 0b 102 LYS cc_start: 0.8479 (tppt) cc_final: 0.8101 (tttm) REVERT: 0b 141 LEU cc_start: 0.9208 (mt) cc_final: 0.8846 (mt) REVERT: 0b 181 ASN cc_start: 0.7644 (m-40) cc_final: 0.6921 (m-40) REVERT: 0b 215 ASN cc_start: 0.8847 (m-40) cc_final: 0.7996 (t0) REVERT: 0b 222 MET cc_start: 0.6663 (mmp) cc_final: 0.5213 (mtt) REVERT: 0b 260 SER cc_start: 0.8716 (m) cc_final: 0.8198 (t) REVERT: 0c 23 TRP cc_start: 0.8256 (m100) cc_final: 0.7554 (m100) REVERT: 0c 27 TYR cc_start: 0.8972 (m-80) cc_final: 0.7878 (m-80) REVERT: 0c 32 GLN cc_start: 0.8621 (OUTLIER) cc_final: 0.8371 (tp40) REVERT: 0c 54 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7671 (tp30) REVERT: 0c 102 LYS cc_start: 0.8491 (tppt) cc_final: 0.8158 (ttpt) REVERT: 0c 106 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7496 (mm) REVERT: 0c 117 MET cc_start: 0.7854 (mtt) cc_final: 0.7587 (mtm) REVERT: 0c 137 PHE cc_start: 0.8124 (m-80) cc_final: 0.7805 (m-80) REVERT: 0c 143 GLU cc_start: 0.8990 (tp30) cc_final: 0.8251 (tp30) REVERT: 0c 146 GLU cc_start: 0.8479 (OUTLIER) cc_final: 0.8087 (tt0) REVERT: 0c 147 ILE cc_start: 0.9245 (mt) cc_final: 0.8402 (mt) REVERT: 0c 188 HIS cc_start: 0.7412 (t-90) cc_final: 0.7008 (t-90) REVERT: 0c 213 GLN cc_start: 0.9291 (tp40) cc_final: 0.9000 (tp40) REVERT: 0c 215 ASN cc_start: 0.8673 (m-40) cc_final: 0.8082 (t0) REVERT: 0c 220 GLU cc_start: 0.8847 (tp30) cc_final: 0.8645 (tp30) REVERT: 0c 222 MET cc_start: 0.7502 (mmp) cc_final: 0.5705 (mtp) REVERT: 0c 248 GLU cc_start: 0.7275 (tp30) cc_final: 0.6929 (tp30) REVERT: 0c 267 LYS cc_start: 0.8117 (mttm) cc_final: 0.7725 (mmtt) REVERT: 0d 59 GLN cc_start: 0.8326 (mt0) cc_final: 0.7950 (mp10) REVERT: 0d 104 PHE cc_start: 0.5602 (OUTLIER) cc_final: 0.4686 (t80) REVERT: 0d 137 PHE cc_start: 0.7579 (m-80) cc_final: 0.7352 (m-80) REVERT: 0d 143 GLU cc_start: 0.8835 (tp30) cc_final: 0.8054 (tp30) REVERT: 0d 147 ILE cc_start: 0.9075 (mt) cc_final: 0.8539 (mt) REVERT: 0d 166 ASN cc_start: 0.8715 (m-40) cc_final: 0.8462 (m-40) REVERT: 0d 173 GLN cc_start: 0.9135 (tp40) cc_final: 0.8829 (mm-40) REVERT: 0d 176 ASN cc_start: 0.8544 (t0) cc_final: 0.8119 (t0) REVERT: 0d 199 PHE cc_start: 0.8380 (t80) cc_final: 0.7868 (t80) REVERT: 0d 214 LYS cc_start: 0.9674 (tptt) cc_final: 0.9248 (tptt) REVERT: 0d 215 ASN cc_start: 0.8739 (m-40) cc_final: 0.8081 (t0) REVERT: 0d 229 ASN cc_start: 0.7376 (t0) cc_final: 0.6896 (t0) REVERT: 0d 261 ARG cc_start: 0.8335 (mmt-90) cc_final: 0.7849 (mmt180) REVERT: 0d 266 GLU cc_start: 0.8914 (mm-30) cc_final: 0.8638 (mm-30) REVERT: 0d 267 LYS cc_start: 0.7757 (mmtt) cc_final: 0.7302 (mmtt) REVERT: 0e 20 ARG cc_start: 0.8616 (mtp180) cc_final: 0.8343 (mtm-85) REVERT: 0e 36 TYR cc_start: 0.7369 (m-10) cc_final: 0.6875 (m-10) REVERT: 0e 59 GLN cc_start: 0.8231 (mt0) cc_final: 0.7932 (mt0) REVERT: 0e 126 MET cc_start: 0.8884 (tpt) cc_final: 0.8481 (tpt) REVERT: 0e 140 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7786 (mm-30) REVERT: 0e 143 GLU cc_start: 0.9054 (tp30) cc_final: 0.7913 (tp30) REVERT: 0e 147 ILE cc_start: 0.9270 (mt) cc_final: 0.8619 (mt) REVERT: 0e 162 ARG cc_start: 0.8711 (ttm110) cc_final: 0.8401 (ttm110) REVERT: 0e 188 HIS cc_start: 0.7648 (t-90) cc_final: 0.7343 (t-90) REVERT: 0e 215 ASN cc_start: 0.8769 (m-40) cc_final: 0.8266 (t0) REVERT: 0e 222 MET cc_start: 0.8514 (mmp) cc_final: 0.7101 (mtp) REVERT: 0f 36 TYR cc_start: 0.7830 (m-10) cc_final: 0.7260 (m-10) REVERT: 0f 54 GLU cc_start: 0.7518 (tp30) cc_final: 0.6825 (tp30) REVERT: 0f 59 GLN cc_start: 0.8346 (mt0) cc_final: 0.7796 (mt0) REVERT: 0f 94 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.8035 (tpt90) REVERT: 0f 105 LYS cc_start: 0.8043 (tmmt) cc_final: 0.7527 (pptt) REVERT: 0f 117 MET cc_start: 0.6956 (OUTLIER) cc_final: 0.6184 (ttp) REVERT: 0f 143 GLU cc_start: 0.8680 (tp30) cc_final: 0.7877 (tp30) REVERT: 0f 147 ILE cc_start: 0.9092 (mt) cc_final: 0.8466 (mt) REVERT: 0f 153 ASN cc_start: 0.8344 (t0) cc_final: 0.7999 (t0) REVERT: 0f 164 ASN cc_start: 0.8758 (OUTLIER) cc_final: 0.8463 (p0) REVERT: 0f 173 GLN cc_start: 0.9062 (tp40) cc_final: 0.8759 (mm-40) REVERT: 0f 215 ASN cc_start: 0.8581 (m-40) cc_final: 0.8245 (t0) REVERT: 0f 267 LYS cc_start: 0.8608 (mttm) cc_final: 0.8309 (mmtt) REVERT: 0g 13 ASN cc_start: 0.8391 (t0) cc_final: 0.7915 (t0) REVERT: 0g 17 ARG cc_start: 0.9135 (tmm-80) cc_final: 0.8746 (tmm-80) REVERT: 0g 18 GLN cc_start: 0.9236 (mt0) cc_final: 0.8958 (mp10) REVERT: 0g 42 GLU cc_start: 0.7817 (tt0) cc_final: 0.7392 (tt0) REVERT: 0g 54 GLU cc_start: 0.8554 (tp30) cc_final: 0.8282 (tp30) REVERT: 0g 59 GLN cc_start: 0.8441 (mt0) cc_final: 0.7917 (mt0) REVERT: 0g 102 LYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7627 (ttpt) REVERT: 0g 105 LYS cc_start: 0.8734 (tppt) cc_final: 0.8481 (pttt) REVERT: 0g 140 GLU cc_start: 0.8433 (mm-30) cc_final: 0.8203 (mm-30) REVERT: 0g 143 GLU cc_start: 0.9045 (tp30) cc_final: 0.8252 (tp30) REVERT: 0g 146 GLU cc_start: 