Starting phenix.real_space_refine on Mon Mar 11 10:03:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh4_42246/03_2024/8uh4_42246.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh4_42246/03_2024/8uh4_42246.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.72 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh4_42246/03_2024/8uh4_42246.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh4_42246/03_2024/8uh4_42246.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh4_42246/03_2024/8uh4_42246.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uh4_42246/03_2024/8uh4_42246.pdb" } resolution = 3.72 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 ------------------------------------------------------------------------------- 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= 1.000 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 540 5.49 5 S 480 5.16 5 C 67920 2.51 5 N 19980 2.21 5 O 21180 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 69": "NH1" <-> "NH2" Residue "A TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 100": "NH1" <-> "NH2" Residue "A TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 145": "NH1" <-> "NH2" Residue "A ARG 156": "NH1" <-> "NH2" Residue "A PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 197": "NH1" <-> "NH2" Residue "A ARG 213": "NH1" <-> "NH2" Residue "A ARG 235": "NH1" <-> "NH2" Residue "A TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 69": "NH1" <-> "NH2" Residue "B TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 100": "NH1" <-> "NH2" Residue "B TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 145": "NH1" <-> "NH2" Residue "B ARG 156": "NH1" <-> "NH2" Residue "B PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 197": "NH1" <-> "NH2" Residue "B ARG 213": "NH1" <-> "NH2" Residue "B ARG 235": "NH1" <-> "NH2" Residue "B TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 69": "NH1" <-> "NH2" Residue "C TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 100": "NH1" <-> "NH2" Residue "C TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 145": "NH1" <-> "NH2" Residue "C ARG 156": "NH1" <-> "NH2" Residue "C PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 197": "NH1" <-> "NH2" Residue "C ARG 213": "NH1" <-> "NH2" Residue "C ARG 235": "NH1" <-> "NH2" Residue "C TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 69": "NH1" <-> "NH2" Residue "D TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 100": "NH1" <-> "NH2" Residue "D TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 145": "NH1" <-> "NH2" Residue "D ARG 156": "NH1" <-> "NH2" Residue "D PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 197": "NH1" <-> "NH2" Residue "D ARG 213": "NH1" <-> "NH2" Residue "D ARG 235": "NH1" <-> "NH2" Residue "D TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 69": "NH1" <-> "NH2" Residue "E TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 100": "NH1" <-> "NH2" Residue "E TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 145": "NH1" <-> "NH2" Residue "E ARG 156": "NH1" <-> "NH2" Residue "E PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 197": "NH1" <-> "NH2" Residue "E ARG 213": "NH1" <-> "NH2" Residue "E ARG 235": "NH1" <-> "NH2" Residue "E TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 69": "NH1" <-> "NH2" Residue "F TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 100": "NH1" <-> "NH2" Residue "F TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 145": "NH1" <-> "NH2" Residue "F ARG 156": "NH1" <-> "NH2" Residue "F PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 197": "NH1" <-> "NH2" Residue "F ARG 213": "NH1" <-> "NH2" Residue "F ARG 235": "NH1" <-> "NH2" Residue "F TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 69": "NH1" <-> "NH2" Residue "G TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 100": "NH1" <-> "NH2" Residue "G TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 145": "NH1" <-> "NH2" Residue "G ARG 156": "NH1" <-> "NH2" Residue "G PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 197": "NH1" <-> "NH2" Residue "G ARG 213": "NH1" <-> "NH2" Residue "G ARG 235": "NH1" <-> "NH2" Residue "G TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 69": "NH1" <-> "NH2" Residue "H TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 100": "NH1" <-> "NH2" Residue "H TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 145": "NH1" <-> "NH2" Residue "H ARG 156": "NH1" <-> "NH2" Residue "H PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 197": "NH1" <-> "NH2" Residue "H ARG 213": "NH1" <-> "NH2" Residue "H ARG 235": "NH1" <-> "NH2" Residue "H TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 69": "NH1" <-> "NH2" Residue "I TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 100": "NH1" <-> "NH2" Residue "I TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 145": "NH1" <-> "NH2" Residue "I ARG 156": "NH1" <-> "NH2" Residue "I PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 197": "NH1" <-> "NH2" Residue "I ARG 213": "NH1" <-> "NH2" Residue "I ARG 235": "NH1" <-> "NH2" Residue "I TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 69": "NH1" <-> "NH2" Residue "J TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 100": "NH1" <-> "NH2" Residue "J TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 145": "NH1" <-> "NH2" Residue "J ARG 156": "NH1" <-> "NH2" Residue "J PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 197": "NH1" <-> "NH2" Residue "J ARG 213": "NH1" <-> "NH2" Residue "J ARG 235": "NH1" <-> "NH2" Residue "J TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 69": "NH1" <-> "NH2" Residue "K TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 100": "NH1" <-> "NH2" Residue "K TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 145": "NH1" <-> "NH2" Residue "K ARG 156": "NH1" <-> "NH2" Residue "K PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 197": "NH1" <-> "NH2" Residue "K ARG 213": "NH1" <-> "NH2" Residue "K ARG 235": "NH1" <-> "NH2" Residue "K TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 69": "NH1" <-> "NH2" Residue "L TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 100": "NH1" <-> "NH2" Residue "L TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 145": "NH1" <-> "NH2" Residue "L ARG 156": "NH1" <-> "NH2" Residue "L PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 197": "NH1" <-> "NH2" Residue "L ARG 213": "NH1" <-> "NH2" Residue "L ARG 235": "NH1" <-> "NH2" Residue "L TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 69": "NH1" <-> "NH2" Residue "M TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 100": "NH1" <-> "NH2" Residue "M TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 145": "NH1" <-> "NH2" Residue "M ARG 156": "NH1" <-> "NH2" Residue "M PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 197": "NH1" <-> "NH2" Residue "M ARG 213": "NH1" <-> "NH2" Residue "M ARG 235": "NH1" <-> "NH2" Residue "M TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 69": "NH1" <-> "NH2" Residue "N TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 100": "NH1" <-> "NH2" Residue "N TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 145": "NH1" <-> "NH2" Residue "N ARG 156": "NH1" <-> "NH2" Residue "N PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 197": "NH1" <-> "NH2" Residue "N ARG 213": "NH1" <-> "NH2" Residue "N ARG 235": "NH1" <-> "NH2" Residue "N TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 69": "NH1" <-> "NH2" Residue "O TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 100": "NH1" <-> "NH2" Residue "O TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 145": "NH1" <-> "NH2" Residue "O ARG 156": "NH1" <-> "NH2" Residue "O PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 197": "NH1" <-> "NH2" Residue "O ARG 213": "NH1" <-> "NH2" Residue "O ARG 235": "NH1" <-> "NH2" Residue "O TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 69": "NH1" <-> "NH2" Residue "P TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 100": "NH1" <-> "NH2" Residue "P TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 145": "NH1" <-> "NH2" Residue "P ARG 156": "NH1" <-> "NH2" Residue "P PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 197": "NH1" <-> "NH2" Residue "P ARG 213": "NH1" <-> "NH2" Residue "P ARG 235": "NH1" <-> "NH2" Residue "P TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 69": "NH1" <-> "NH2" Residue "Q TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 100": "NH1" <-> "NH2" Residue "Q TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 145": "NH1" <-> "NH2" Residue "Q ARG 156": "NH1" <-> "NH2" Residue "Q PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 197": "NH1" <-> "NH2" Residue "Q ARG 213": "NH1" <-> "NH2" Residue "Q ARG 235": "NH1" <-> "NH2" Residue "Q TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 69": "NH1" <-> "NH2" Residue "R TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 100": "NH1" <-> "NH2" Residue "R TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 145": "NH1" <-> "NH2" Residue "R ARG 156": "NH1" <-> "NH2" Residue "R PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 197": "NH1" <-> "NH2" Residue "R ARG 213": "NH1" <-> "NH2" Residue "R ARG 235": "NH1" <-> "NH2" Residue "R TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 69": "NH1" <-> "NH2" Residue "S TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 100": "NH1" <-> "NH2" Residue "S TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 145": "NH1" <-> "NH2" Residue "S ARG 156": "NH1" <-> "NH2" Residue "S PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 197": "NH1" <-> "NH2" Residue "S ARG 213": "NH1" <-> "NH2" Residue "S ARG 235": "NH1" <-> "NH2" Residue "S TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 69": "NH1" <-> "NH2" Residue "T TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 100": "NH1" <-> "NH2" Residue "T TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 145": "NH1" <-> "NH2" Residue "T ARG 156": "NH1" <-> "NH2" Residue "T PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 197": "NH1" <-> "NH2" Residue "T ARG 213": "NH1" <-> "NH2" Residue "T ARG 235": "NH1" <-> "NH2" Residue "T TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 69": "NH1" <-> "NH2" Residue "U TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 100": "NH1" <-> "NH2" Residue "U TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 145": "NH1" <-> "NH2" Residue "U ARG 156": "NH1" <-> "NH2" Residue "U PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 197": "NH1" <-> "NH2" Residue "U ARG 213": "NH1" <-> "NH2" Residue "U ARG 235": "NH1" <-> "NH2" Residue "U TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 69": "NH1" <-> "NH2" Residue "V TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 100": "NH1" <-> "NH2" Residue "V TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 145": "NH1" <-> "NH2" Residue "V ARG 156": "NH1" <-> "NH2" Residue "V PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 197": "NH1" <-> "NH2" Residue "V ARG 213": "NH1" <-> "NH2" Residue "V ARG 235": "NH1" <-> "NH2" Residue "V TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 69": "NH1" <-> "NH2" Residue "W TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 100": "NH1" <-> "NH2" Residue "W TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 145": "NH1" <-> "NH2" Residue "W ARG 156": "NH1" <-> "NH2" Residue "W PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 197": "NH1" <-> "NH2" Residue "W ARG 213": "NH1" <-> "NH2" Residue "W ARG 235": "NH1" <-> "NH2" Residue "W TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 69": "NH1" <-> "NH2" Residue "X TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 100": "NH1" <-> "NH2" Residue "X TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 145": "NH1" <-> "NH2" Residue "X ARG 156": "NH1" <-> "NH2" Residue "X PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 197": "NH1" <-> "NH2" Residue "X ARG 213": "NH1" <-> "NH2" Residue "X ARG 235": "NH1" <-> "NH2" Residue "X TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 69": "NH1" <-> "NH2" Residue "Y TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 100": "NH1" <-> "NH2" Residue "Y TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 145": "NH1" <-> "NH2" Residue "Y ARG 156": "NH1" <-> "NH2" Residue "Y PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 197": "NH1" <-> "NH2" Residue "Y ARG 213": "NH1" <-> "NH2" Residue "Y ARG 235": "NH1" <-> "NH2" Residue "Y TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 69": "NH1" <-> "NH2" Residue "Z TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 100": "NH1" <-> "NH2" Residue "Z TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 145": "NH1" <-> "NH2" Residue "Z ARG 156": "NH1" <-> "NH2" Residue "Z PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 197": "NH1" <-> "NH2" Residue "Z ARG 213": "NH1" <-> "NH2" Residue "Z ARG 235": "NH1" <-> "NH2" Residue "Z TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 69": "NH1" <-> "NH2" Residue "a TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 100": "NH1" <-> "NH2" Residue "a TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 145": "NH1" <-> "NH2" Residue "a ARG 156": "NH1" <-> "NH2" Residue "a PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 197": "NH1" <-> "NH2" Residue "a ARG 213": "NH1" <-> "NH2" Residue "a ARG 235": "NH1" <-> "NH2" Residue "a TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 69": "NH1" <-> "NH2" Residue "b TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 100": "NH1" <-> "NH2" Residue "b TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 145": "NH1" <-> "NH2" Residue "b ARG 156": "NH1" <-> "NH2" Residue "b PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 197": "NH1" <-> "NH2" Residue "b ARG 213": "NH1" <-> "NH2" Residue "b ARG 235": "NH1" <-> "NH2" Residue "b TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 69": "NH1" <-> "NH2" Residue "c TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 100": "NH1" <-> "NH2" Residue "c TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 145": "NH1" <-> "NH2" Residue "c ARG 156": "NH1" <-> "NH2" Residue "c PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 197": "NH1" <-> "NH2" Residue "c ARG 213": "NH1" <-> "NH2" Residue "c ARG 235": "NH1" <-> "NH2" Residue "c TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 69": "NH1" <-> "NH2" Residue "d TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 100": "NH1" <-> "NH2" Residue "d TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 145": "NH1" <-> "NH2" Residue "d ARG 156": "NH1" <-> "NH2" Residue "d PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 197": "NH1" <-> "NH2" Residue "d ARG 213": "NH1" <-> "NH2" Residue "d ARG 235": "NH1" <-> "NH2" Residue "d TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 69": "NH1" <-> "NH2" Residue "e TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 100": "NH1" <-> "NH2" Residue "e TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 145": "NH1" <-> "NH2" Residue "e ARG 156": "NH1" <-> "NH2" Residue "e PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 197": "NH1" <-> "NH2" Residue "e ARG 213": "NH1" <-> "NH2" Residue "e ARG 235": "NH1" <-> "NH2" Residue "e TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 69": "NH1" <-> "NH2" Residue "f TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 100": "NH1" <-> "NH2" Residue "f TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 145": "NH1" <-> "NH2" Residue "f ARG 156": "NH1" <-> "NH2" Residue "f PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 197": "NH1" <-> "NH2" Residue "f ARG 213": "NH1" <-> "NH2" Residue "f ARG 235": "NH1" <-> "NH2" Residue "f TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 69": "NH1" <-> "NH2" Residue "g TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 100": "NH1" <-> "NH2" Residue "g TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 145": "NH1" <-> "NH2" Residue "g ARG 156": "NH1" <-> "NH2" Residue "g PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 197": "NH1" <-> "NH2" Residue "g ARG 213": "NH1" <-> "NH2" Residue "g ARG 235": "NH1" <-> "NH2" Residue "g TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 69": "NH1" <-> "NH2" Residue "h TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 100": "NH1" <-> "NH2" Residue "h TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 145": "NH1" <-> "NH2" Residue "h ARG 156": "NH1" <-> "NH2" Residue "h PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 197": "NH1" <-> "NH2" Residue "h ARG 213": "NH1" <-> "NH2" Residue "h ARG 235": "NH1" <-> "NH2" Residue "h TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 69": "NH1" <-> "NH2" Residue "i TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 100": "NH1" <-> "NH2" Residue "i TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 145": "NH1" <-> "NH2" Residue "i ARG 156": "NH1" <-> "NH2" Residue "i PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 197": "NH1" <-> "NH2" Residue "i ARG 213": "NH1" <-> "NH2" Residue "i ARG 235": "NH1" <-> "NH2" Residue "i TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 69": "NH1" <-> "NH2" Residue "j TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 100": "NH1" <-> "NH2" Residue "j TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 145": "NH1" <-> "NH2" Residue "j ARG 156": "NH1" <-> "NH2" Residue "j PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 197": "NH1" <-> "NH2" Residue "j ARG 213": "NH1" <-> "NH2" Residue "j ARG 235": "NH1" <-> "NH2" Residue "j TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 69": "NH1" <-> "NH2" Residue "k TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 100": "NH1" <-> "NH2" Residue "k TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 145": "NH1" <-> "NH2" Residue "k ARG 156": "NH1" <-> "NH2" Residue "k PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 197": "NH1" <-> "NH2" Residue "k ARG 213": "NH1" <-> "NH2" Residue "k ARG 235": "NH1" <-> "NH2" Residue "k TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 69": "NH1" <-> "NH2" Residue "l TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 100": "NH1" <-> "NH2" Residue "l TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 145": "NH1" <-> "NH2" Residue "l ARG 156": "NH1" <-> "NH2" Residue "l PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 197": "NH1" <-> "NH2" Residue "l ARG 213": "NH1" <-> "NH2" Residue "l ARG 235": "NH1" <-> "NH2" Residue "l TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 69": "NH1" <-> "NH2" Residue "m TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 100": "NH1" <-> "NH2" Residue "m TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 145": "NH1" <-> "NH2" Residue "m ARG 156": "NH1" <-> "NH2" Residue "m PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 197": "NH1" <-> "NH2" Residue "m ARG 213": "NH1" <-> "NH2" Residue "m ARG 235": "NH1" <-> "NH2" Residue "m TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 69": "NH1" <-> "NH2" Residue "n TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 100": "NH1" <-> "NH2" Residue "n TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 145": "NH1" <-> "NH2" Residue "n ARG 156": "NH1" <-> "NH2" Residue "n PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 197": "NH1" <-> "NH2" Residue "n ARG 213": "NH1" <-> "NH2" Residue "n ARG 235": "NH1" <-> "NH2" Residue "n TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 69": "NH1" <-> "NH2" Residue "o TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 100": "NH1" <-> "NH2" Residue "o TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 145": "NH1" <-> "NH2" Residue "o ARG 156": "NH1" <-> "NH2" Residue "o PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 197": "NH1" <-> "NH2" Residue "o ARG 213": "NH1" <-> "NH2" Residue "o ARG 235": "NH1" <-> "NH2" Residue "o TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 69": "NH1" <-> "NH2" Residue "p TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 100": "NH1" <-> "NH2" Residue "p TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 145": "NH1" <-> "NH2" Residue "p ARG 156": "NH1" <-> "NH2" Residue "p PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 197": "NH1" <-> "NH2" Residue "p ARG 213": "NH1" <-> "NH2" Residue "p ARG 235": "NH1" <-> "NH2" Residue "p TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 69": "NH1" <-> "NH2" Residue "q TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 100": "NH1" <-> "NH2" Residue "q TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 145": "NH1" <-> "NH2" Residue "q ARG 156": "NH1" <-> "NH2" Residue "q PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 197": "NH1" <-> "NH2" Residue "q ARG 213": "NH1" <-> "NH2" Residue "q ARG 235": "NH1" <-> "NH2" Residue "q TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 69": "NH1" <-> "NH2" Residue "r TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 100": "NH1" <-> "NH2" Residue "r TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 145": "NH1" <-> "NH2" Residue "r ARG 156": "NH1" <-> "NH2" Residue "r PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 197": "NH1" <-> "NH2" Residue "r ARG 213": "NH1" <-> "NH2" Residue "r ARG 235": "NH1" <-> "NH2" Residue "r TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 69": "NH1" <-> "NH2" Residue "s TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 100": "NH1" <-> "NH2" Residue "s TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 145": "NH1" <-> "NH2" Residue "s ARG 156": "NH1" <-> "NH2" Residue "s PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 197": "NH1" <-> "NH2" Residue "s ARG 213": "NH1" <-> "NH2" Residue "s ARG 235": "NH1" <-> "NH2" Residue "s TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 69": "NH1" <-> "NH2" Residue "t TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 100": "NH1" <-> "NH2" Residue "t TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 145": "NH1" <-> "NH2" Residue "t ARG 156": "NH1" <-> "NH2" Residue "t PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 197": "NH1" <-> "NH2" Residue "t ARG 213": "NH1" <-> "NH2" Residue "t ARG 235": "NH1" <-> "NH2" Residue "t TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 69": "NH1" <-> "NH2" Residue "u TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 100": "NH1" <-> "NH2" Residue "u TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 145": "NH1" <-> "NH2" Residue "u ARG 156": "NH1" <-> "NH2" Residue "u PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 197": "NH1" <-> "NH2" Residue "u ARG 213": "NH1" <-> "NH2" Residue "u ARG 235": "NH1" <-> "NH2" Residue "u TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 69": "NH1" <-> "NH2" Residue "v TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 100": "NH1" <-> "NH2" Residue "v TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 145": "NH1" <-> "NH2" Residue "v ARG 156": "NH1" <-> "NH2" Residue "v PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 197": "NH1" <-> "NH2" Residue "v ARG 213": "NH1" <-> "NH2" Residue "v ARG 235": "NH1" <-> "NH2" Residue "v TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 69": "NH1" <-> "NH2" Residue "w TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 100": "NH1" <-> "NH2" Residue "w TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 145": "NH1" <-> "NH2" Residue "w ARG 156": "NH1" <-> "NH2" Residue "w PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 197": "NH1" <-> "NH2" Residue "w ARG 213": "NH1" <-> "NH2" Residue "w ARG 235": "NH1" <-> "NH2" Residue "w TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 69": "NH1" <-> "NH2" Residue "x TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 100": "NH1" <-> "NH2" Residue "x TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 145": "NH1" <-> "NH2" Residue "x ARG 156": "NH1" <-> "NH2" Residue "x PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 197": "NH1" <-> "NH2" Residue "x ARG 213": "NH1" <-> "NH2" Residue "x ARG 235": "NH1" <-> "NH2" Residue "x TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 69": "NH1" <-> "NH2" Residue "y TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 100": "NH1" <-> "NH2" Residue "y TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 145": "NH1" <-> "NH2" Residue "y ARG 156": "NH1" <-> "NH2" Residue "y PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 197": "NH1" <-> "NH2" Residue "y ARG 213": "NH1" <-> "NH2" Residue "y ARG 235": "NH1" <-> "NH2" Residue "y TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 69": "NH1" <-> "NH2" Residue "z TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 100": "NH1" <-> "NH2" Residue "z TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 145": "NH1" <-> "NH2" Residue "z ARG 156": "NH1" <-> "NH2" Residue "z PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 197": "NH1" <-> "NH2" Residue "z ARG 213": "NH1" <-> "NH2" Residue "z ARG 235": "NH1" <-> "NH2" Residue "z TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 69": "NH1" <-> "NH2" Residue "1 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 100": "NH1" <-> "NH2" Residue "1 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 145": "NH1" <-> "NH2" Residue "1 ARG 156": "NH1" <-> "NH2" Residue "1 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 197": "NH1" <-> "NH2" Residue "1 ARG 213": "NH1" <-> "NH2" Residue "1 ARG 235": "NH1" <-> "NH2" Residue "1 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 69": "NH1" <-> "NH2" Residue "2 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 100": "NH1" <-> "NH2" Residue "2 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 145": "NH1" <-> "NH2" Residue "2 ARG 156": "NH1" <-> "NH2" Residue "2 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 197": "NH1" <-> "NH2" Residue "2 ARG 213": "NH1" <-> "NH2" Residue "2 ARG 235": "NH1" <-> "NH2" Residue "2 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 69": "NH1" <-> "NH2" Residue "3 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 100": "NH1" <-> "NH2" Residue "3 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 145": "NH1" <-> "NH2" Residue "3 ARG 156": "NH1" <-> "NH2" Residue "3 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 197": "NH1" <-> "NH2" Residue "3 ARG 213": "NH1" <-> "NH2" Residue "3 ARG 235": "NH1" <-> "NH2" Residue "3 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 69": "NH1" <-> "NH2" Residue "4 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 100": "NH1" <-> "NH2" Residue "4 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 145": "NH1" <-> "NH2" Residue "4 ARG 156": "NH1" <-> "NH2" Residue "4 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 197": "NH1" <-> "NH2" Residue "4 ARG 213": "NH1" <-> "NH2" Residue "4 ARG 235": "NH1" <-> "NH2" Residue "4 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 69": "NH1" <-> "NH2" Residue "5 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 100": "NH1" <-> "NH2" Residue "5 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 145": "NH1" <-> "NH2" Residue "5 ARG 156": "NH1" <-> "NH2" Residue "5 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 197": "NH1" <-> "NH2" Residue "5 ARG 213": "NH1" <-> "NH2" Residue "5 ARG 235": "NH1" <-> "NH2" Residue "5 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 69": "NH1" <-> "NH2" Residue "6 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 100": "NH1" <-> "NH2" Residue "6 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 145": "NH1" <-> "NH2" Residue "6 ARG 156": "NH1" <-> "NH2" Residue "6 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 197": "NH1" <-> "NH2" Residue "6 ARG 213": "NH1" <-> "NH2" Residue "6 ARG 235": "NH1" <-> "NH2" Residue "6 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 69": "NH1" <-> "NH2" Residue "7 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 100": "NH1" <-> "NH2" Residue "7 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 145": "NH1" <-> "NH2" Residue "7 ARG 156": "NH1" <-> "NH2" Residue "7 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 197": "NH1" <-> "NH2" Residue "7 ARG 213": "NH1" <-> "NH2" Residue "7 ARG 235": "NH1" <-> "NH2" Residue "7 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 69": "NH1" <-> "NH2" Residue "8 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 100": "NH1" <-> "NH2" Residue "8 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 145": "NH1" <-> "NH2" Residue "8 ARG 156": "NH1" <-> "NH2" Residue "8 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 197": "NH1" <-> "NH2" Residue "8 ARG 213": "NH1" <-> "NH2" Residue "8 ARG 235": "NH1" <-> "NH2" Residue "8 TYR 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.20s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 110100 Number of models: 1 Model: "" Number of chains: 120 Chain: "A" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "B" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "C" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "D" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "E" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "F" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "G" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "H" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "I" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "J" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "K" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "L" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "M" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "N" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "O" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "P" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "Q" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "R" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "S" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "T" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "U" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "V" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "W" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "X" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "Y" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "Z" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "a" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "b" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "c" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "d" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "e" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "f" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "g" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "h" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "i" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "j" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "k" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "l" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "m" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "n" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "o" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "p" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "q" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "r" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "s" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "t" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "u" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "v" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "w" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "x" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "y" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "z" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "1" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "2" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "3" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "4" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "5" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "6" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "7" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "8" Number of atoms: 1653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1653 Classifications: {'peptide': 213} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 201} Chain: "AA" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AB" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AC" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AD" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AE" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AF" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AG" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AH" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AI" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AJ" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AK" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AL" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AM" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AN" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AO" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AP" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AQ" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AR" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AS" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AT" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AU" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AV" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AW" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AX" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AY" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "AZ" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Aa" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ab" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ac" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ad" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ae" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Af" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ag" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ah" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ai" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Aj" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ak" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Al" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Am" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "An" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ao" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ap" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Aq" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ar" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "As" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "At" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Au" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Av" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Aw" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ax" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Ay" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "Az" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A1" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A2" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A3" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A4" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A5" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A6" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A7" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Chain: "A8" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 182 Classifications: {'DNA': 9} Link IDs: {'rna3p': 8} Time building chain proxies: 40.19, per 1000 atoms: 0.37 Number of scatterers: 110100 At special positions: 0 Unit cell: (228.26, 228.26, 228.26, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 480 16.00 P 540 15.00 O 21180 8.00 N 19980 7.00 C 67920 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: 29.50 Conformation dependent library (CDL) restraints added in 13.4 seconds 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 22920 Finding SS restraints... Secondary structure from input PDB file: 300 helices and 180 sheets defined 11.3% alpha, 47.9% beta 0 base pairs and 60 stacking pairs defined. Time for finding SS restraints: 22.39 Creating SS restraints... Processing helix chain 'A' and resid 96 through 99 Processing helix chain 'A' and resid 123 through 128 Processing helix chain 'A' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA A 136 " --> pdb=" O THR A 133 " (cutoff:3.500A) Processing helix chain 'A' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR A 140 " --> pdb=" O TRP A 137 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 209 No H-bonds generated for 'chain 'A' and resid 207 through 209' Processing helix chain 'B' and resid 96 through 99 Processing helix chain 'B' and resid 123 through 128 Processing helix chain 'B' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA B 136 " --> pdb=" O THR B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR B 140 " --> pdb=" O TRP B 137 " (cutoff:3.500A) Processing helix chain 'B' and resid 207 through 209 No H-bonds generated for 'chain 'B' and resid 207 through 209' Processing helix chain 'C' and resid 96 through 99 Processing helix chain 'C' and resid 123 through 128 Processing helix chain 'C' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA C 136 " --> pdb=" O THR C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR C 140 " --> pdb=" O TRP C 137 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 209 No H-bonds generated for 'chain 'C' and resid 207 through 209' Processing helix chain 'D' and resid 96 through 99 Processing helix chain 'D' and resid 123 through 128 Processing helix chain 'D' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA D 136 " --> pdb=" O THR D 133 " (cutoff:3.500A) Processing helix chain 'D' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR D 140 " --> pdb=" O TRP D 137 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 209 No H-bonds generated for 'chain 'D' and resid 207 through 209' Processing helix chain 'E' and resid 96 through 99 Processing helix chain 'E' and resid 123 through 128 Processing helix chain 'E' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA E 136 " --> pdb=" O THR E 133 " (cutoff:3.500A) Processing helix chain 'E' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR E 140 " --> pdb=" O TRP E 137 " (cutoff:3.500A) Processing helix chain 'E' and resid 207 through 209 No H-bonds generated for 'chain 'E' and resid 207 through 209' Processing helix chain 'F' and resid 96 through 99 Processing helix chain 'F' and resid 123 through 128 Processing helix chain 'F' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA F 136 " --> pdb=" O THR F 133 " (cutoff:3.500A) Processing helix chain 'F' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR F 140 " --> pdb=" O TRP F 137 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 209 No H-bonds generated for 'chain 'F' and resid 207 through 209' Processing helix chain 'G' and resid 96 through 99 Processing helix chain 'G' and resid 123 through 128 Processing helix chain 'G' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA G 136 " --> pdb=" O THR G 133 " (cutoff:3.500A) Processing helix chain 'G' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR G 140 " --> pdb=" O TRP G 137 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 209 No H-bonds generated for 'chain 'G' and resid 207 through 209' Processing helix chain 'H' and resid 96 through 99 Processing helix chain 'H' and resid 123 through 128 Processing helix chain 'H' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA H 136 " --> pdb=" O THR H 133 " (cutoff:3.500A) Processing helix chain 'H' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR H 140 " --> pdb=" O TRP H 137 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 209 No H-bonds generated for 'chain 'H' and resid 207 through 209' Processing helix chain 'I' and resid 96 through 99 Processing helix chain 'I' and resid 123 through 128 Processing helix chain 'I' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA I 136 " --> pdb=" O THR I 133 " (cutoff:3.500A) Processing helix chain 'I' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR I 140 " --> pdb=" O TRP I 137 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 209 No H-bonds generated for 'chain 'I' and resid 207 through 209' Processing helix chain 'J' and resid 96 through 99 Processing helix chain 'J' and resid 123 through 128 Processing helix chain 'J' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA J 136 " --> pdb=" O THR J 133 " (cutoff:3.500A) Processing helix chain 'J' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR J 140 " --> pdb=" O TRP J 137 " (cutoff:3.500A) Processing helix chain 'J' and resid 207 through 209 No H-bonds generated for 'chain 'J' and resid 207 through 209' Processing helix chain 'K' and resid 96 through 99 Processing helix chain 'K' and resid 123 through 128 Processing helix chain 'K' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA K 136 " --> pdb=" O THR K 133 " (cutoff:3.500A) Processing helix chain 'K' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR K 140 " --> pdb=" O TRP K 137 " (cutoff:3.500A) Processing helix chain 'K' and resid 207 through 209 No H-bonds generated for 'chain 'K' and resid 207 through 209' Processing helix chain 'L' and resid 96 through 99 Processing helix chain 'L' and resid 123 through 128 Processing helix chain 'L' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA L 136 " --> pdb=" O THR L 133 " (cutoff:3.500A) Processing helix chain 'L' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR L 140 " --> pdb=" O TRP L 137 " (cutoff:3.500A) Processing helix chain 'L' and resid 207 through 209 No H-bonds generated for 'chain 'L' and resid 207 through 209' Processing helix chain 'M' and resid 96 through 99 Processing helix chain 'M' and resid 123 through 128 Processing helix chain 'M' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA M 136 " --> pdb=" O THR M 133 " (cutoff:3.500A) Processing helix chain 'M' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR M 140 " --> pdb=" O TRP M 137 " (cutoff:3.500A) Processing helix chain 'M' and resid 207 through 209 No H-bonds generated for 'chain 'M' and resid 207 through 209' Processing helix chain 'N' and resid 96 through 99 Processing helix chain 'N' and resid 123 through 128 Processing helix chain 'N' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA N 136 " --> pdb=" O THR N 133 " (cutoff:3.500A) Processing helix chain 'N' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR N 140 " --> pdb=" O TRP N 137 " (cutoff:3.500A) Processing helix chain 'N' and resid 207 through 209 No H-bonds generated for 'chain 'N' and resid 207 through 209' Processing helix chain 'O' and resid 96 through 99 Processing helix chain 'O' and resid 123 through 128 Processing helix chain 'O' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA O 136 " --> pdb=" O THR O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR O 140 " --> pdb=" O TRP O 137 " (cutoff:3.500A) Processing helix chain 'O' and resid 207 through 209 No H-bonds generated for 'chain 'O' and resid 207 through 209' Processing helix chain 'P' and resid 96 through 99 Processing helix chain 'P' and resid 123 through 128 Processing helix chain 'P' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA P 136 " --> pdb=" O THR P 133 " (cutoff:3.500A) Processing helix chain 'P' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR P 140 " --> pdb=" O TRP P 137 " (cutoff:3.500A) Processing helix chain 'P' and resid 207 through 209 No H-bonds generated for 'chain 'P' and resid 207 through 209' Processing helix chain 'Q' and resid 96 through 99 Processing helix chain 'Q' and resid 123 through 128 Processing helix chain 'Q' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA Q 136 " --> pdb=" O THR Q 133 " (cutoff:3.500A) Processing helix chain 'Q' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR Q 140 " --> pdb=" O TRP Q 137 " (cutoff:3.500A) Processing helix chain 'Q' and resid 207 through 209 No H-bonds generated for 'chain 'Q' and resid 207 through 209' Processing helix chain 'R' and resid 96 through 99 Processing helix chain 'R' and resid 123 through 128 Processing helix chain 'R' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA R 136 " --> pdb=" O THR R 133 " (cutoff:3.500A) Processing helix chain 'R' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR R 140 " --> pdb=" O TRP R 137 " (cutoff:3.500A) Processing helix chain 'R' and resid 207 through 209 No H-bonds generated for 'chain 'R' and resid 207 through 209' Processing helix chain 'S' and resid 96 through 99 Processing helix chain 'S' and resid 123 through 128 Processing helix chain 'S' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA S 136 " --> pdb=" O THR S 133 " (cutoff:3.500A) Processing helix chain 'S' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR S 140 " --> pdb=" O TRP S 137 " (cutoff:3.500A) Processing helix chain 'S' and resid 207 through 209 No H-bonds generated for 'chain 'S' and resid 207 through 209' Processing helix chain 'T' and resid 96 through 99 Processing helix chain 'T' and resid 123 through 128 Processing helix chain 'T' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA T 136 " --> pdb=" O THR T 133 " (cutoff:3.500A) Processing helix chain 'T' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR T 140 " --> pdb=" O TRP T 137 " (cutoff:3.500A) Processing helix chain 'T' and resid 207 through 209 No H-bonds generated for 'chain 'T' and resid 207 through 209' Processing helix chain 'U' and resid 96 through 99 Processing helix chain 'U' and resid 123 through 128 Processing helix chain 'U' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA U 136 " --> pdb=" O THR U 133 " (cutoff:3.500A) Processing helix chain 'U' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR U 140 " --> pdb=" O TRP U 137 " (cutoff:3.500A) Processing helix chain 'U' and resid 207 through 209 No H-bonds generated for 'chain 'U' and resid 207 through 209' Processing helix chain 'V' and resid 96 through 99 Processing helix chain 'V' and resid 123 through 128 Processing helix chain 'V' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA V 136 " --> pdb=" O THR V 133 " (cutoff:3.500A) Processing helix chain 'V' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR V 140 " --> pdb=" O TRP V 137 " (cutoff:3.500A) Processing helix chain 'V' and resid 207 through 209 No H-bonds generated for 'chain 'V' and resid 207 through 209' Processing helix chain 'W' and resid 96 through 99 Processing helix chain 'W' and resid 123 through 128 Processing helix chain 'W' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA W 136 " --> pdb=" O THR W 133 " (cutoff:3.500A) Processing helix chain 'W' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR W 140 " --> pdb=" O TRP W 137 " (cutoff:3.500A) Processing helix chain 'W' and resid 207 through 209 No H-bonds generated for 'chain 'W' and resid 207 through 209' Processing helix chain 'X' and resid 96 through 99 Processing helix chain 'X' and resid 123 through 128 Processing helix chain 'X' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA X 136 " --> pdb=" O THR X 133 " (cutoff:3.500A) Processing helix chain 'X' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR X 140 " --> pdb=" O TRP X 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 207 through 209 No H-bonds generated for 'chain 'X' and resid 207 through 209' Processing helix chain 'Y' and resid 96 through 99 Processing helix chain 'Y' and resid 123 through 128 Processing helix chain 'Y' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA Y 136 " --> pdb=" O THR Y 133 " (cutoff:3.500A) Processing helix chain 'Y' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR Y 140 " --> pdb=" O TRP Y 137 " (cutoff:3.500A) Processing helix chain 'Y' and resid 207 through 209 No H-bonds generated for 'chain 'Y' and resid 207 through 209' Processing helix chain 'Z' and resid 96 through 99 Processing helix chain 'Z' and resid 123 through 128 Processing helix chain 'Z' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA Z 136 " --> pdb=" O THR Z 133 " (cutoff:3.500A) Processing helix chain 'Z' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR Z 140 " --> pdb=" O TRP Z 137 " (cutoff:3.500A) Processing helix chain 'Z' and resid 207 through 209 No H-bonds generated for 'chain 'Z' and resid 207 through 209' Processing helix chain 'a' and resid 96 through 99 Processing helix chain 'a' and resid 123 through 128 Processing helix chain 'a' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA a 136 " --> pdb=" O THR a 133 " (cutoff:3.500A) Processing helix chain 'a' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR a 140 " --> pdb=" O TRP a 137 " (cutoff:3.500A) Processing helix chain 'a' and resid 207 through 209 No H-bonds generated for 'chain 'a' and resid 207 through 209' Processing helix chain 'b' and resid 96 through 99 Processing helix chain 'b' and resid 123 through 128 Processing helix chain 'b' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA b 136 " --> pdb=" O THR b 133 " (cutoff:3.500A) Processing helix chain 'b' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR b 140 " --> pdb=" O TRP b 137 " (cutoff:3.500A) Processing helix chain 'b' and resid 207 through 209 No H-bonds generated for 'chain 'b' and resid 207 through 209' Processing helix chain 'c' and resid 96 through 99 Processing helix chain 'c' and resid 123 through 128 Processing helix chain 'c' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA c 136 " --> pdb=" O THR c 133 " (cutoff:3.500A) Processing helix chain 'c' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR c 140 " --> pdb=" O TRP c 137 " (cutoff:3.500A) Processing helix chain 'c' and resid 207 through 209 No H-bonds generated for 'chain 'c' and resid 207 through 209' Processing helix chain 'd' and resid 96 through 99 Processing helix chain 'd' and resid 123 through 128 Processing helix chain 'd' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA d 136 " --> pdb=" O THR d 133 " (cutoff:3.500A) Processing helix chain 'd' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR d 140 " --> pdb=" O TRP d 137 " (cutoff:3.500A) Processing helix chain 'd' and resid 207 through 209 No H-bonds generated for 'chain 'd' and resid 207 through 209' Processing helix chain 'e' and resid 96 through 99 Processing helix chain 'e' and resid 123 through 128 Processing helix chain 'e' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA e 136 " --> pdb=" O THR e 133 " (cutoff:3.500A) Processing helix chain 'e' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR e 140 " --> pdb=" O TRP e 137 " (cutoff:3.500A) Processing helix chain 'e' and resid 207 through 209 No H-bonds generated for 'chain 'e' and resid 207 through 209' Processing helix chain 'f' and resid 96 through 99 Processing helix chain 'f' and resid 123 through 128 Processing helix chain 'f' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA f 136 " --> pdb=" O THR f 133 " (cutoff:3.500A) Processing helix chain 'f' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR f 140 " --> pdb=" O TRP f 137 " (cutoff:3.500A) Processing helix chain 'f' and resid 207 through 209 No H-bonds generated for 'chain 'f' and resid 207 through 209' Processing helix chain 'g' and resid 96 through 99 Processing helix chain 'g' and resid 123 through 128 Processing helix chain 'g' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA g 136 " --> pdb=" O THR g 133 " (cutoff:3.500A) Processing helix chain 'g' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR g 140 " --> pdb=" O TRP g 137 " (cutoff:3.500A) Processing helix chain 'g' and resid 207 through 209 No H-bonds generated for 'chain 'g' and resid 207 through 209' Processing helix chain 'h' and resid 96 through 99 Processing helix chain 'h' and resid 123 through 128 Processing helix chain 'h' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA h 136 " --> pdb=" O THR h 133 " (cutoff:3.500A) Processing helix chain 'h' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR h 140 " --> pdb=" O TRP h 137 " (cutoff:3.500A) Processing helix chain 'h' and resid 207 through 209 No H-bonds generated for 'chain 'h' and resid 207 through 209' Processing helix chain 'i' and resid 96 through 99 Processing helix chain 'i' and resid 123 through 128 Processing helix chain 'i' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA i 136 " --> pdb=" O THR i 133 " (cutoff:3.500A) Processing helix chain 'i' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR i 140 " --> pdb=" O TRP i 137 " (cutoff:3.500A) Processing helix chain 'i' and resid 207 through 209 No H-bonds generated for 'chain 'i' and resid 207 through 209' Processing helix chain 'j' and resid 96 through 99 Processing helix chain 'j' and resid 123 through 128 Processing helix chain 'j' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA j 136 " --> pdb=" O THR j 133 " (cutoff:3.500A) Processing helix chain 'j' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR j 140 " --> pdb=" O TRP j 137 " (cutoff:3.500A) Processing helix chain 'j' and resid 207 through 209 No H-bonds generated for 'chain 'j' and resid 207 through 209' Processing helix chain 'k' and resid 96 through 99 Processing helix chain 'k' and resid 123 through 128 Processing helix chain 'k' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA k 136 " --> pdb=" O THR k 133 " (cutoff:3.500A) Processing helix chain 'k' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR k 140 " --> pdb=" O TRP k 137 " (cutoff:3.500A) Processing helix chain 'k' and resid 207 through 209 No H-bonds generated for 'chain 'k' and resid 207 through 209' Processing helix chain 'l' and resid 96 through 99 Processing helix chain 'l' and resid 123 through 128 Processing helix chain 'l' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA l 136 " --> pdb=" O THR l 133 " (cutoff:3.500A) Processing helix chain 'l' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR l 140 " --> pdb=" O TRP l 137 " (cutoff:3.500A) Processing helix chain 'l' and resid 207 through 209 No H-bonds generated for 'chain 'l' and resid 207 through 209' Processing helix chain 'm' and resid 96 through 99 Processing helix chain 'm' and resid 123 through 128 Processing helix chain 'm' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA m 136 " --> pdb=" O THR m 133 " (cutoff:3.500A) Processing helix chain 'm' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR m 140 " --> pdb=" O TRP m 137 " (cutoff:3.500A) Processing helix chain 'm' and resid 207 through 209 No H-bonds generated for 'chain 'm' and resid 207 through 209' Processing helix chain 'n' and resid 96 through 99 Processing helix chain 'n' and resid 123 through 128 Processing helix chain 'n' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA n 136 " --> pdb=" O THR n 133 " (cutoff:3.500A) Processing helix chain 'n' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR n 140 " --> pdb=" O TRP n 137 " (cutoff:3.500A) Processing helix chain 'n' and resid 207 through 209 No H-bonds generated for 'chain 'n' and resid 207 through 209' Processing helix chain 'o' and resid 96 through 99 Processing helix chain 'o' and resid 123 through 128 Processing helix chain 'o' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA o 136 " --> pdb=" O THR o 133 " (cutoff:3.500A) Processing helix chain 'o' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR o 140 " --> pdb=" O TRP o 137 " (cutoff:3.500A) Processing helix chain 'o' and resid 207 through 209 No H-bonds generated for 'chain 'o' and resid 207 through 209' Processing helix chain 'p' and resid 96 through 99 Processing helix chain 'p' and resid 123 through 128 Processing helix chain 'p' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA p 136 " --> pdb=" O THR p 133 " (cutoff:3.500A) Processing helix chain 'p' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR p 140 " --> pdb=" O TRP p 137 " (cutoff:3.500A) Processing helix chain 'p' and resid 207 through 209 No H-bonds generated for 'chain 'p' and resid 207 through 209' Processing helix chain 'q' and resid 96 through 99 Processing helix chain 'q' and resid 123 through 128 Processing helix chain 'q' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA q 136 " --> pdb=" O THR q 133 " (cutoff:3.500A) Processing helix chain 'q' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR q 140 " --> pdb=" O TRP q 137 " (cutoff:3.500A) Processing helix chain 'q' and resid 207 through 209 No H-bonds generated for 'chain 'q' and resid 207 through 209' Processing helix chain 'r' and resid 96 through 99 Processing helix chain 'r' and resid 123 through 128 Processing helix chain 'r' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA r 136 " --> pdb=" O THR r 133 " (cutoff:3.500A) Processing helix chain 'r' and resid 137 through 141 removed outlier: 3.823A pdb=" N THR r 140 " --> pdb=" O TRP r 137 " (cutoff:3.500A) Processing helix chain 'r' and resid 207 through 209 No H-bonds generated for 'chain 'r' and resid 207 through 209' Processing helix chain 's' and resid 96 through 99 Processing helix chain 's' and resid 123 through 128 Processing helix chain 's' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA s 136 " --> pdb=" O THR s 133 " (cutoff:3.500A) Processing helix chain 's' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR s 140 " --> pdb=" O TRP s 137 " (cutoff:3.500A) Processing helix chain 's' and resid 207 through 209 No H-bonds generated for 'chain 's' and resid 207 through 209' Processing helix chain 't' and resid 96 through 99 Processing helix chain 't' and resid 123 through 128 Processing helix chain 't' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA t 136 " --> pdb=" O THR t 133 " (cutoff:3.500A) Processing helix chain 't' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR t 140 " --> pdb=" O TRP t 137 " (cutoff:3.500A) Processing helix chain 't' and resid 207 through 209 No H-bonds generated for 'chain 't' and resid 207 through 209' Processing helix chain 'u' and resid 96 through 99 Processing helix chain 'u' and resid 123 through 128 Processing helix chain 'u' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA u 136 " --> pdb=" O THR u 133 " (cutoff:3.500A) Processing helix chain 'u' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR u 140 " --> pdb=" O TRP u 137 " (cutoff:3.500A) Processing helix chain 'u' and resid 207 through 209 No H-bonds generated for 'chain 'u' and resid 207 through 209' Processing helix chain 'v' and resid 96 through 99 Processing helix chain 'v' and resid 123 through 128 Processing helix chain 'v' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA v 136 " --> pdb=" O THR v 133 " (cutoff:3.500A) Processing helix chain 'v' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR v 140 " --> pdb=" O TRP v 137 " (cutoff:3.500A) Processing helix chain 'v' and resid 207 through 209 No H-bonds generated for 'chain 'v' and resid 207 through 209' Processing helix chain 'w' and resid 96 through 99 Processing helix chain 'w' and resid 123 through 128 Processing helix chain 'w' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA w 136 " --> pdb=" O THR w 133 " (cutoff:3.500A) Processing helix chain 'w' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR w 140 " --> pdb=" O TRP w 137 " (cutoff:3.500A) Processing helix chain 'w' and resid 207 through 209 No H-bonds generated for 'chain 'w' and resid 207 through 209' Processing helix chain 'x' and resid 96 through 99 Processing helix chain 'x' and resid 123 through 128 Processing helix chain 'x' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA x 136 " --> pdb=" O THR x 133 " (cutoff:3.500A) Processing helix chain 'x' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR x 140 " --> pdb=" O TRP x 137 " (cutoff:3.500A) Processing helix chain 'x' and resid 207 through 209 No H-bonds generated for 'chain 'x' and resid 207 through 209' Processing helix chain 'y' and resid 96 through 99 Processing helix chain 'y' and resid 123 through 128 Processing helix chain 'y' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA y 136 " --> pdb=" O THR y 133 " (cutoff:3.500A) Processing helix chain 'y' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR y 140 " --> pdb=" O TRP y 137 " (cutoff:3.500A) Processing helix chain 'y' and resid 207 through 209 No H-bonds generated for 'chain 'y' and resid 207 through 209' Processing helix chain 'z' and resid 96 through 99 Processing helix chain 'z' and resid 123 through 128 Processing helix chain 'z' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA z 136 " --> pdb=" O THR z 133 " (cutoff:3.500A) Processing helix chain 'z' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR z 140 " --> pdb=" O TRP z 137 " (cutoff:3.500A) Processing helix chain 'z' and resid 207 through 209 No H-bonds generated for 'chain 'z' and resid 207 through 209' Processing helix chain '1' and resid 96 through 99 Processing helix chain '1' and resid 123 through 128 Processing helix chain '1' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA 1 136 " --> pdb=" O THR 1 133 " (cutoff:3.500A) Processing helix chain '1' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR 1 140 " --> pdb=" O TRP 1 137 " (cutoff:3.500A) Processing helix chain '1' and resid 207 through 209 No H-bonds generated for 'chain '1' and resid 207 through 209' Processing helix chain '2' and resid 96 through 99 Processing helix chain '2' and resid 123 through 128 Processing helix chain '2' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA 2 136 " --> pdb=" O THR 2 133 " (cutoff:3.500A) Processing helix chain '2' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR 2 140 " --> pdb=" O TRP 2 137 " (cutoff:3.500A) Processing helix chain '2' and resid 207 through 209 No H-bonds generated for 'chain '2' and resid 207 through 209' Processing helix chain '3' and resid 96 through 99 Processing helix chain '3' and resid 123 through 128 Processing helix chain '3' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA 3 136 " --> pdb=" O THR 3 133 " (cutoff:3.500A) Processing helix chain '3' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR 3 140 " --> pdb=" O TRP 3 137 " (cutoff:3.500A) Processing helix chain '3' and resid 207 through 209 No H-bonds generated for 'chain '3' and resid 207 through 209' Processing helix chain '4' and resid 96 through 99 Processing helix chain '4' and resid 123 through 128 Processing helix chain '4' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA 4 136 " --> pdb=" O THR 4 133 " (cutoff:3.500A) Processing helix chain '4' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR 4 140 " --> pdb=" O TRP 4 137 " (cutoff:3.500A) Processing helix chain '4' and resid 207 through 209 No H-bonds generated for 'chain '4' and resid 207 through 209' Processing helix chain '5' and resid 96 through 99 Processing helix chain '5' and resid 123 through 128 Processing helix chain '5' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA 5 136 " --> pdb=" O THR 5 133 " (cutoff:3.500A) Processing helix chain '5' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR 5 140 " --> pdb=" O TRP 5 137 " (cutoff:3.500A) Processing helix chain '5' and resid 207 through 209 No H-bonds generated for 'chain '5' and resid 207 through 209' Processing helix chain '6' and resid 96 through 99 Processing helix chain '6' and resid 123 through 128 Processing helix chain '6' and resid 131 through 136 removed outlier: 3.777A pdb=" N ALA 6 136 " --> pdb=" O THR 6 133 " (cutoff:3.500A) Processing helix chain '6' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR 6 140 " --> pdb=" O TRP 6 137 " (cutoff:3.500A) Processing helix chain '6' and resid 207 through 209 No H-bonds generated for 'chain '6' and resid 207 through 209' Processing helix chain '7' and resid 96 through 99 Processing helix chain '7' and resid 123 through 128 Processing helix chain '7' and resid 131 through 136 removed outlier: 3.778A pdb=" N ALA 7 136 " --> pdb=" O THR 7 133 " (cutoff:3.500A) Processing helix chain '7' and resid 137 through 141 removed outlier: 3.825A pdb=" N THR 7 140 " --> pdb=" O TRP 7 137 " (cutoff:3.500A) Processing helix chain '7' and resid 207 through 209 No H-bonds generated for 'chain '7' and resid 207 through 209' Processing helix chain '8' and resid 96 through 99 Processing helix chain '8' and resid 123 through 128 Processing helix chain '8' and resid 131 through 136 removed outlier: 3.776A pdb=" N ALA 8 136 " --> pdb=" O THR 8 133 " (cutoff:3.500A) Processing helix chain '8' and resid 137 through 141 removed outlier: 3.824A pdb=" N THR 8 140 " --> pdb=" O TRP 8 137 " (cutoff:3.500A) Processing helix chain '8' and resid 207 through 209 No H-bonds generated for 'chain '8' and resid 207 through 209' Processing sheet with id=AA1, first strand: chain 'A' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE A 238 " --> pdb=" O GLN A 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN A 43 " --> pdb=" O LEU A 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR A 234 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA A 87 " --> pdb=" O ARG A 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS A 85 " --> pdb=" O TYR A 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS A 239 " --> pdb=" O THR A 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR A 83 " --> pdb=" O LYS A 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE A 185 " --> pdb=" O PHE A 92 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE A 228 " --> pdb=" O VAL A 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA A 87 " --> pdb=" O ARG A 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS A 85 " --> pdb=" O TYR A 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS A 239 " --> pdb=" O THR A 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR A 83 " --> pdb=" O LYS A 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL A 196 " --> pdb=" O