0.7892 (tt0) cc_final: 0.7575 (tt0) REVERT: 0g 209 LYS cc_start: 0.9197 (mptt) cc_final: 0.8776 (mptt) REVERT: 0g 214 LYS cc_start: 0.9603 (tttt) cc_final: 0.9128 (tptt) REVERT: 0g 215 ASN cc_start: 0.8619 (m-40) cc_final: 0.8171 (t0) REVERT: 0g 220 GLU cc_start: 0.8791 (tp30) cc_final: 0.8512 (tp30) REVERT: 0g 222 MET cc_start: 0.8181 (mmp) cc_final: 0.6326 (mtm) REVERT: 0g 266 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8768 (mm-30) REVERT: 0h 17 ARG cc_start: 0.9104 (ttt180) cc_final: 0.8882 (ttt180) REVERT: 0h 36 TYR cc_start: 0.6786 (m-10) cc_final: 0.6567 (m-10) REVERT: 0h 59 GLN cc_start: 0.8377 (mt0) cc_final: 0.7782 (mt0) REVERT: 0h 102 LYS cc_start: 0.8484 (tppt) cc_final: 0.8023 (ttpp) REVERT: 0h 112 MET cc_start: 0.6649 (ppp) cc_final: 0.6422 (ppp) REVERT: 0h 137 PHE cc_start: 0.8726 (m-80) cc_final: 0.7895 (m-10) REVERT: 0h 143 GLU cc_start: 0.8888 (tp30) cc_final: 0.8313 (tp30) REVERT: 0h 144 LEU cc_start: 0.9484 (mp) cc_final: 0.9240 (mm) REVERT: 0h 147 ILE cc_start: 0.9133 (mt) cc_final: 0.8284 (mt) REVERT: 0h 153 ASN cc_start: 0.8621 (t0) cc_final: 0.8357 (t0) REVERT: 0h 176 ASN cc_start: 0.8810 (t0) cc_final: 0.8502 (t0) REVERT: 0h 179 GLU cc_start: 0.8157 (mm-30) cc_final: 0.7735 (mm-30) REVERT: 0h 181 ASN cc_start: 0.7709 (m-40) cc_final: 0.6933 (m-40) REVERT: 0h 215 ASN cc_start: 0.8839 (m-40) cc_final: 0.8053 (t0) REVERT: 0h 224 PHE cc_start: 0.8271 (t80) cc_final: 0.7995 (t80) REVERT: 0i 59 GLN cc_start: 0.8505 (mt0) cc_final: 0.8244 (mt0) REVERT: 0i 102 LYS cc_start: 0.8271 (tptp) cc_final: 0.7965 (ttpp) REVERT: 0i 105 LYS cc_start: 0.8859 (tppt) cc_final: 0.8208 (ttpt) REVERT: 0i 117 MET cc_start: 0.6624 (ttp) cc_final: 0.5820 (ttp) REVERT: 0i 143 GLU cc_start: 0.8975 (tp30) cc_final: 0.8506 (tp30) REVERT: 0i 144 LEU cc_start: 0.9677 (mt) cc_final: 0.9386 (tt) REVERT: 0i 147 ILE cc_start: 0.9355 (mt) cc_final: 0.9065 (mt) REVERT: 0i 173 GLN cc_start: 0.8935 (tp40) cc_final: 0.8713 (mm110) REVERT: 0i 176 ASN cc_start: 0.8770 (t0) cc_final: 0.8500 (t0) REVERT: 0i 189 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7258 (mp0) REVERT: 0i 213 GLN cc_start: 0.9152 (tp40) cc_final: 0.8391 (tp40) REVERT: 0i 215 ASN cc_start: 0.9126 (m-40) cc_final: 0.8236 (t0) REVERT: 0i 270 GLU cc_start: 0.7087 (mt-10) cc_final: 0.6732 (pt0) REVERT: 0j 54 GLU cc_start: 0.8614 (tp30) cc_final: 0.8040 (tp30) REVERT: 0j 59 GLN cc_start: 0.8530 (mt0) cc_final: 0.8072 (mt0) REVERT: 0j 105 LYS cc_start: 0.8823 (tppt) cc_final: 0.8486 (ttpt) REVERT: 0j 126 MET cc_start: 0.8842 (tpt) cc_final: 0.8597 (tpp) REVERT: 0j 137 PHE cc_start: 0.8319 (m-80) cc_final: 0.7969 (m-80) REVERT: 0j 143 GLU cc_start: 0.8883 (tp30) cc_final: 0.7775 (tp30) REVERT: 0j 144 LEU cc_start: 0.9531 (mp) cc_final: 0.9297 (mm) REVERT: 0j 147 ILE cc_start: 0.9180 (mt) cc_final: 0.8608 (mt) REVERT: 0j 166 ASN cc_start: 0.8624 (m-40) cc_final: 0.8327 (m-40) REVERT: 0j 179 GLU cc_start: 0.8185 (mm-30) cc_final: 0.7919 (mm-30) REVERT: 0j 181 ASN cc_start: 0.7414 (m-40) cc_final: 0.7059 (m-40) REVERT: 0j 214 LYS cc_start: 0.9624 (tptt) cc_final: 0.9328 (tptt) REVERT: 0j 215 ASN cc_start: 0.8676 (m-40) cc_final: 0.8176 (t0) REVERT: 0j 266 GLU cc_start: 0.9220 (OUTLIER) cc_final: 0.8987 (mm-30) REVERT: 0j 267 LYS cc_start: 0.8453 (mttm) cc_final: 0.8118 (mmtt) REVERT: 0k 36 TYR cc_start: 0.7457 (m-10) cc_final: 0.7223 (m-10) REVERT: 0k 37 GLN cc_start: 0.6053 (OUTLIER) cc_final: 0.5660 (pt0) REVERT: 0k 54 GLU cc_start: 0.8013 (tp30) cc_final: 0.7504 (tp30) REVERT: 0k 59 GLN cc_start: 0.8116 (mt0) cc_final: 0.7570 (mt0) REVERT: 0k 126 MET cc_start: 0.8659 (tpt) cc_final: 0.8257 (tpp) REVERT: 0k 173 GLN cc_start: 0.9161 (tp40) cc_final: 0.8893 (mm-40) REVERT: 0k 189 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7768 (mm-30) REVERT: 0k 199 PHE cc_start: 0.8574 (t80) cc_final: 0.8336 (t80) REVERT: 0k 215 ASN cc_start: 0.8683 (m-40) cc_final: 0.8064 (t0) REVERT: 0k 222 MET cc_start: 0.8291 (mmp) cc_final: 0.6618 (mtp) REVERT: 0k 257 PHE cc_start: 0.8256 (m-80) cc_final: 0.8026 (m-80) REVERT: 0k 261 ARG cc_start: 0.8100 (mmt-90) cc_final: 0.7745 (mmt180) REVERT: 0l 59 GLN cc_start: 0.8245 (mt0) cc_final: 0.7793 (mp10) REVERT: 0l 105 LYS cc_start: 0.8970 (tppt) cc_final: 0.8498 (pttt) REVERT: 0l 137 PHE cc_start: 0.7491 (m-10) cc_final: 0.7077 (m-10) REVERT: 0l 143 GLU cc_start: 0.8923 (tp30) cc_final: 0.8118 (tp30) REVERT: 0l 144 LEU cc_start: 0.9700 (mt) cc_final: 0.9490 (mt) REVERT: 0l 147 ILE cc_start: 0.9177 (mt) cc_final: 0.8500 (mt) REVERT: 0l 168 GLN cc_start: 0.8131 (tp40) cc_final: 0.7720 (tp40) REVERT: 0l 189 GLU cc_start: 0.8266 (mm-30) cc_final: 0.7920 (mm-30) REVERT: 0l 215 ASN cc_start: 0.8776 (m-40) cc_final: 0.8018 (t0) REVERT: 0l 227 ILE cc_start: 0.7211 (mp) cc_final: 0.6917 (tp) REVERT: 0l 267 LYS cc_start: 0.7951 (mmtt) cc_final: 0.7285 (mmtt) REVERT: 0A 7 GLN cc_start: 0.9173 (mm-40) cc_final: 0.8630 (mm-40) REVERT: 0A 54 HIS cc_start: 0.8226 (m170) cc_final: 0.7942 (m-70) REVERT: 0A 57 ARG cc_start: 0.8807 (mmm-85) cc_final: 0.8155 (mmm-85) REVERT: 0A 102 GLU cc_start: 0.7599 (OUTLIER) cc_final: 0.7090 (tt0) REVERT: 0A 139 LYS cc_start: 0.7606 (mptt) cc_final: 0.7051 (mmmt) REVERT: 0A 159 THR cc_start: 0.8040 (OUTLIER) cc_final: 0.6156 (p) REVERT: 0B 9 ARG cc_start: 0.8349 (ptm-80) cc_final: 0.7668 (ptm160) REVERT: 0B 13 GLU cc_start: 0.8712 (mt-10) cc_final: 0.8286 (mt-10) REVERT: 0B 61 MET cc_start: 0.5710 (mmm) cc_final: 0.5369 (mmm) REVERT: 0B 82 ILE cc_start: 0.9156 (tt) cc_final: 0.8804 (tp) REVERT: 0B 99 ASP cc_start: 0.8370 (t0) cc_final: 0.8169 (t0) REVERT: 0B 159 THR cc_start: 0.7067 (OUTLIER) cc_final: 0.4988 (p) REVERT: 0B 192 GLN cc_start: 0.5623 (OUTLIER) cc_final: 0.4645 (pp30) REVERT: 0B 281 ILE cc_start: 0.9250 (mt) cc_final: 0.9001 (mt) REVERT: 0C 7 GLN cc_start: 0.8730 (mm-40) cc_final: 0.8403 (mt0) REVERT: 0C 9 ARG cc_start: 0.8821 (OUTLIER) cc_final: 0.8289 (ptm160) REVERT: 0C 61 MET cc_start: 0.5729 (mmm) cc_final: 0.4828 (mmm) REVERT: 0C 79 TRP cc_start: 0.8569 (t60) cc_final: 0.8099 (t60) REVERT: 0C 115 ASP cc_start: 0.8581 (m-30) cc_final: 0.8077 (t0) REVERT: 0C 159 THR cc_start: 0.7486 (OUTLIER) cc_final: 0.5583 (p) REVERT: 0C 192 GLN cc_start: 0.5302 (OUTLIER) cc_final: 0.3596 (tm-30) REVERT: 0C 249 ASP cc_start: 0.7851 (p0) cc_final: 0.7617 (p0) REVERT: 0C 285 MET cc_start: 0.8133 (mmm) cc_final: 0.7126 (mmm) REVERT: 0C 286 GLN cc_start: 0.8746 (mm-40) cc_final: 0.8461 (mm-40) REVERT: 0D 14 MET cc_start: 0.9059 (tmm) cc_final: 0.8503 (tmm) REVERT: 0D 57 ARG cc_start: 0.8620 (mmm-85) cc_final: 0.7857 (mmm-85) REVERT: 0D 61 MET cc_start: 0.6185 (mmm) cc_final: 0.5911 (mmm) REVERT: 0D 78 THR cc_start: 0.8532 (m) cc_final: 0.8169 (p) REVERT: 0D 79 TRP cc_start: 0.8530 (t60) cc_final: 0.8042 (t60) REVERT: 0D 139 LYS cc_start: 0.7744 (mptt) cc_final: 0.7484 (mmmt) REVERT: 0D 211 ASP cc_start: 0.6667 (t0) cc_final: 0.6347 (p0) REVERT: 0D 249 ASP cc_start: 0.8364 (p0) cc_final: 0.8146 (p0) REVERT: 0D 268 MET cc_start: 0.7094 (mmp) cc_final: 0.6733 (mmp) REVERT: 0D 281 ILE cc_start: 0.9321 (mt) cc_final: 0.8762 (mt) REVERT: 0D 285 MET cc_start: 0.8210 (mmm) cc_final: 0.7934 (mmm) REVERT: 0E 9 ARG cc_start: 0.8238 (ptm-80) cc_final: 0.7746 (ptm160) REVERT: 0E 60 TYR cc_start: 0.6878 (t80) cc_final: 0.6371 (t80) REVERT: 0E 159 THR cc_start: 0.7693 (OUTLIER) cc_final: 0.5641 (p) REVERT: 0E 212 THR cc_start: 0.8686 (m) cc_final: 0.8429 (p) REVERT: 0F 9 ARG cc_start: 0.8336 (ptm160) cc_final: 0.8037 (ptm-80) REVERT: 0F 35 LEU cc_start: 0.9318 (tp) cc_final: 0.8858 (tp) REVERT: 0F 36 PHE cc_start: 0.8376 (m-80) cc_final: 0.8040 (m-80) REVERT: 0F 54 HIS cc_start: 0.7890 (m-70) cc_final: 0.7362 (m-70) REVERT: 0F 57 ARG cc_start: 0.8542 (mmm-85) cc_final: 0.8168 (mmm-85) REVERT: 0F 82 ILE cc_start: 0.9277 (OUTLIER) cc_final: 0.8863 (tp) REVERT: 0F 94 GLU cc_start: 0.7984 (mm-30) cc_final: 0.7693 (mm-30) REVERT: 0F 139 LYS cc_start: 0.7877 (mmtt) cc_final: 0.7300 (mmmt) REVERT: 0F 159 THR cc_start: 0.7715 (OUTLIER) cc_final: 0.5595 (p) REVERT: 0F 281 ILE cc_start: 0.8793 (mt) cc_final: 0.8363 (mt) REVERT: 0G 57 ARG cc_start: 0.8696 (mmm-85) cc_final: 0.7908 (tpp80) REVERT: 0G 60 TYR cc_start: 0.7399 (t80) cc_final: 0.6876 (t80) REVERT: 0G 74 PHE cc_start: 0.8752 (t80) cc_final: 0.8127 (t80) REVERT: 0G 82 ILE cc_start: 0.9133 (OUTLIER) cc_final: 0.8659 (mm) REVERT: 0G 94 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7769 (mm-30) REVERT: 0H 9 ARG cc_start: 0.8638 (ptm160) cc_final: 0.7902 (ptm160) REVERT: 0H 57 ARG cc_start: 0.8786 (mmm-85) cc_final: 0.8076 (mmm160) REVERT: 0H 61 MET cc_start: 0.6545 (mmm) cc_final: 0.6141 (mmm) REVERT: 0H 79 TRP cc_start: 0.8444 (t60) cc_final: 0.8166 (t60) REVERT: 0H 82 ILE cc_start: 0.9283 (OUTLIER) cc_final: 0.8819 (tp) REVERT: 0H 83 ASN cc_start: 0.8733 (m-40) cc_final: 0.8307 (m110) REVERT: 0H 123 ASP cc_start: 0.7680 (m-30) cc_final: 0.7416 (m-30) REVERT: 0H 139 LYS cc_start: 0.7479 (mptt) cc_final: 0.7105 (mmmt) REVERT: 0H 192 GLN cc_start: 0.4739 (OUTLIER) cc_final: 0.2229 (tm-30) REVERT: 0H 198 GLU cc_start: 0.7477 (tt0) cc_final: 0.7179 (mt-10) REVERT: 0H 248 GLU cc_start: 0.7172 (mp0) cc_final: 0.6972 (mp0) REVERT: 0H 249 ASP cc_start: 0.8276 (p0) cc_final: 0.8008 (p0) REVERT: 0H 281 ILE cc_start: 0.9344 (mt) cc_final: 0.8702 (mt) REVERT: 0H 285 MET cc_start: 0.8229 (mmm) cc_final: 0.7815 (mmm) REVERT: 0I 14 MET cc_start: 0.8633 (tmm) cc_final: 0.8283 (tmm) REVERT: 0I 26 GLU cc_start: 0.7875 (tm-30) cc_final: 0.7284 (tm-30) REVERT: 0I 52 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7789 (mt-10) REVERT: 0I 61 MET cc_start: 0.5934 (tmm) cc_final: 0.5563 (tmm) REVERT: 0I 79 TRP cc_start: 0.8414 (t60) cc_final: 0.8131 (t60) REVERT: 0I 115 ASP cc_start: 0.8305 (m-30) cc_final: 0.7879 (t0) REVERT: 0I 159 THR cc_start: 0.7442 (OUTLIER) cc_final: 0.5724 (p) REVERT: 0I 167 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.7998 (mp) REVERT: 0I 192 GLN cc_start: 0.4955 (OUTLIER) cc_final: 0.2485 (tm-30) REVERT: 0I 281 ILE cc_start: 0.9249 (mt) cc_final: 0.8996 (mt) REVERT: 0I 285 MET cc_start: 0.8363 (mmm) cc_final: 0.7397 (mmm) REVERT: 0J 9 ARG cc_start: 0.8803 (mtm110) cc_final: 0.8266 (ttm110) REVERT: 0J 14 MET cc_start: 0.8719 (tmm) cc_final: 0.8279 (tmm) REVERT: 0J 52 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7230 (mt-10) REVERT: 0J 57 ARG cc_start: 0.8607 (mmm-85) cc_final: 0.8373 (mmm-85) REVERT: 0J 79 TRP cc_start: 0.8578 (t60) cc_final: 0.8080 (t60) REVERT: 0J 94 GLU cc_start: 0.7965 (mm-30) cc_final: 0.7722 (mm-30) REVERT: 0J 281 ILE cc_start: 0.9136 (mt) cc_final: 0.8744 (mt) REVERT: 0J 285 MET cc_start: 0.8176 (mmm) cc_final: 0.7829 (mmm) REVERT: 0K 7 GLN cc_start: 0.8639 (mm-40) cc_final: 0.8300 (mm-40) REVERT: 0K 54 HIS cc_start: 0.7732 (m-70) cc_final: 0.7348 (m90) REVERT: 0K 79 TRP cc_start: 0.8438 (t60) cc_final: 0.8012 (t60) REVERT: 0K 87 PHE cc_start: 0.7940 (m-10) cc_final: 0.7665 (m-10) REVERT: 0K 94 GLU cc_start: 0.7785 (mm-30) cc_final: 0.7382 (mm-30) REVERT: 0K 159 THR cc_start: 0.7762 (OUTLIER) cc_final: 0.5724 (p) REVERT: 0K 192 GLN cc_start: 0.5311 (OUTLIER) cc_final: 0.3121 (tm-30) REVERT: 0K 272 GLU cc_start: 0.7458 (mm-30) cc_final: 0.6856 (tm-30) REVERT: 0K 280 ARG cc_start: 0.8441 (ttt180) cc_final: 0.8237 (mtp-110) REVERT: 0K 281 ILE cc_start: 0.9230 (mt) cc_final: 0.8328 (mt) REVERT: 0K 285 MET cc_start: 0.8195 (mmm) cc_final: 0.7778 (mmm) REVERT: 0K 286 GLN cc_start: 0.8579 (mm-40) cc_final: 0.7724 (mm110) REVERT: 0L 22 LEU cc_start: 0.7077 (mt) cc_final: 0.6802 (mt) REVERT: 0L 27 LYS cc_start: 0.8645 (ptpp) cc_final: 0.8400 (pttm) REVERT: 0L 54 HIS cc_start: 0.8611 (m170) cc_final: 0.8217 (m90) REVERT: 0L 57 ARG cc_start: 0.8420 (mmm-85) cc_final: 0.7893 (mmm-85) REVERT: 0L 268 MET cc_start: 0.6932 (mtm) cc_final: 0.5982 (mtm) REVERT: 0L 281 ILE cc_start: 0.9006 (mt) cc_final: 0.8716 (mt) REVERT: A 38 LYS cc_start: 0.8645 (mtpt) cc_final: 0.8217 (ptpp) REVERT: A 39 MET cc_start: 0.8562 (mmp) cc_final: 0.8327 (mmt) REVERT: A 48 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8935 (pp20) REVERT: A 64 MET cc_start: 0.5523 (ptt) cc_final: 0.5043 (ptt) REVERT: C 41 LYS cc_start: 0.9083 (mttm) cc_final: 0.8657 (mmtp) REVERT: D 38 LYS cc_start: 0.8840 (mmmt) cc_final: 0.8277 (mmmt) REVERT: D 41 LYS cc_start: 0.8735 (mttt) cc_final: 0.8393 (mtmt) REVERT: F 38 LYS cc_start: 0.9154 (tttm) cc_final: 0.8817 (tmmt) REVERT: G 64 MET cc_start: 0.5426 (ptt) cc_final: 0.4940 (ptt) REVERT: H 41 LYS cc_start: 0.8122 (mttt) cc_final: 0.7740 (mttt) REVERT: I 60 TRP cc_start: 0.7971 (OUTLIER) cc_final: 0.7585 (t60) REVERT: J 40 ASN cc_start: 0.8517 (m-40) cc_final: 0.8109 (m-40) REVERT: J 48 GLU cc_start: 0.8892 (pp20) cc_final: 0.8541 (pp20) REVERT: L 38 LYS cc_start: 0.9238 (tptt) cc_final: 0.9034 (ttpp) REVERT: L 47 ASN cc_start: 0.8931 (m110) cc_final: 0.8528 (m-40) REVERT: M 36 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8512 (mp) REVERT: M 38 LYS cc_start: 0.8849 (mttt) cc_final: 0.8628 (mmmt) REVERT: M 40 ASN cc_start: 0.8750 (m-40) cc_final: 0.8293 (m-40) REVERT: M 60 TRP cc_start: 0.7226 (OUTLIER) cc_final: 0.6328 (t60) REVERT: O 39 MET cc_start: 0.8956 (mtp) cc_final: 0.8728 (mtp) REVERT: O 56 LEU cc_start: 0.7315 (mm) cc_final: 0.6812 (tt) REVERT: O 60 TRP cc_start: 0.7977 (t60) cc_final: 0.7437 (t60) REVERT: P 64 MET cc_start: 0.5561 (OUTLIER) cc_final: 0.4674 (ptt) REVERT: Q 39 MET cc_start: 0.8751 (ptm) cc_final: 0.8385 (ptm) REVERT: R 40 ASN cc_start: 0.8742 (m-40) cc_final: 0.8246 (m-40) REVERT: R 60 TRP cc_start: 0.8125 (t60) cc_final: 0.7739 (t60) REVERT: U 60 TRP cc_start: 0.8182 (t60) cc_final: 0.7897 (t60) REVERT: V 36 LEU cc_start: 0.8936 (mt) cc_final: 0.8720 (mt) REVERT: V 64 MET cc_start: 0.4653 (ptt) cc_final: 0.3871 (ptt) REVERT: X 38 LYS cc_start: 0.9148 (tptt) cc_final: 0.8828 (tmmt) REVERT: b 39 MET cc_start: 0.8188 (tmm) cc_final: 0.7820 (tmm) REVERT: d 38 LYS cc_start: 0.9130 (tptt) cc_final: 0.8573 (ttpp) REVERT: d 42 ILE cc_start: 0.9487 (mm) cc_final: 0.9229 (mm) REVERT: d 56 LEU cc_start: 0.7303 (mt) cc_final: 0.7017 (tt) REVERT: e 36 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8437 (mt) REVERT: e 38 LYS cc_start: 0.8912 (mttt) cc_final: 0.8535 (mmmt) REVERT: e 40 ASN cc_start: 0.8788 (m-40) cc_final: 0.8319 (m-40) REVERT: e 44 HIS cc_start: 0.8972 (t-90) cc_final: 0.8653 (t-90) REVERT: f 38 LYS cc_start: 0.9223 (tttp) cc_final: 0.8782 (tttp) REVERT: g 24 TYR cc_start: 0.6995 (p90) cc_final: 0.6656 (p90) REVERT: g 38 LYS cc_start: 0.9292 (tptt) cc_final: 0.8993 (ttpp) REVERT: g 39 MET cc_start: 0.9083 (mtp) cc_final: 0.8414 (mtp) REVERT: g 41 LYS cc_start: 0.9267 (mmtm) cc_final: 0.9000 (mmtt) REVERT: h 36 LEU cc_start: 0.9098 (mt) cc_final: 0.8859 (mt) REVERT: h 39 MET cc_start: 0.8485 (mmp) cc_final: 0.7928 (mmt) REVERT: j 38 LYS cc_start: 0.9099 (ttpp) cc_final: 0.8260 (ttpp) outliers start: 379 outliers final: 309 residues processed: 3416 average time/residue: 0.6921 time to fit residues: 3945.5592 Evaluate side-chains 3593 residues out of total 8136 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 3250 time to evaluate : 6.