THR A 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN A 199 " --> pdb=" O GLN A 212 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL A 60 " --> pdb=" O ILE A 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE A 220 " --> pdb=" O VAL A 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN A 103 " --> pdb=" O THR A 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR A 163 " --> pdb=" O ASN A 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET A 161 " --> pdb=" O GLY A 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE A 159 " --> pdb=" O GLY A 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU A 111 " --> pdb=" O ARG A 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG A 155 " --> pdb=" O LEU A 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR A 113 " --> pdb=" O VAL A 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL A 153 " --> pdb=" O TYR A 113 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE B 238 " --> pdb=" O GLN B 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN B 43 " --> pdb=" O LEU B 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR B 234 " --> pdb=" O LEU B 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA B 87 " --> pdb=" O ARG B 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS B 85 " --> pdb=" O TYR B 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS B 239 " --> pdb=" O THR B 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR B 83 " --> pdb=" O LYS B 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE B 185 " --> pdb=" O PHE B 92 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE B 228 " --> pdb=" O VAL B 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA B 87 " --> pdb=" O ARG B 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS B 85 " --> pdb=" O TYR B 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS B 239 " --> pdb=" O THR B 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR B 83 " --> pdb=" O LYS B 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL B 196 " --> pdb=" O THR B 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN B 199 " --> pdb=" O GLN B 212 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL B 60 " --> pdb=" O ILE B 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE B 220 " --> pdb=" O VAL B 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN B 103 " --> pdb=" O THR B 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR B 163 " --> pdb=" O ASN B 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET B 161 " --> pdb=" O GLY B 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE B 159 " --> pdb=" O GLY B 107 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU B 111 " --> pdb=" O ARG B 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG B 155 " --> pdb=" O LEU B 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR B 113 " --> pdb=" O VAL B 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL B 153 " --> pdb=" O TYR B 113 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE C 238 " --> pdb=" O GLN C 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN C 43 " --> pdb=" O LEU C 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR C 234 " --> pdb=" O LEU C 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA C 87 " --> pdb=" O ARG C 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS C 85 " --> pdb=" O TYR C 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS C 239 " --> pdb=" O THR C 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR C 83 " --> pdb=" O LYS C 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE C 185 " --> pdb=" O PHE C 92 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE C 228 " --> pdb=" O VAL C 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA C 87 " --> pdb=" O ARG C 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS C 85 " --> pdb=" O TYR C 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS C 239 " --> pdb=" O THR C 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR C 83 " --> pdb=" O LYS C 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL C 196 " --> pdb=" O THR C 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN C 199 " --> pdb=" O GLN C 212 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL C 60 " --> pdb=" O ILE C 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE C 220 " --> pdb=" O VAL C 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN C 103 " --> pdb=" O THR C 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR C 163 " --> pdb=" O ASN C 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET C 161 " --> pdb=" O GLY C 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE C 159 " --> pdb=" O GLY C 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU C 111 " --> pdb=" O ARG C 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG C 155 " --> pdb=" O LEU C 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR C 113 " --> pdb=" O VAL C 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL C 153 " --> pdb=" O TYR C 113 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE D 238 " --> pdb=" O GLN D 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN D 43 " --> pdb=" O LEU D 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR D 234 " --> pdb=" O LEU D 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA D 87 " --> pdb=" O ARG D 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS D 85 " --> pdb=" O TYR D 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS D 239 " --> pdb=" O THR D 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR D 83 " --> pdb=" O LYS D 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE D 185 " --> pdb=" O PHE D 92 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE D 228 " --> pdb=" O VAL D 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA D 87 " --> pdb=" O ARG D 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS D 85 " --> pdb=" O TYR D 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS D 239 " --> pdb=" O THR D 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR D 83 " --> pdb=" O LYS D 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL D 196 " --> pdb=" O THR D 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN D 199 " --> pdb=" O GLN D 212 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL D 60 " --> pdb=" O ILE D 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE D 220 " --> pdb=" O VAL D 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN D 103 " --> pdb=" O THR D 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR D 163 " --> pdb=" O ASN D 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET D 161 " --> pdb=" O GLY D 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE D 159 " --> pdb=" O GLY D 107 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU D 111 " --> pdb=" O ARG D 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG D 155 " --> pdb=" O LEU D 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR D 113 " --> pdb=" O VAL D 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL D 153 " --> pdb=" O TYR D 113 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE E 238 " --> pdb=" O GLN E 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN E 43 " --> pdb=" O LEU E 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR E 234 " --> pdb=" O LEU E 45 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA E 87 " --> pdb=" O ARG E 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS E 85 " --> pdb=" O TYR E 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS E 239 " --> pdb=" O THR E 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR E 83 " --> pdb=" O LYS E 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE E 185 " --> pdb=" O PHE E 92 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE E 228 " --> pdb=" O VAL E 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA E 87 " --> pdb=" O ARG E 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS E 85 " --> pdb=" O TYR E 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS E 239 " --> pdb=" O THR E 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR E 83 " --> pdb=" O LYS E 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL E 196 " --> pdb=" O THR E 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN E 199 " --> pdb=" O GLN E 212 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL E 60 " --> pdb=" O ILE E 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE E 220 " --> pdb=" O VAL E 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN E 103 " --> pdb=" O THR E 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR E 163 " --> pdb=" O ASN E 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET E 161 " --> pdb=" O GLY E 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE E 159 " --> pdb=" O GLY E 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU E 111 " --> pdb=" O ARG E 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG E 155 " --> pdb=" O LEU E 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR E 113 " --> pdb=" O VAL E 153 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL E 153 " --> pdb=" O TYR E 113 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE F 238 " --> pdb=" O GLN F 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN F 43 " --> pdb=" O LEU F 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR F 234 " --> pdb=" O LEU F 45 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA F 87 " --> pdb=" O ARG F 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS F 85 " --> pdb=" O TYR F 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS F 239 " --> pdb=" O THR F 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR F 83 " --> pdb=" O LYS F 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE F 185 " --> pdb=" O PHE F 92 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE F 228 " --> pdb=" O VAL F 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA F 87 " --> pdb=" O ARG F 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS F 85 " --> pdb=" O TYR F 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS F 239 " --> pdb=" O THR F 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR F 83 " --> pdb=" O LYS F 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL F 196 " --> pdb=" O THR F 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN F 199 " --> pdb=" O GLN F 212 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL F 60 " --> pdb=" O ILE F 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE F 220 " --> pdb=" O VAL F 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN F 103 " --> pdb=" O THR F 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR F 163 " --> pdb=" O ASN F 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET F 161 " --> pdb=" O GLY F 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE F 159 " --> pdb=" O GLY F 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU F 111 " --> pdb=" O ARG F 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG F 155 " --> pdb=" O LEU F 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR F 113 " --> pdb=" O VAL F 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL F 153 " --> pdb=" O TYR F 113 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE G 238 " --> pdb=" O GLN G 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN G 43 " --> pdb=" O LEU G 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR G 234 " --> pdb=" O LEU G 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA G 87 " --> pdb=" O ARG G 235 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LYS G 85 " --> pdb=" O TYR G 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS G 239 " --> pdb=" O THR G 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR G 83 " --> pdb=" O LYS G 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE G 185 " --> pdb=" O PHE G 92 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE G 228 " --> pdb=" O VAL G 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA G 87 " --> pdb=" O ARG G 235 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LYS G 85 " --> pdb=" O TYR G 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS G 239 " --> pdb=" O THR G 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR G 83 " --> pdb=" O LYS G 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL G 196 " --> pdb=" O THR G 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN G 199 " --> pdb=" O GLN G 212 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL G 60 " --> pdb=" O ILE G 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE G 220 " --> pdb=" O VAL G 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN G 103 " --> pdb=" O THR G 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR G 163 " --> pdb=" O ASN G 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET G 161 " --> pdb=" O GLY G 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE G 159 " --> pdb=" O GLY G 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU G 111 " --> pdb=" O ARG G 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG G 155 " --> pdb=" O LEU G 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR G 113 " --> pdb=" O VAL G 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL G 153 " --> pdb=" O TYR G 113 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE H 238 " --> pdb=" O GLN H 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN H 43 " --> pdb=" O LEU H 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR H 234 " --> pdb=" O LEU H 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA H 87 " --> pdb=" O ARG H 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS H 85 " --> pdb=" O TYR H 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS H 239 " --> pdb=" O THR H 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR H 83 " --> pdb=" O LYS H 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE H 185 " --> pdb=" O PHE H 92 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE H 228 " --> pdb=" O VAL H 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA H 87 " --> pdb=" O ARG H 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS H 85 " --> pdb=" O TYR H 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS H 239 " --> pdb=" O THR H 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR H 83 " --> pdb=" O LYS H 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL H 196 " --> pdb=" O THR H 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN H 199 " --> pdb=" O GLN H 212 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL H 60 " --> pdb=" O ILE H 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE H 220 " --> pdb=" O VAL H 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN H 103 " --> pdb=" O THR H 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR H 163 " --> pdb=" O ASN H 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET H 161 " --> pdb=" O GLY H 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE H 159 " --> pdb=" O GLY H 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU H 111 " --> pdb=" O ARG H 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG H 155 " --> pdb=" O LEU H 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR H 113 " --> pdb=" O VAL H 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL H 153 " --> pdb=" O TYR H 113 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE I 238 " --> pdb=" O GLN I 41 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN I 43 " --> pdb=" O LEU I 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR I 234 " --> pdb=" O LEU I 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA I 87 " --> pdb=" O ARG I 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS I 85 " --> pdb=" O TYR I 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS I 239 " --> pdb=" O THR I 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR I 83 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE I 185 " --> pdb=" O PHE I 92 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 54 through 55 removed outlier: 4.066A pdb=" N PHE I 228 " --> pdb=" O VAL I 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA I 87 " --> pdb=" O ARG I 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS I 85 " --> pdb=" O TYR I 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS I 239 " --> pdb=" O THR I 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR I 83 " --> pdb=" O LYS I 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL I 196 " --> pdb=" O THR I 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN I 199 " --> pdb=" O GLN I 212 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL I 60 " --> pdb=" O ILE I 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE I 220 " --> pdb=" O VAL I 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN I 103 " --> pdb=" O THR I 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR I 163 " --> pdb=" O ASN I 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET I 161 " --> pdb=" O GLY I 105 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE I 159 " --> pdb=" O GLY I 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU I 111 " --> pdb=" O ARG I 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG I 155 " --> pdb=" O LEU I 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR I 113 " --> pdb=" O VAL I 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL I 153 " --> pdb=" O TYR I 113 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE J 238 " --> pdb=" O GLN J 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN J 43 " --> pdb=" O LEU J 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR J 234 " --> pdb=" O LEU J 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA J 87 " --> pdb=" O ARG J 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS J 85 " --> pdb=" O TYR J 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS J 239 " --> pdb=" O THR J 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR J 83 " --> pdb=" O LYS J 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE J 185 " --> pdb=" O PHE J 92 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 54 through 55 removed outlier: 4.066A pdb=" N PHE J 228 " --> pdb=" O VAL J 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA J 87 " --> pdb=" O ARG J 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS J 85 " --> pdb=" O TYR J 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS J 239 " --> pdb=" O THR J 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR J 83 " --> pdb=" O LYS J 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL J 196 " --> pdb=" O THR J 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN J 199 " --> pdb=" O GLN J 212 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL J 60 " --> pdb=" O ILE J 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE J 220 " --> pdb=" O VAL J 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN J 103 " --> pdb=" O THR J 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR J 163 " --> pdb=" O ASN J 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET J 161 " --> pdb=" O GLY J 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE J 159 " --> pdb=" O GLY J 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU J 111 " --> pdb=" O ARG J 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG J 155 " --> pdb=" O LEU J 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR J 113 " --> pdb=" O VAL J 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL J 153 " --> pdb=" O TYR J 113 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'K' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE K 238 " --> pdb=" O GLN K 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN K 43 " --> pdb=" O LEU K 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR K 234 " --> pdb=" O LEU K 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA K 87 " --> pdb=" O ARG K 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS K 85 " --> pdb=" O TYR K 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS K 239 " --> pdb=" O THR K 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR K 83 " --> pdb=" O LYS K 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE K 185 " --> pdb=" O PHE K 92 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE K 228 " --> pdb=" O VAL K 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA K 87 " --> pdb=" O ARG K 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS K 85 " --> pdb=" O TYR K 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS K 239 " --> pdb=" O THR K 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR K 83 " --> pdb=" O LYS K 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL K 196 " --> pdb=" O THR K 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN K 199 " --> pdb=" O GLN K 212 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL K 60 " --> pdb=" O ILE K 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE K 220 " --> pdb=" O VAL K 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN K 103 " --> pdb=" O THR K 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR K 163 " --> pdb=" O ASN K 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET K 161 " --> pdb=" O GLY K 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE K 159 " --> pdb=" O GLY K 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU K 111 " --> pdb=" O ARG K 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG K 155 " --> pdb=" O LEU K 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR K 113 " --> pdb=" O VAL K 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL K 153 " --> pdb=" O TYR K 113 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'L' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE L 238 " --> pdb=" O GLN L 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN L 43 " --> pdb=" O LEU L 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR L 234 " --> pdb=" O LEU L 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA L 87 " --> pdb=" O ARG L 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS L 85 " --> pdb=" O TYR L 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS L 239 " --> pdb=" O THR L 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR L 83 " --> pdb=" O LYS L 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE L 185 " --> pdb=" O PHE L 92 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'L' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE L 228 " --> pdb=" O VAL L 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA L 87 " --> pdb=" O ARG L 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS L 85 " --> pdb=" O TYR L 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS L 239 " --> pdb=" O THR L 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR L 83 " --> pdb=" O LYS L 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL L 196 " --> pdb=" O THR L 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN L 199 " --> pdb=" O GLN L 212 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'L' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL L 60 " --> pdb=" O ILE L 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE L 220 " --> pdb=" O VAL L 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN L 103 " --> pdb=" O THR L 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR L 163 " --> pdb=" O ASN L 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET L 161 " --> pdb=" O GLY L 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE L 159 " --> pdb=" O GLY L 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU L 111 " --> pdb=" O ARG L 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG L 155 " --> pdb=" O LEU L 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR L 113 " --> pdb=" O VAL L 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL L 153 " --> pdb=" O TYR L 113 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'M' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE M 238 " --> pdb=" O GLN M 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN M 43 " --> pdb=" O LEU M 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR M 234 " --> pdb=" O LEU M 45 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA M 87 " --> pdb=" O ARG M 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS M 85 " --> pdb=" O TYR M 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS M 239 " --> pdb=" O THR M 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR M 83 " --> pdb=" O LYS M 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE M 185 " --> pdb=" O PHE M 92 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'M' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE M 228 " --> pdb=" O VAL M 55 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA M 87 " --> pdb=" O ARG M 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS M 85 " --> pdb=" O TYR M 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS M 239 " --> pdb=" O THR M 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR M 83 " --> pdb=" O LYS M 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL M 196 " --> pdb=" O THR M 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN M 199 " --> pdb=" O GLN M 212 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL M 60 " --> pdb=" O ILE M 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE M 220 " --> pdb=" O VAL M 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN M 103 " --> pdb=" O THR M 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR M 163 " --> pdb=" O ASN M 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET M 161 " --> pdb=" O GLY M 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE M 159 " --> pdb=" O GLY M 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU M 111 " --> pdb=" O ARG M 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG M 155 " --> pdb=" O LEU M 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR M 113 " --> pdb=" O VAL M 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL M 153 " --> pdb=" O TYR M 113 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'N' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE N 238 " --> pdb=" O GLN N 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN N 43 " --> pdb=" O LEU N 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR N 234 " --> pdb=" O LEU N 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA N 87 " --> pdb=" O ARG N 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS N 85 " --> pdb=" O TYR N 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS N 239 " --> pdb=" O THR N 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR N 83 " --> pdb=" O LYS N 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE N 185 " --> pdb=" O PHE N 92 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'N' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE N 228 " --> pdb=" O VAL N 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA N 87 " --> pdb=" O ARG N 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS N 85 " --> pdb=" O TYR N 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS N 239 " --> pdb=" O THR N 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR N 83 " --> pdb=" O LYS N 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL N 196 " --> pdb=" O THR N 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN N 199 " --> pdb=" O GLN N 212 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL N 60 " --> pdb=" O ILE N 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE N 220 " --> pdb=" O VAL N 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN N 103 " --> pdb=" O THR N 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR N 163 " --> pdb=" O ASN N 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET N 161 " --> pdb=" O GLY N 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE N 159 " --> pdb=" O GLY N 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU N 111 " --> pdb=" O ARG N 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG N 155 " --> pdb=" O LEU N 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR N 113 " --> pdb=" O VAL N 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL N 153 " --> pdb=" O TYR N 113 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'O' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE O 238 " --> pdb=" O GLN O 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN O 43 " --> pdb=" O LEU O 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR O 234 " --> pdb=" O LEU O 45 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA O 87 " --> pdb=" O ARG O 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS O 85 " --> pdb=" O TYR O 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS O 239 " --> pdb=" O THR O 83 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N THR O 83 " --> pdb=" O LYS O 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE O 185 " --> pdb=" O PHE O 92 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE O 228 " --> pdb=" O VAL O 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA O 87 " --> pdb=" O ARG O 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS O 85 " --> pdb=" O TYR O 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS O 239 " --> pdb=" O THR O 83 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N THR O 83 " --> pdb=" O LYS O 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL O 196 " --> pdb=" O THR O 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN O 199 " --> pdb=" O GLN O 212 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL O 60 " --> pdb=" O ILE O 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE O 220 " --> pdb=" O VAL O 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN O 103 " --> pdb=" O THR O 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR O 163 " --> pdb=" O ASN O 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET O 161 " --> pdb=" O GLY O 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE O 159 " --> pdb=" O GLY O 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU O 111 " --> pdb=" O ARG O 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG O 155 " --> pdb=" O LEU O 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR O 113 " --> pdb=" O VAL O 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL O 153 " --> pdb=" O TYR O 113 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'P' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE P 238 " --> pdb=" O GLN P 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN P 43 " --> pdb=" O LEU P 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR P 234 " --> pdb=" O LEU P 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA P 87 " --> pdb=" O ARG P 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS P 85 " --> pdb=" O TYR P 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS P 239 " --> pdb=" O THR P 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR P 83 " --> pdb=" O LYS P 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE P 185 " --> pdb=" O PHE P 92 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE P 228 " --> pdb=" O VAL P 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA P 87 " --> pdb=" O ARG P 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS P 85 " --> pdb=" O TYR P 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS P 239 " --> pdb=" O THR P 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR P 83 " --> pdb=" O LYS P 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL P 196 " --> pdb=" O THR P 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN P 199 " --> pdb=" O GLN P 212 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL P 60 " --> pdb=" O ILE P 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE P 220 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN P 103 " --> pdb=" O THR P 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR P 163 " --> pdb=" O ASN P 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET P 161 " --> pdb=" O GLY P 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE P 159 " --> pdb=" O GLY P 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU P 111 " --> pdb=" O ARG P 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG P 155 " --> pdb=" O LEU P 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR P 113 " --> pdb=" O VAL P 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL P 153 " --> pdb=" O TYR P 113 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Q' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE Q 238 " --> pdb=" O GLN Q 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN Q 43 " --> pdb=" O LEU Q 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR Q 234 " --> pdb=" O LEU Q 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA Q 87 " --> pdb=" O ARG Q 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS Q 85 " --> pdb=" O TYR Q 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS Q 239 " --> pdb=" O THR Q 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR Q 83 " --> pdb=" O LYS Q 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE Q 185 " --> pdb=" O PHE Q 92 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE Q 228 " --> pdb=" O VAL Q 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA Q 87 " --> pdb=" O ARG Q 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS Q 85 " --> pdb=" O TYR Q 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS Q 239 " --> pdb=" O THR Q 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR Q 83 " --> pdb=" O LYS Q 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL Q 196 " --> pdb=" O THR Q 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN Q 199 " --> pdb=" O GLN Q 212 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 60 through 63 removed outlier: 3.635A pdb=" N VAL Q 60 " --> pdb=" O ILE Q 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE Q 220 " --> pdb=" O VAL Q 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN Q 103 " --> pdb=" O THR Q 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR Q 163 " --> pdb=" O ASN Q 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET Q 161 " --> pdb=" O GLY Q 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE Q 159 " --> pdb=" O GLY Q 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU Q 111 " --> pdb=" O ARG Q 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG Q 155 " --> pdb=" O LEU Q 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR Q 113 " --> pdb=" O VAL Q 153 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N VAL Q 153 " --> pdb=" O TYR Q 113 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'R' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE R 238 " --> pdb=" O GLN R 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN R 43 " --> pdb=" O LEU R 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR R 234 " --> pdb=" O LEU R 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA R 87 " --> pdb=" O ARG R 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS R 85 " --> pdb=" O TYR R 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS R 239 " --> pdb=" O THR R 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR R 83 " --> pdb=" O LYS R 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE R 185 " --> pdb=" O PHE R 92 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE R 228 " --> pdb=" O VAL R 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA R 87 " --> pdb=" O ARG R 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS R 85 " --> pdb=" O TYR R 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS R 239 " --> pdb=" O THR R 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR R 83 " --> pdb=" O LYS R 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL R 196 " --> pdb=" O THR R 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN R 199 " --> pdb=" O GLN R 212 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL R 60 " --> pdb=" O ILE R 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE R 220 " --> pdb=" O VAL R 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN R 103 " --> pdb=" O THR R 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR R 163 " --> pdb=" O ASN R 103 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N MET R 161 " --> pdb=" O GLY R 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE R 159 " --> pdb=" O GLY R 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU R 111 " --> pdb=" O ARG R 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG R 155 " --> pdb=" O LEU R 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR R 113 " --> pdb=" O VAL R 153 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N VAL R 153 " --> pdb=" O TYR R 113 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'S' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE S 238 " --> pdb=" O GLN S 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN S 43 " --> pdb=" O LEU S 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR S 234 " --> pdb=" O LEU S 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA S 87 " --> pdb=" O ARG S 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS S 85 " --> pdb=" O TYR S 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS S 239 " --> pdb=" O THR S 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR S 83 " --> pdb=" O LYS S 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE S 185 " --> pdb=" O PHE S 92 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE S 228 " --> pdb=" O VAL S 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA S 87 " --> pdb=" O ARG S 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS S 85 " --> pdb=" O TYR S 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS S 239 " --> pdb=" O THR S 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR S 83 " --> pdb=" O LYS S 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL S 196 " --> pdb=" O THR S 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN S 199 " --> pdb=" O GLN S 212 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL S 60 " --> pdb=" O ILE S 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE S 220 " --> pdb=" O VAL S 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN S 103 " --> pdb=" O THR S 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR S 163 " --> pdb=" O ASN S 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET S 161 " --> pdb=" O GLY S 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE S 159 " --> pdb=" O GLY S 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU S 111 " --> pdb=" O ARG S 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG S 155 " --> pdb=" O LEU S 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR S 113 " --> pdb=" O VAL S 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL S 153 " --> pdb=" O TYR S 113 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'T' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE T 238 " --> pdb=" O GLN T 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN T 43 " --> pdb=" O LEU T 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR T 234 " --> pdb=" O LEU T 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA T 87 " --> pdb=" O ARG T 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS T 85 " --> pdb=" O TYR T 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS T 239 " --> pdb=" O THR T 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR T 83 " --> pdb=" O LYS T 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE T 185 " --> pdb=" O PHE T 92 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'T' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE T 228 " --> pdb=" O VAL T 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA T 87 " --> pdb=" O ARG T 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS T 85 " --> pdb=" O TYR T 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS T 239 " --> pdb=" O THR T 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR T 83 " --> pdb=" O LYS T 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL T 196 " --> pdb=" O THR T 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN T 199 " --> pdb=" O GLN T 212 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'T' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL T 60 " --> pdb=" O ILE T 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE T 220 " --> pdb=" O VAL T 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN T 103 " --> pdb=" O THR T 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR T 163 " --> pdb=" O ASN T 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET T 161 " --> pdb=" O GLY T 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE T 159 " --> pdb=" O GLY T 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU T 111 " --> pdb=" O ARG T 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG T 155 " --> pdb=" O LEU T 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR T 113 " --> pdb=" O VAL T 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL T 153 " --> pdb=" O TYR T 113 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'U' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE U 238 " --> pdb=" O GLN U 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN U 43 " --> pdb=" O LEU U 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR U 234 " --> pdb=" O LEU U 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA U 87 " --> pdb=" O ARG U 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS U 85 " --> pdb=" O TYR U 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS U 239 " --> pdb=" O THR U 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR U 83 " --> pdb=" O LYS U 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE U 185 " --> pdb=" O PHE U 92 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE U 228 " --> pdb=" O VAL U 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA U 87 " --> pdb=" O ARG U 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS U 85 " --> pdb=" O TYR U 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS U 239 " --> pdb=" O THR U 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR U 83 " --> pdb=" O LYS U 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL U 196 " --> pdb=" O THR U 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN U 199 " --> pdb=" O GLN U 212 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL U 60 " --> pdb=" O ILE U 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE U 220 " --> pdb=" O VAL U 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN U 103 " --> pdb=" O THR U 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR U 163 " --> pdb=" O ASN U 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET U 161 " --> pdb=" O GLY U 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE U 159 " --> pdb=" O GLY U 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU U 111 " --> pdb=" O ARG U 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG U 155 " --> pdb=" O LEU U 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR U 113 " --> pdb=" O VAL U 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL U 153 " --> pdb=" O TYR U 113 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'V' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE V 238 " --> pdb=" O GLN V 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN V 43 " --> pdb=" O LEU V 236 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR V 234 " --> pdb=" O LEU V 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA V 87 " --> pdb=" O ARG V 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS V 85 " --> pdb=" O TYR V 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS V 239 " --> pdb=" O THR V 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR V 83 " --> pdb=" O LYS V 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE V 185 " --> pdb=" O PHE V 92 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE V 228 " --> pdb=" O VAL V 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA V 87 " --> pdb=" O ARG V 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS V 85 " --> pdb=" O TYR V 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS V 239 " --> pdb=" O THR V 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR V 83 " --> pdb=" O LYS V 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL V 196 " --> pdb=" O THR V 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN V 199 " --> pdb=" O GLN V 212 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL V 60 " --> pdb=" O ILE V 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE V 220 " --> pdb=" O VAL V 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN V 103 " --> pdb=" O THR V 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR V 163 " --> pdb=" O ASN V 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET V 161 " --> pdb=" O GLY V 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE V 159 " --> pdb=" O GLY V 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU V 111 " --> pdb=" O ARG V 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG V 155 " --> pdb=" O LEU V 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR V 113 " --> pdb=" O VAL V 153 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL V 153 " --> pdb=" O TYR V 113 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'W' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE W 238 " --> pdb=" O GLN W 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN W 43 " --> pdb=" O LEU W 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR W 234 " --> pdb=" O LEU W 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA W 87 " --> pdb=" O ARG W 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS W 85 " --> pdb=" O TYR W 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS W 239 " --> pdb=" O THR W 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR W 83 " --> pdb=" O LYS W 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE W 185 " --> pdb=" O PHE W 92 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'W' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE W 228 " --> pdb=" O VAL W 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA W 87 " --> pdb=" O ARG W 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS W 85 " --> pdb=" O TYR W 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS W 239 " --> pdb=" O THR W 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR W 83 " --> pdb=" O LYS W 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL W 196 " --> pdb=" O THR W 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN W 199 " --> pdb=" O GLN W 212 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL W 60 " --> pdb=" O ILE W 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE W 220 " --> pdb=" O VAL W 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN W 103 " --> pdb=" O THR W 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR W 163 " --> pdb=" O ASN W 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET W 161 " --> pdb=" O GLY W 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE W 159 " --> pdb=" O GLY W 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU W 111 " --> pdb=" O ARG W 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG W 155 " --> pdb=" O LEU W 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR W 113 " --> pdb=" O VAL W 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL W 153 " --> pdb=" O TYR W 113 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'X' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE X 238 " --> pdb=" O GLN X 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN X 43 " --> pdb=" O LEU X 236 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR X 234 " --> pdb=" O LEU X 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA X 87 " --> pdb=" O ARG X 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS X 85 " --> pdb=" O TYR X 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS X 239 " --> pdb=" O THR X 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR X 83 " --> pdb=" O LYS X 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE X 185 " --> pdb=" O PHE X 92 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE X 228 " --> pdb=" O VAL X 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA X 87 " --> pdb=" O ARG X 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS X 85 " --> pdb=" O TYR X 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS X 239 " --> pdb=" O THR X 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR X 83 " --> pdb=" O LYS X 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL X 196 " --> pdb=" O THR X 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN X 199 " --> pdb=" O GLN X 212 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 60 through 63 removed outlier: 3.635A pdb=" N VAL X 60 " --> pdb=" O ILE X 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE X 220 " --> pdb=" O VAL X 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN X 103 " --> pdb=" O THR X 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR X 163 " --> pdb=" O ASN X 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET X 161 " --> pdb=" O GLY X 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE X 159 " --> pdb=" O GLY X 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU X 111 " --> pdb=" O ARG X 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG X 155 " --> pdb=" O LEU X 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR X 113 " --> pdb=" O VAL X 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL X 153 " --> pdb=" O TYR X 113 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'Y' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE Y 238 " --> pdb=" O GLN Y 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN Y 43 " --> pdb=" O LEU Y 236 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR Y 234 " --> pdb=" O LEU Y 45 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA Y 87 " --> pdb=" O ARG Y 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS Y 85 " --> pdb=" O TYR Y 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS Y 239 " --> pdb=" O THR Y 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR Y 83 " --> pdb=" O LYS Y 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE Y 185 " --> pdb=" O PHE Y 92 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Y' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE Y 228 " --> pdb=" O VAL Y 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA Y 87 " --> pdb=" O ARG Y 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS Y 85 " --> pdb=" O TYR Y 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS Y 239 " --> pdb=" O THR Y 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR Y 83 " --> pdb=" O LYS Y 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL Y 196 " --> pdb=" O THR Y 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN Y 199 " --> pdb=" O GLN Y 212 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Y' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL Y 60 " --> pdb=" O ILE Y 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE Y 220 " --> pdb=" O VAL Y 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN Y 103 " --> pdb=" O THR Y 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR Y 163 " --> pdb=" O ASN Y 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET Y 161 " --> pdb=" O GLY Y 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE Y 159 " --> pdb=" O GLY Y 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU Y 111 " --> pdb=" O ARG Y 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG Y 155 " --> pdb=" O LEU Y 111 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N TYR Y 113 " --> pdb=" O VAL Y 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL Y 153 " --> pdb=" O TYR Y 113 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'Z' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE Z 238 " --> pdb=" O GLN Z 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN Z 43 " --> pdb=" O LEU Z 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR Z 234 " --> pdb=" O LEU Z 45 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA Z 87 " --> pdb=" O ARG Z 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS Z 85 " --> pdb=" O TYR Z 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS Z 239 " --> pdb=" O THR Z 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR Z 83 " --> pdb=" O LYS Z 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE Z 185 " --> pdb=" O PHE Z 92 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'Z' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE Z 228 " --> pdb=" O VAL Z 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA Z 87 " --> pdb=" O ARG Z 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS Z 85 " --> pdb=" O TYR Z 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS Z 239 " --> pdb=" O THR Z 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR Z 83 " --> pdb=" O LYS Z 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL Z 196 " --> pdb=" O THR Z 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN Z 199 " --> pdb=" O GLN Z 212 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'Z' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL Z 60 " --> pdb=" O ILE Z 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE Z 220 " --> pdb=" O VAL Z 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN Z 103 " --> pdb=" O THR Z 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR Z 163 " --> pdb=" O ASN Z 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET Z 161 " --> pdb=" O GLY Z 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE Z 159 " --> pdb=" O GLY Z 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU Z 111 " --> pdb=" O ARG Z 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG Z 155 " --> pdb=" O LEU Z 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR Z 113 " --> pdb=" O VAL Z 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL Z 153 " --> pdb=" O TYR Z 113 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'a' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE a 238 " --> pdb=" O GLN a 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN a 43 " --> pdb=" O LEU a 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR a 234 " --> pdb=" O LEU a 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA a 87 " --> pdb=" O ARG a 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS a 85 " --> pdb=" O TYR a 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS a 239 " --> pdb=" O THR a 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR a 83 " --> pdb=" O LYS a 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE a 185 " --> pdb=" O PHE a 92 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'a' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE a 228 " --> pdb=" O VAL a 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA a 87 " --> pdb=" O ARG a 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS a 85 " --> pdb=" O TYR a 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS a 239 " --> pdb=" O THR a 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR a 83 " --> pdb=" O LYS a 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL a 196 " --> pdb=" O THR a 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN a 199 " --> pdb=" O GLN a 212 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'a' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL a 60 " --> pdb=" O ILE a 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE a 220 " --> pdb=" O VAL a 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN a 103 " --> pdb=" O THR a 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR a 163 " --> pdb=" O ASN a 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET a 161 " --> pdb=" O GLY a 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE a 159 " --> pdb=" O GLY a 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU a 111 " --> pdb=" O ARG a 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG a 155 " --> pdb=" O LEU a 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR a 113 " --> pdb=" O VAL a 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL a 153 " --> pdb=" O TYR a 113 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'b' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE b 238 " --> pdb=" O GLN b 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN b 43 " --> pdb=" O LEU b 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR b 234 " --> pdb=" O LEU b 45 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA b 87 " --> pdb=" O ARG b 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS b 85 " --> pdb=" O TYR b 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS b 239 " --> pdb=" O THR b 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR b 83 " --> pdb=" O LYS b 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE b 185 " --> pdb=" O PHE b 92 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'b' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE b 228 " --> pdb=" O VAL b 55 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA b 87 " --> pdb=" O ARG b 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS b 85 " --> pdb=" O TYR b 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS b 239 " --> pdb=" O THR b 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR b 83 " --> pdb=" O LYS b 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL b 196 " --> pdb=" O THR b 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN b 199 " --> pdb=" O GLN b 212 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'b' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL b 60 " --> pdb=" O ILE b 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE b 220 " --> pdb=" O VAL b 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN b 103 " --> pdb=" O THR b 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR b 163 " --> pdb=" O ASN b 103 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N MET b 161 " --> pdb=" O GLY b 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE b 159 " --> pdb=" O GLY b 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU b 111 " --> pdb=" O ARG b 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG b 155 " --> pdb=" O LEU b 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR b 113 " --> pdb=" O VAL b 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL b 153 " --> pdb=" O TYR b 113 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'c' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE c 238 " --> pdb=" O GLN c 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN c 43 " --> pdb=" O LEU c 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR c 234 " --> pdb=" O LEU c 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA c 87 " --> pdb=" O ARG c 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS c 85 " --> pdb=" O TYR c 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS c 239 " --> pdb=" O THR c 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR c 83 " --> pdb=" O LYS c 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE c 185 " --> pdb=" O PHE c 92 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'c' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE c 228 " --> pdb=" O VAL c 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA c 87 " --> pdb=" O ARG c 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS c 85 " --> pdb=" O TYR c 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS c 239 " --> pdb=" O THR c 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR c 83 " --> pdb=" O LYS c 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL c 196 " --> pdb=" O THR c 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN c 199 " --> pdb=" O GLN c 212 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'c' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL c 60 " --> pdb=" O ILE c 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE c 220 " --> pdb=" O VAL c 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN c 103 " --> pdb=" O THR c 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR c 163 " --> pdb=" O ASN c 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET c 161 " --> pdb=" O GLY c 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE c 159 " --> pdb=" O GLY c 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU c 111 " --> pdb=" O ARG c 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG c 155 " --> pdb=" O LEU c 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR c 113 " --> pdb=" O VAL c 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL c 153 " --> pdb=" O TYR c 113 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'd' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE d 238 " --> pdb=" O GLN d 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN d 43 " --> pdb=" O LEU d 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR d 234 " --> pdb=" O LEU d 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA d 87 " --> pdb=" O ARG d 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS d 85 " --> pdb=" O TYR d 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS d 239 " --> pdb=" O THR d 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR d 83 " --> pdb=" O LYS d 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE d 185 " --> pdb=" O PHE d 92 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'd' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE d 228 " --> pdb=" O VAL d 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA d 87 " --> pdb=" O ARG d 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS d 85 " --> pdb=" O TYR d 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS d 239 " --> pdb=" O THR d 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR d 83 " --> pdb=" O LYS d 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL d 196 " --> pdb=" O THR d 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN d 199 " --> pdb=" O GLN d 212 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'd' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL d 60 " --> pdb=" O ILE d 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE d 220 " --> pdb=" O VAL d 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN d 103 " --> pdb=" O THR d 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR d 163 " --> pdb=" O ASN d 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET d 161 " --> pdb=" O GLY d 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE d 159 " --> pdb=" O GLY d 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU d 111 " --> pdb=" O ARG d 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG d 155 " --> pdb=" O LEU d 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR d 113 " --> pdb=" O VAL d 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL d 153 " --> pdb=" O TYR d 113 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'e' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE e 238 " --> pdb=" O GLN e 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN e 43 " --> pdb=" O LEU e 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR e 234 " --> pdb=" O LEU e 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA e 87 " --> pdb=" O ARG e 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS e 85 " --> pdb=" O TYR e 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS e 239 " --> pdb=" O THR e 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR e 83 " --> pdb=" O LYS e 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE e 185 " --> pdb=" O PHE e 92 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'e' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE e 228 " --> pdb=" O VAL e 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA e 87 " --> pdb=" O ARG e 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS e 85 " --> pdb=" O TYR e 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS e 239 " --> pdb=" O THR e 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR e 83 " --> pdb=" O LYS e 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL e 196 " --> pdb=" O THR e 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN e 199 " --> pdb=" O GLN e 212 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'e' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL e 60 " --> pdb=" O ILE e 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE e 220 " --> pdb=" O VAL e 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN e 103 " --> pdb=" O THR e 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR e 163 " --> pdb=" O ASN e 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET e 161 " --> pdb=" O GLY e 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE e 159 " --> pdb=" O GLY e 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU e 111 " --> pdb=" O ARG e 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG e 155 " --> pdb=" O LEU e 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR e 113 " --> pdb=" O VAL e 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL e 153 " --> pdb=" O TYR e 113 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'f' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE f 238 " --> pdb=" O GLN f 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN f 43 " --> pdb=" O LEU f 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR f 234 " --> pdb=" O LEU f 45 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA f 87 " --> pdb=" O ARG f 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS f 85 " --> pdb=" O TYR f 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS f 239 " --> pdb=" O THR f 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR f 83 " --> pdb=" O LYS f 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE f 185 " --> pdb=" O PHE f 92 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'f' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE f 228 " --> pdb=" O VAL f 55 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA f 87 " --> pdb=" O ARG f 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS f 85 " --> pdb=" O TYR f 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS f 239 " --> pdb=" O THR f 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR f 83 " --> pdb=" O LYS f 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL f 196 " --> pdb=" O THR f 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN f 199 " --> pdb=" O GLN f 212 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'f' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL f 60 " --> pdb=" O ILE f 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE f 220 " --> pdb=" O VAL f 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN f 103 " --> pdb=" O THR