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 106 LEU Chi-restraints excluded: chain 0a residue 109 TYR Chi-restraints excluded: chain 0a residue 145 LYS Chi-restraints excluded: chain 0a residue 157 THR Chi-restraints excluded: chain 0a residue 164 ASN Chi-restraints excluded: chain 0a residue 172 LYS Chi-restraints excluded: chain 0a residue 176 ASN Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 250 ILE Chi-restraints excluded: chain 0b residue 51 SER Chi-restraints excluded: chain 0b residue 145 LYS Chi-restraints excluded: chain 0b residue 147 ILE Chi-restraints excluded: chain 0b residue 171 LEU Chi-restraints excluded: chain 0b residue 172 LYS Chi-restraints excluded: chain 0b residue 179 GLU Chi-restraints excluded: chain 0b residue 191 LEU Chi-restraints excluded: chain 0b residue 197 GLU Chi-restraints excluded: chain 0b residue 227 ILE Chi-restraints excluded: chain 0b residue 250 ILE Chi-restraints excluded: chain 0b residue 253 SER Chi-restraints excluded: chain 0c residue 26 HIS Chi-restraints excluded: chain 0c residue 32 GLN Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 47 THR Chi-restraints excluded: chain 0c residue 66 TYR Chi-restraints excluded: chain 0c residue 92 VAL Chi-restraints excluded: chain 0c residue 94 ARG Chi-restraints excluded: chain 0c residue 106 LEU Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 141 LEU Chi-restraints excluded: chain 0c residue 145 LYS Chi-restraints excluded: chain 0c residue 146 GLU Chi-restraints excluded: chain 0c residue 171 LEU Chi-restraints excluded: chain 0c residue 197 GLU Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0d residue 32 GLN Chi-restraints excluded: chain 0d residue 42 GLU Chi-restraints excluded: chain 0d residue 66 TYR Chi-restraints excluded: chain 0d residue 104 PHE Chi-restraints excluded: chain 0d residue 109 TYR Chi-restraints excluded: chain 0d residue 145 LYS Chi-restraints excluded: chain 0d residue 157 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 253 SER Chi-restraints excluded: chain 0d residue 274 LEU Chi-restraints excluded: chain 0e residue 32 GLN Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 47 THR Chi-restraints excluded: chain 0e residue 51 SER Chi-restraints excluded: chain 0e residue 131 THR Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 145 LYS Chi-restraints excluded: chain 0e residue 157 THR Chi-restraints excluded: chain 0e residue 171 LEU Chi-restraints excluded: chain 0e residue 176 ASN Chi-restraints excluded: chain 0e residue 179 GLU Chi-restraints excluded: chain 0e residue 197 GLU Chi-restraints excluded: chain 0e residue 274 LEU Chi-restraints excluded: chain 0f residue 32 GLN Chi-restraints excluded: chain 0f residue 37 GLN Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 94 ARG Chi-restraints excluded: chain 0f residue 117 MET Chi-restraints excluded: chain 0f residue 131 THR Chi-restraints excluded: chain 0f residue 145 LYS Chi-restraints excluded: chain 0f residue 157 THR Chi-restraints excluded: chain 0f residue 164 ASN Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0f residue 256 VAL Chi-restraints excluded: chain 0f residue 274 LEU Chi-restraints excluded: chain 0g residue 102 LYS Chi-restraints excluded: chain 0g residue 117 MET Chi-restraints excluded: chain 0g residue 131 THR Chi-restraints excluded: chain 0g residue 145 LYS Chi-restraints excluded: chain 0g residue 157 THR Chi-restraints excluded: chain 0g residue 171 LEU Chi-restraints excluded: chain 0g residue 172 LYS Chi-restraints excluded: chain 0g residue 181 ASN Chi-restraints excluded: chain 0g residue 186 PHE Chi-restraints excluded: chain 0g residue 197 GLU Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 227 ILE Chi-restraints excluded: chain 0h residue 26 HIS Chi-restraints excluded: chain 0h residue 34 LEU Chi-restraints excluded: chain 0h residue 109 TYR Chi-restraints excluded: chain 0h residue 146 GLU Chi-restraints excluded: chain 0h residue 252 SER Chi-restraints excluded: chain 0h residue 253 SER Chi-restraints excluded: chain 0h residue 259 LYS Chi-restraints excluded: chain 0i residue 42 GLU Chi-restraints excluded: chain 0i residue 47 THR Chi-restraints excluded: chain 0i residue 66 TYR Chi-restraints excluded: chain 0i residue 108 ASN Chi-restraints excluded: chain 0i residue 145 LYS Chi-restraints excluded: chain 0i residue 157 THR Chi-restraints excluded: chain 0i residue 164 ASN Chi-restraints excluded: chain 0i residue 171 LEU Chi-restraints excluded: chain 0i residue 181 ASN Chi-restraints excluded: chain 0i residue 191 LEU Chi-restraints excluded: chain 0j residue 106 LEU Chi-restraints excluded: chain 0j residue 117 MET Chi-restraints excluded: chain 0j residue 145 LYS Chi-restraints excluded: chain 0j residue 157 THR Chi-restraints excluded: chain 0j residue 171 LEU Chi-restraints excluded: chain 0j residue 197 GLU Chi-restraints excluded: chain 0j residue 227 ILE Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0j residue 253 SER Chi-restraints excluded: chain 0j residue 259 LYS Chi-restraints excluded: chain 0j residue 266 GLU Chi-restraints excluded: chain 0j residue 268 ILE Chi-restraints excluded: chain 0j residue 274 LEU Chi-restraints excluded: chain 0k residue 32 GLN Chi-restraints excluded: chain 0k residue 37 GLN Chi-restraints excluded: chain 0k residue 42 GLU Chi-restraints excluded: chain 0k residue 47 THR Chi-restraints excluded: chain 0k residue 92 VAL Chi-restraints excluded: chain 0k residue 109 TYR Chi-restraints excluded: chain 0k residue 112 MET Chi-restraints excluded: chain 0k residue 145 LYS Chi-restraints excluded: chain 0k residue 164 ASN Chi-restraints excluded: chain 0k residue 171 LEU Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 274 LEU Chi-restraints excluded: chain 0l residue 12 ILE Chi-restraints excluded: chain 0l residue 26 HIS Chi-restraints excluded: chain 0l residue 42 GLU Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 117 MET Chi-restraints excluded: chain 0l residue 145 LYS Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 271 LEU Chi-restraints excluded: chain 0l residue 274 LEU Chi-restraints excluded: chain 0A residue 43 PHE Chi-restraints excluded: chain 0A residue 102 GLU Chi-restraints excluded: chain 0A residue 104 THR Chi-restraints excluded: chain 0A residue 119 ASN Chi-restraints excluded: chain 0A residue 120 ASP Chi-restraints excluded: chain 0A residue 124 VAL Chi-restraints excluded: chain 0A residue 159 THR Chi-restraints excluded: chain 0A residue 193 ILE Chi-restraints excluded: chain 0A residue 292 VAL Chi-restraints excluded: chain 0B residue 43 PHE Chi-restraints excluded: chain 0B residue 159 THR Chi-restraints excluded: chain 0B residue 160 ASP Chi-restraints excluded: chain 0B residue 192 GLN Chi-restraints excluded: chain 0B residue 212 THR Chi-restraints excluded: chain 0B residue 237 ASN Chi-restraints excluded: chain 0B residue 255 VAL Chi-restraints excluded: chain 0C residue 9 ARG Chi-restraints excluded: chain 0C residue 43 PHE Chi-restraints excluded: chain 0C residue 53 THR Chi-restraints excluded: chain 0C residue 78 THR Chi-restraints excluded: chain 0C residue 102 GLU Chi-restraints excluded: chain 0C residue 159 THR Chi-restraints excluded: chain 0C residue 192 GLN Chi-restraints excluded: chain 0C residue 213 THR Chi-restraints excluded: chain 0C residue 277 ILE Chi-restraints excluded: chain 0D residue 43 PHE Chi-restraints excluded: chain 0D residue 90 LEU Chi-restraints excluded: chain 0D residue 103 ASN Chi-restraints excluded: chain 0D residue 104 THR Chi-restraints excluded: chain 0D residue 120 ASP Chi-restraints excluded: chain 0D residue 133 THR Chi-restraints excluded: chain 0D residue 216 THR Chi-restraints excluded: chain 0D residue 228 THR Chi-restraints excluded: chain 0D residue 247 VAL Chi-restraints excluded: chain 0D residue 277 ILE Chi-restraints excluded: chain 0D residue 288 LEU Chi-restraints excluded: chain 0E residue 43 PHE Chi-restraints excluded: chain 0E residue 78 THR Chi-restraints excluded: chain 0E residue 102 GLU Chi-restraints excluded: chain 0E residue 104 THR Chi-restraints excluded: chain 0E residue 120 ASP Chi-restraints excluded: chain 0E residue 159 THR Chi-restraints excluded: chain 0E residue 278 GLU Chi-restraints excluded: chain 0E residue 288 LEU Chi-restraints excluded: chain 0F residue 43 PHE Chi-restraints excluded: chain 0F residue 64 ILE Chi-restraints excluded: chain 0F residue 74 PHE Chi-restraints excluded: chain 0F residue 82 ILE Chi-restraints excluded: chain 0F residue 101 LEU Chi-restraints excluded: chain 0F residue 102 GLU Chi-restraints excluded: chain 0F residue 104 THR Chi-restraints excluded: chain 0F residue 143 THR Chi-restraints excluded: chain 0F residue 159 THR Chi-restraints excluded: chain 0F residue 167 LEU Chi-restraints excluded: chain 0F residue 213 THR Chi-restraints excluded: chain 0F residue 247 VAL Chi-restraints excluded: chain 0F residue 277 ILE Chi-restraints excluded: chain 0F residue 279 GLN Chi-restraints excluded: chain 0F residue 288 LEU Chi-restraints excluded: chain 0G residue 82 ILE Chi-restraints excluded: chain 0G residue 90 LEU Chi-restraints excluded: chain 0G residue 104 THR Chi-restraints excluded: chain 0G residue 120 ASP Chi-restraints excluded: chain 0G residue 143 THR Chi-restraints excluded: chain 0G residue 158 ILE Chi-restraints excluded: chain 0G residue 277 ILE Chi-restraints excluded: chain 0G residue 288 LEU Chi-restraints excluded: chain 0H residue 10 THR Chi-restraints excluded: chain 0H residue 35 LEU Chi-restraints excluded: chain 0H residue 43 PHE Chi-restraints excluded: chain 0H residue 78 THR Chi-restraints excluded: chain 0H residue 82 ILE Chi-restraints excluded: chain 0H residue 93 SER Chi-restraints excluded: chain 0H residue 104 THR Chi-restraints excluded: chain 0H residue 119 ASN Chi-restraints excluded: chain 0H residue 120 ASP Chi-restraints excluded: chain 0H residue 129 THR Chi-restraints excluded: chain 0H residue 192 GLN Chi-restraints excluded: chain 0H residue 193 ILE Chi-restraints excluded: chain 0H residue 212 THR Chi-restraints excluded: chain 0H residue 274 LEU Chi-restraints excluded: chain 0H residue 279 GLN Chi-restraints excluded: chain 0H residue 292 VAL Chi-restraints excluded: chain 0I residue 53 THR Chi-restraints excluded: chain 0I residue 74 PHE Chi-restraints excluded: chain 0I residue 159 THR Chi-restraints excluded: chain 0I residue 167 LEU Chi-restraints excluded: chain 0I residue 192 GLN Chi-restraints excluded: chain 0I residue 212 THR Chi-restraints excluded: chain 0I residue 213 THR Chi-restraints excluded: chain 0I residue 247 VAL Chi-restraints excluded: chain 0J residue 43 PHE Chi-restraints excluded: chain 0J residue 75 HIS Chi-restraints excluded: chain 0J residue 78 THR Chi-restraints excluded: chain 0J residue 81 MET Chi-restraints excluded: chain 0J residue 116 THR Chi-restraints excluded: chain 0J residue 167 LEU Chi-restraints excluded: chain 0J residue 204 THR Chi-restraints excluded: chain 0J residue 247 VAL Chi-restraints excluded: chain 0K residue 43 PHE Chi-restraints excluded: chain 0K residue 74 PHE Chi-restraints excluded: chain 0K residue 104 THR Chi-restraints excluded: chain 0K residue 159 THR Chi-restraints excluded: chain 0K residue 167 LEU Chi-restraints excluded: chain 0K residue 192 GLN Chi-restraints excluded: chain 0K residue 204 THR Chi-restraints excluded: chain 0K residue 213 THR Chi-restraints excluded: chain 0K residue 216 THR Chi-restraints excluded: chain 0K residue 277 ILE Chi-restraints excluded: chain 0K residue 278 GLU Chi-restraints excluded: chain 0K residue 288 LEU Chi-restraints excluded: chain 0L residue 43 PHE Chi-restraints excluded: chain 0L residue 74 PHE Chi-restraints excluded: chain 0L residue 90 LEU Chi-restraints excluded: chain 0L residue 104 THR Chi-restraints excluded: chain 0L residue 116 THR Chi-restraints excluded: chain 0L residue 134 SER Chi-restraints excluded: chain 0L residue 143 THR Chi-restraints excluded: chain 0L residue 193 ILE Chi-restraints excluded: chain 0L residue 279 GLN Chi-restraints excluded: chain 0L residue 292 VAL Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain B residue 27 THR Chi-restraints excluded: chain B residue 35 LEU Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 60 TRP Chi-restraints excluded: chain C residue 63 VAL Chi-restraints excluded: chain D residue 34 THR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 55 GLU Chi-restraints excluded: chain E residue 27 THR Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 60 TRP Chi-restraints excluded: chain F residue 63 VAL Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 39 MET Chi-restraints excluded: chain G residue 46 LEU Chi-restraints excluded: chain G residue 59 GLU Chi-restraints excluded: chain G residue 60 TRP Chi-restraints excluded: chain H residue 27 THR Chi-restraints excluded: chain H residue 35 LEU Chi-restraints excluded: chain H residue 53 THR Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 60 TRP Chi-restraints excluded: chain J residue 34 THR Chi-restraints excluded: chain J residue 36 LEU Chi-restraints excluded: chain J residue 60 TRP Chi-restraints excluded: chain J residue 64 MET Chi-restraints excluded: chain K residue 27 THR Chi-restraints excluded: chain K residue 68 LEU Chi-restraints excluded: chain L residue 24 TYR Chi-restraints excluded: chain L residue 46 LEU Chi-restraints excluded: chain L residue 60 TRP Chi-restraints excluded: chain L residue 63 VAL Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 60 TRP Chi-restraints excluded: chain M residue 64 MET Chi-restraints excluded: chain N residue 27 THR Chi-restraints excluded: chain N residue 37 GLU Chi-restraints excluded: chain N residue 68 LEU Chi-restraints excluded: chain O residue 34 THR Chi-restraints excluded: chain O residue 57 ILE Chi-restraints excluded: chain O residue 63 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 60 TRP Chi-restraints excluded: chain P residue 64 MET Chi-restraints excluded: chain Q residue 20 LEU Chi-restraints excluded: chain Q residue 27 THR Chi-restraints excluded: chain Q residue 51 LYS Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain R residue 34 THR Chi-restraints excluded: chain R residue 63 VAL Chi-restraints excluded: chain S residue 34 THR Chi-restraints excluded: chain S residue 46 LEU Chi-restraints excluded: chain T residue 27 THR Chi-restraints excluded: chain U residue 34 THR Chi-restraints excluded: chain U residue 61 ASN Chi-restraints excluded: chain U residue 63 VAL Chi-restraints excluded: chain W residue 27 THR Chi-restraints excluded: chain W residue 41 LYS Chi-restraints excluded: chain X residue 60 TRP Chi-restraints excluded: chain X residue 63 VAL Chi-restraints excluded: chain Y residue 36 LEU Chi-restraints excluded: chain Y residue 46 LEU Chi-restraints excluded: chain Y residue 60 TRP Chi-restraints excluded: chain Z residue 27 THR Chi-restraints excluded: chain Z residue 35 LEU Chi-restraints excluded: chain a residue 63 VAL Chi-restraints excluded: chain b residue 46 LEU Chi-restraints excluded: chain c residue 27 THR Chi-restraints excluded: chain d residue 34 THR Chi-restraints excluded: chain d residue 60 TRP Chi-restraints excluded: chain d residue 63 VAL Chi-restraints excluded: chain e residue 36 LEU Chi-restraints excluded: chain e residue 39 MET Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain f residue 27 THR Chi-restraints excluded: chain f residue 37 GLU Chi-restraints excluded: chain g residue 61 ASN Chi-restraints excluded: chain g residue 63 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 60 TRP Chi-restraints excluded: chain i residue 27 THR Chi-restraints excluded: chain i residue 35 LEU Chi-restraints excluded: chain i residue 64 MET Chi-restraints excluded: chain j residue 34 THR Chi-restraints excluded: chain j residue 63 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 876 random chunks: chunk 552 optimal weight: 2.9990 chunk 740 optimal weight: 0.9990 chunk 212 optimal weight: 0.7980 chunk 640 optimal weight: 2.9990 chunk 102 optimal weight: 1.9990 chunk 193 optimal weight: 7.9990 chunk 696 optimal weight: 0.7980 chunk 291 optimal weight: 2.9990 chunk 714 optimal weight: 0.9990 chunk 88 optimal weight: 3.9990 chunk 128 optimal weight: 0.5980 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 59 GLN 0a 153 ASN 0b 58 HIS 0c 32 GLN ** 0d 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 211 ASN 0e 32 GLN ** 0e 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 176 ASN 0e 211 ASN 0f 37 GLN ** 0f 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 16 GLN ** 0g 249 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 176 ASN ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 32 GLN ** 0l 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0B 54 HIS 0B 192 GLN 0B 261 GLN ** 0C 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0C 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0C 261 GLN ** 0D 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0F 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0F 75 HIS ** 0F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0G 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0H 192 GLN 0H 279 GLN ** 0H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0I 192 GLN ** 0J 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0J 75 HIS ** 0J 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0K 54 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0K 192 GLN ** 0L 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 54 ASN ** B 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 54 ASN ** P 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 40 ASN ** S 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 54 ASN Z 40 ASN e 54 ASN e 61 ASN ** g 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 40 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4351 r_free = 0.4351 target = 0.162071 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3813 r_free = 0.3813 target = 0.121634 restraints weight = 161533.358| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3858 r_free = 0.3858 target = 0.123658 restraints weight = 89374.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3883 r_free = 0.3883 target = 0.125316 restraints weight = 56963.240| |-----------------------------------------------------------------------------| r_work (final): 0.3832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7295 moved from start: 0.6545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 72960 Z= 0.276 Angle : 0.812 19.123 98640 Z= 0.418 Chirality : 0.046 0.457 10824 Planarity : 0.004 0.076 12816 Dihedral : 5.429 28.172 9592 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 26.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.42 % Favored : 91.58 % Rotamer: Outliers : 5.07 % Allowed : 28.77 % Favored : 66.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.63 (0.09), residues: 8736 helix: 0.40 (0.08), residues: 3900 sheet: -3.00 (0.11), residues: 1596 loop : -1.76 (0.12), residues: 3240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.102 0.003 TRP0E 79 HIS 0.020 0.002 HIS0J 75 PHE 0.066 0.002 PHE0h 137 TYR 0.034 0.002 TYR0d 73 ARG 0.017 0.001 ARG0i 261 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47724.93 seconds wall clock time: 822 minutes 8.06 seconds (49328.06 seconds total)