f 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR f 163 " --> pdb=" O ASN f 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET f 161 " --> pdb=" O GLY f 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE f 159 " --> pdb=" O GLY f 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU f 111 " --> pdb=" O ARG f 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG f 155 " --> pdb=" O LEU f 111 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N TYR f 113 " --> pdb=" O VAL f 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL f 153 " --> pdb=" O TYR f 113 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'g' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE g 238 " --> pdb=" O GLN g 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN g 43 " --> pdb=" O LEU g 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR g 234 " --> pdb=" O LEU g 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA g 87 " --> pdb=" O ARG g 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS g 85 " --> pdb=" O TYR g 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS g 239 " --> pdb=" O THR g 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR g 83 " --> pdb=" O LYS g 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE g 185 " --> pdb=" O PHE g 92 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'g' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE g 228 " --> pdb=" O VAL g 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA g 87 " --> pdb=" O ARG g 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS g 85 " --> pdb=" O TYR g 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS g 239 " --> pdb=" O THR g 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR g 83 " --> pdb=" O LYS g 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL g 196 " --> pdb=" O THR g 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN g 199 " --> pdb=" O GLN g 212 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'g' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL g 60 " --> pdb=" O ILE g 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE g 220 " --> pdb=" O VAL g 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN g 103 " --> pdb=" O THR g 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR g 163 " --> pdb=" O ASN g 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET g 161 " --> pdb=" O GLY g 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE g 159 " --> pdb=" O GLY g 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU g 111 " --> pdb=" O ARG g 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG g 155 " --> pdb=" O LEU g 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR g 113 " --> pdb=" O VAL g 153 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL g 153 " --> pdb=" O TYR g 113 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'h' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE h 238 " --> pdb=" O GLN h 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN h 43 " --> pdb=" O LEU h 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR h 234 " --> pdb=" O LEU h 45 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA h 87 " --> pdb=" O ARG h 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS h 85 " --> pdb=" O TYR h 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS h 239 " --> pdb=" O THR h 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR h 83 " --> pdb=" O LYS h 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE h 185 " --> pdb=" O PHE h 92 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'h' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE h 228 " --> pdb=" O VAL h 55 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA h 87 " --> pdb=" O ARG h 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS h 85 " --> pdb=" O TYR h 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS h 239 " --> pdb=" O THR h 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR h 83 " --> pdb=" O LYS h 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL h 196 " --> pdb=" O THR h 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN h 199 " --> pdb=" O GLN h 212 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'h' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL h 60 " --> pdb=" O ILE h 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE h 220 " --> pdb=" O VAL h 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN h 103 " --> pdb=" O THR h 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR h 163 " --> pdb=" O ASN h 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET h 161 " --> pdb=" O GLY h 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE h 159 " --> pdb=" O GLY h 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU h 111 " --> pdb=" O ARG h 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG h 155 " --> pdb=" O LEU h 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR h 113 " --> pdb=" O VAL h 153 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL h 153 " --> pdb=" O TYR h 113 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'i' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE i 238 " --> pdb=" O GLN i 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN i 43 " --> pdb=" O LEU i 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR i 234 " --> pdb=" O LEU i 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA i 87 " --> pdb=" O ARG i 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS i 85 " --> pdb=" O TYR i 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS i 239 " --> pdb=" O THR i 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR i 83 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE i 185 " --> pdb=" O PHE i 92 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'i' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE i 228 " --> pdb=" O VAL i 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA i 87 " --> pdb=" O ARG i 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS i 85 " --> pdb=" O TYR i 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS i 239 " --> pdb=" O THR i 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR i 83 " --> pdb=" O LYS i 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL i 196 " --> pdb=" O THR i 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN i 199 " --> pdb=" O GLN i 212 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'i' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL i 60 " --> pdb=" O ILE i 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE i 220 " --> pdb=" O VAL i 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN i 103 " --> pdb=" O THR i 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR i 163 " --> pdb=" O ASN i 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET i 161 " --> pdb=" O GLY i 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE i 159 " --> pdb=" O GLY i 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU i 111 " --> pdb=" O ARG i 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG i 155 " --> pdb=" O LEU i 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR i 113 " --> pdb=" O VAL i 153 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL i 153 " --> pdb=" O TYR i 113 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'j' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE j 238 " --> pdb=" O GLN j 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN j 43 " --> pdb=" O LEU j 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR j 234 " --> pdb=" O LEU j 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA j 87 " --> pdb=" O ARG j 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS j 85 " --> pdb=" O TYR j 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS j 239 " --> pdb=" O THR j 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR j 83 " --> pdb=" O LYS j 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE j 185 " --> pdb=" O PHE j 92 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'j' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE j 228 " --> pdb=" O VAL j 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA j 87 " --> pdb=" O ARG j 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS j 85 " --> pdb=" O TYR j 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS j 239 " --> pdb=" O THR j 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR j 83 " --> pdb=" O LYS j 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL j 196 " --> pdb=" O THR j 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN j 199 " --> pdb=" O GLN j 212 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'j' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL j 60 " --> pdb=" O ILE j 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE j 220 " --> pdb=" O VAL j 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN j 103 " --> pdb=" O THR j 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR j 163 " --> pdb=" O ASN j 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET j 161 " --> pdb=" O GLY j 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE j 159 " --> pdb=" O GLY j 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU j 111 " --> pdb=" O ARG j 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG j 155 " --> pdb=" O LEU j 111 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N TYR j 113 " --> pdb=" O VAL j 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL j 153 " --> pdb=" O TYR j 113 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'k' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE k 238 " --> pdb=" O GLN k 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN k 43 " --> pdb=" O LEU k 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR k 234 " --> pdb=" O LEU k 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA k 87 " --> pdb=" O ARG k 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS k 85 " --> pdb=" O TYR k 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS k 239 " --> pdb=" O THR k 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR k 83 " --> pdb=" O LYS k 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE k 185 " --> pdb=" O PHE k 92 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'k' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE k 228 " --> pdb=" O VAL k 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA k 87 " --> pdb=" O ARG k 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS k 85 " --> pdb=" O TYR k 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS k 239 " --> pdb=" O THR k 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR k 83 " --> pdb=" O LYS k 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL k 196 " --> pdb=" O THR k 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN k 199 " --> pdb=" O GLN k 212 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'k' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL k 60 " --> pdb=" O ILE k 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE k 220 " --> pdb=" O VAL k 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN k 103 " --> pdb=" O THR k 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR k 163 " --> pdb=" O ASN k 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET k 161 " --> pdb=" O GLY k 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE k 159 " --> pdb=" O GLY k 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU k 111 " --> pdb=" O ARG k 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG k 155 " --> pdb=" O LEU k 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR k 113 " --> pdb=" O VAL k 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL k 153 " --> pdb=" O TYR k 113 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'l' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE l 238 " --> pdb=" O GLN l 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN l 43 " --> pdb=" O LEU l 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR l 234 " --> pdb=" O LEU l 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA l 87 " --> pdb=" O ARG l 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS l 85 " --> pdb=" O TYR l 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS l 239 " --> pdb=" O THR l 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR l 83 " --> pdb=" O LYS l 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE l 185 " --> pdb=" O PHE l 92 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'l' and resid 54 through 55 removed outlier: 4.066A pdb=" N PHE l 228 " --> pdb=" O VAL l 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA l 87 " --> pdb=" O ARG l 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS l 85 " --> pdb=" O TYR l 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS l 239 " --> pdb=" O THR l 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR l 83 " --> pdb=" O LYS l 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL l 196 " --> pdb=" O THR l 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN l 199 " --> pdb=" O GLN l 212 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'l' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL l 60 " --> pdb=" O ILE l 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE l 220 " --> pdb=" O VAL l 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN l 103 " --> pdb=" O THR l 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR l 163 " --> pdb=" O ASN l 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET l 161 " --> pdb=" O GLY l 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE l 159 " --> pdb=" O GLY l 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU l 111 " --> pdb=" O ARG l 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG l 155 " --> pdb=" O LEU l 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR l 113 " --> pdb=" O VAL l 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL l 153 " --> pdb=" O TYR l 113 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'm' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE m 238 " --> pdb=" O GLN m 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN m 43 " --> pdb=" O LEU m 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR m 234 " --> pdb=" O LEU m 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA m 87 " --> pdb=" O ARG m 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS m 85 " --> pdb=" O TYR m 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS m 239 " --> pdb=" O THR m 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR m 83 " --> pdb=" O LYS m 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE m 185 " --> pdb=" O PHE m 92 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'm' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE m 228 " --> pdb=" O VAL m 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA m 87 " --> pdb=" O ARG m 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS m 85 " --> pdb=" O TYR m 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS m 239 " --> pdb=" O THR m 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR m 83 " --> pdb=" O LYS m 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL m 196 " --> pdb=" O THR m 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN m 199 " --> pdb=" O GLN m 212 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'm' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL m 60 " --> pdb=" O ILE m 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE m 220 " --> pdb=" O VAL m 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN m 103 " --> pdb=" O THR m 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR m 163 " --> pdb=" O ASN m 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET m 161 " --> pdb=" O GLY m 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE m 159 " --> pdb=" O GLY m 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU m 111 " --> pdb=" O ARG m 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG m 155 " --> pdb=" O LEU m 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR m 113 " --> pdb=" O VAL m 153 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N VAL m 153 " --> pdb=" O TYR m 113 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'n' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE n 238 " --> pdb=" O GLN n 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN n 43 " --> pdb=" O LEU n 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR n 234 " --> pdb=" O LEU n 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA n 87 " --> pdb=" O ARG n 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS n 85 " --> pdb=" O TYR n 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS n 239 " --> pdb=" O THR n 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR n 83 " --> pdb=" O LYS n 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE n 185 " --> pdb=" O PHE n 92 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'n' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE n 228 " --> pdb=" O VAL n 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA n 87 " --> pdb=" O ARG n 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS n 85 " --> pdb=" O TYR n 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS n 239 " --> pdb=" O THR n 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR n 83 " --> pdb=" O LYS n 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL n 196 " --> pdb=" O THR n 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN n 199 " --> pdb=" O GLN n 212 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'n' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL n 60 " --> pdb=" O ILE n 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE n 220 " --> pdb=" O VAL n 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN n 103 " --> pdb=" O THR n 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR n 163 " --> pdb=" O ASN n 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET n 161 " --> pdb=" O GLY n 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE n 159 " --> pdb=" O GLY n 107 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU n 111 " --> pdb=" O ARG n 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG n 155 " --> pdb=" O LEU n 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR n 113 " --> pdb=" O VAL n 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL n 153 " --> pdb=" O TYR n 113 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'o' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE o 238 " --> pdb=" O GLN o 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN o 43 " --> pdb=" O LEU o 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR o 234 " --> pdb=" O LEU o 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA o 87 " --> pdb=" O ARG o 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS o 85 " --> pdb=" O TYR o 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS o 239 " --> pdb=" O THR o 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR o 83 " --> pdb=" O LYS o 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE o 185 " --> pdb=" O PHE o 92 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'o' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE o 228 " --> pdb=" O VAL o 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA o 87 " --> pdb=" O ARG o 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS o 85 " --> pdb=" O TYR o 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS o 239 " --> pdb=" O THR o 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR o 83 " --> pdb=" O LYS o 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL o 196 " --> pdb=" O THR o 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN o 199 " --> pdb=" O GLN o 212 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'o' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL o 60 " --> pdb=" O ILE o 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE o 220 " --> pdb=" O VAL o 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN o 103 " --> pdb=" O THR o 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR o 163 " --> pdb=" O ASN o 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET o 161 " --> pdb=" O GLY o 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE o 159 " --> pdb=" O GLY o 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU o 111 " --> pdb=" O ARG o 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG o 155 " --> pdb=" O LEU o 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR o 113 " --> pdb=" O VAL o 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL o 153 " --> pdb=" O TYR o 113 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'p' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE p 238 " --> pdb=" O GLN p 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN p 43 " --> pdb=" O LEU p 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR p 234 " --> pdb=" O LEU p 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA p 87 " --> pdb=" O ARG p 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS p 85 " --> pdb=" O TYR p 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS p 239 " --> pdb=" O THR p 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR p 83 " --> pdb=" O LYS p 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE p 185 " --> pdb=" O PHE p 92 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'p' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE p 228 " --> pdb=" O VAL p 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA p 87 " --> pdb=" O ARG p 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS p 85 " --> pdb=" O TYR p 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS p 239 " --> pdb=" O THR p 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR p 83 " --> pdb=" O LYS p 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL p 196 " --> pdb=" O THR p 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN p 199 " --> pdb=" O GLN p 212 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'p' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL p 60 " --> pdb=" O ILE p 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE p 220 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN p 103 " --> pdb=" O THR p 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR p 163 " --> pdb=" O ASN p 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET p 161 " --> pdb=" O GLY p 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE p 159 " --> pdb=" O GLY p 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU p 111 " --> pdb=" O ARG p 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG p 155 " --> pdb=" O LEU p 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR p 113 " --> pdb=" O VAL p 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL p 153 " --> pdb=" O TYR p 113 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'q' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE q 238 " --> pdb=" O GLN q 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN q 43 " --> pdb=" O LEU q 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR q 234 " --> pdb=" O LEU q 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA q 87 " --> pdb=" O ARG q 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS q 85 " --> pdb=" O TYR q 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS q 239 " --> pdb=" O THR q 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR q 83 " --> pdb=" O LYS q 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE q 185 " --> pdb=" O PHE q 92 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'q' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE q 228 " --> pdb=" O VAL q 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA q 87 " --> pdb=" O ARG q 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS q 85 " --> pdb=" O TYR q 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS q 239 " --> pdb=" O THR q 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR q 83 " --> pdb=" O LYS q 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL q 196 " --> pdb=" O THR q 83 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N GLN q 199 " --> pdb=" O GLN q 212 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'q' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL q 60 " --> pdb=" O ILE q 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE q 220 " --> pdb=" O VAL q 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN q 103 " --> pdb=" O THR q 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR q 163 " --> pdb=" O ASN q 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET q 161 " --> pdb=" O GLY q 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE q 159 " --> pdb=" O GLY q 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU q 111 " --> pdb=" O ARG q 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG q 155 " --> pdb=" O LEU q 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR q 113 " --> pdb=" O VAL q 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL q 153 " --> pdb=" O TYR q 113 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'r' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE r 238 " --> pdb=" O GLN r 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN r 43 " --> pdb=" O LEU r 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR r 234 " --> pdb=" O LEU r 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA r 87 " --> pdb=" O ARG r 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS r 85 " --> pdb=" O TYR r 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS r 239 " --> pdb=" O THR r 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR r 83 " --> pdb=" O LYS r 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE r 185 " --> pdb=" O PHE r 92 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'r' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE r 228 " --> pdb=" O VAL r 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA r 87 " --> pdb=" O ARG r 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS r 85 " --> pdb=" O TYR r 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS r 239 " --> pdb=" O THR r 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR r 83 " --> pdb=" O LYS r 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL r 196 " --> pdb=" O THR r 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN r 199 " --> pdb=" O GLN r 212 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'r' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL r 60 " --> pdb=" O ILE r 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE r 220 " --> pdb=" O VAL r 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN r 103 " --> pdb=" O THR r 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR r 163 " --> pdb=" O ASN r 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET r 161 " --> pdb=" O GLY r 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE r 159 " --> pdb=" O GLY r 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU r 111 " --> pdb=" O ARG r 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG r 155 " --> pdb=" O LEU r 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR r 113 " --> pdb=" O VAL r 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL r 153 " --> pdb=" O TYR r 113 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 's' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE s 238 " --> pdb=" O GLN s 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN s 43 " --> pdb=" O LEU s 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR s 234 " --> pdb=" O LEU s 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA s 87 " --> pdb=" O ARG s 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS s 85 " --> pdb=" O TYR s 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS s 239 " --> pdb=" O THR s 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR s 83 " --> pdb=" O LYS s 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE s 185 " --> pdb=" O PHE s 92 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 's' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE s 228 " --> pdb=" O VAL s 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA s 87 " --> pdb=" O ARG s 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS s 85 " --> pdb=" O TYR s 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS s 239 " --> pdb=" O THR s 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR s 83 " --> pdb=" O LYS s 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL s 196 " --> pdb=" O THR s 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN s 199 " --> pdb=" O GLN s 212 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 's' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL s 60 " --> pdb=" O ILE s 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE s 220 " --> pdb=" O VAL s 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN s 103 " --> pdb=" O THR s 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR s 163 " --> pdb=" O ASN s 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET s 161 " --> pdb=" O GLY s 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE s 159 " --> pdb=" O GLY s 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU s 111 " --> pdb=" O ARG s 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG s 155 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR s 113 " --> pdb=" O VAL s 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL s 153 " --> pdb=" O TYR s 113 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 't' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE t 238 " --> pdb=" O GLN t 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN t 43 " --> pdb=" O LEU t 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR t 234 " --> pdb=" O LEU t 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA t 87 " --> pdb=" O ARG t 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS t 85 " --> pdb=" O TYR t 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS t 239 " --> pdb=" O THR t 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR t 83 " --> pdb=" O LYS t 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE t 185 " --> pdb=" O PHE t 92 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 't' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE t 228 " --> pdb=" O VAL t 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA t 87 " --> pdb=" O ARG t 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS t 85 " --> pdb=" O TYR t 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS t 239 " --> pdb=" O THR t 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR t 83 " --> pdb=" O LYS t 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL t 196 " --> pdb=" O THR t 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN t 199 " --> pdb=" O GLN t 212 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 't' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL t 60 " --> pdb=" O ILE t 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE t 220 " --> pdb=" O VAL t 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN t 103 " --> pdb=" O THR t 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR t 163 " --> pdb=" O ASN t 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET t 161 " --> pdb=" O GLY t 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE t 159 " --> pdb=" O GLY t 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU t 111 " --> pdb=" O ARG t 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG t 155 " --> pdb=" O LEU t 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR t 113 " --> pdb=" O VAL t 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL t 153 " --> pdb=" O TYR t 113 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'u' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE u 238 " --> pdb=" O GLN u 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN u 43 " --> pdb=" O LEU u 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR u 234 " --> pdb=" O LEU u 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA u 87 " --> pdb=" O ARG u 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS u 85 " --> pdb=" O TYR u 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS u 239 " --> pdb=" O THR u 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR u 83 " --> pdb=" O LYS u 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE u 185 " --> pdb=" O PHE u 92 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'u' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE u 228 " --> pdb=" O VAL u 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA u 87 " --> pdb=" O ARG u 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS u 85 " --> pdb=" O TYR u 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS u 239 " --> pdb=" O THR u 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR u 83 " --> pdb=" O LYS u 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL u 196 " --> pdb=" O THR u 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN u 199 " --> pdb=" O GLN u 212 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'u' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL u 60 " --> pdb=" O ILE u 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE u 220 " --> pdb=" O VAL u 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN u 103 " --> pdb=" O THR u 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR u 163 " --> pdb=" O ASN u 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET u 161 " --> pdb=" O GLY u 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE u 159 " --> pdb=" O GLY u 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU u 111 " --> pdb=" O ARG u 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG u 155 " --> pdb=" O LEU u 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR u 113 " --> pdb=" O VAL u 153 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N VAL u 153 " --> pdb=" O TYR u 113 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'v' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE v 238 " --> pdb=" O GLN v 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN v 43 " --> pdb=" O LEU v 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR v 234 " --> pdb=" O LEU v 45 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA v 87 " --> pdb=" O ARG v 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS v 85 " --> pdb=" O TYR v 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS v 239 " --> pdb=" O THR v 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR v 83 " --> pdb=" O LYS v 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE v 185 " --> pdb=" O PHE v 92 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'v' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE v 228 " --> pdb=" O VAL v 55 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA v 87 " --> pdb=" O ARG v 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS v 85 " --> pdb=" O TYR v 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS v 239 " --> pdb=" O THR v 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR v 83 " --> pdb=" O LYS v 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL v 196 " --> pdb=" O THR v 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN v 199 " --> pdb=" O GLN v 212 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'v' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL v 60 " --> pdb=" O ILE v 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE v 220 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN v 103 " --> pdb=" O THR v 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR v 163 " --> pdb=" O ASN v 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET v 161 " --> pdb=" O GLY v 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE v 159 " --> pdb=" O GLY v 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU v 111 " --> pdb=" O ARG v 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG v 155 " --> pdb=" O LEU v 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR v 113 " --> pdb=" O VAL v 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL v 153 " --> pdb=" O TYR v 113 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'w' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE w 238 " --> pdb=" O GLN w 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN w 43 " --> pdb=" O LEU w 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR w 234 " --> pdb=" O LEU w 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA w 87 " --> pdb=" O ARG w 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS w 85 " --> pdb=" O TYR w 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS w 239 " --> pdb=" O THR w 83 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N THR w 83 " --> pdb=" O LYS w 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE w 185 " --> pdb=" O PHE w 92 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'w' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE w 228 " --> pdb=" O VAL w 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA w 87 " --> pdb=" O ARG w 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS w 85 " --> pdb=" O TYR w 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS w 239 " --> pdb=" O THR w 83 " (cutoff:3.500A) removed outlier: 5.666A pdb=" N THR w 83 " --> pdb=" O LYS w 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL w 196 " --> pdb=" O THR w 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN w 199 " --> pdb=" O GLN w 212 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'w' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL w 60 " --> pdb=" O ILE w 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE w 220 " --> pdb=" O VAL w 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN w 103 " --> pdb=" O THR w 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR w 163 " --> pdb=" O ASN w 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET w 161 " --> pdb=" O GLY w 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE w 159 " --> pdb=" O GLY w 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU w 111 " --> pdb=" O ARG w 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG w 155 " --> pdb=" O LEU w 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR w 113 " --> pdb=" O VAL w 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL w 153 " --> pdb=" O TYR w 113 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'x' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE x 238 " --> pdb=" O GLN x 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN x 43 " --> pdb=" O LEU x 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR x 234 " --> pdb=" O LEU x 45 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA x 87 " --> pdb=" O ARG x 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS x 85 " --> pdb=" O TYR x 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS x 239 " --> pdb=" O THR x 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR x 83 " --> pdb=" O LYS x 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE x 185 " --> pdb=" O PHE x 92 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'x' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE x 228 " --> pdb=" O VAL x 55 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA x 87 " --> pdb=" O ARG x 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS x 85 " --> pdb=" O TYR x 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS x 239 " --> pdb=" O THR x 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR x 83 " --> pdb=" O LYS x 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL x 196 " --> pdb=" O THR x 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN x 199 " --> pdb=" O GLN x 212 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'x' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL x 60 " --> pdb=" O ILE x 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE x 220 " --> pdb=" O VAL x 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN x 103 " --> pdb=" O THR x 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR x 163 " --> pdb=" O ASN x 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET x 161 " --> pdb=" O GLY x 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE x 159 " --> pdb=" O GLY x 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU x 111 " --> pdb=" O ARG x 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG x 155 " --> pdb=" O LEU x 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR x 113 " --> pdb=" O VAL x 153 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N VAL x 153 " --> pdb=" O TYR x 113 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'y' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE y 238 " --> pdb=" O GLN y 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN y 43 " --> pdb=" O LEU y 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR y 234 " --> pdb=" O LEU y 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA y 87 " --> pdb=" O ARG y 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS y 85 " --> pdb=" O TYR y 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS y 239 " --> pdb=" O THR y 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR y 83 " --> pdb=" O LYS y 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE y 185 " --> pdb=" O PHE y 92 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'y' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE y 228 " --> pdb=" O VAL y 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA y 87 " --> pdb=" O ARG y 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS y 85 " --> pdb=" O TYR y 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS y 239 " --> pdb=" O THR y 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR y 83 " --> pdb=" O LYS y 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL y 196 " --> pdb=" O THR y 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN y 199 " --> pdb=" O GLN y 212 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'y' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL y 60 " --> pdb=" O ILE y 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE y 220 " --> pdb=" O VAL y 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN y 103 " --> pdb=" O THR y 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR y 163 " --> pdb=" O ASN y 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET y 161 " --> pdb=" O GLY y 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE y 159 " --> pdb=" O GLY y 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU y 111 " --> pdb=" O ARG y 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG y 155 " --> pdb=" O LEU y 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR y 113 " --> pdb=" O VAL y 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL y 153 " --> pdb=" O TYR y 113 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'z' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE z 238 " --> pdb=" O GLN z 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN z 43 " --> pdb=" O LEU z 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR z 234 " --> pdb=" O LEU z 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA z 87 " --> pdb=" O ARG z 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS z 85 " --> pdb=" O TYR z 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS z 239 " --> pdb=" O THR z 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR z 83 " --> pdb=" O LYS z 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE z 185 " --> pdb=" O PHE z 92 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'z' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE z 228 " --> pdb=" O VAL z 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA z 87 " --> pdb=" O ARG z 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS z 85 " --> pdb=" O TYR z 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS z 239 " --> pdb=" O THR z 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR z 83 " --> pdb=" O LYS z 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL z 196 " --> pdb=" O THR z 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN z 199 " --> pdb=" O GLN z 212 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'z' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL z 60 " --> pdb=" O ILE z 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ILE z 220 " --> pdb=" O VAL z 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN z 103 " --> pdb=" O THR z 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR z 163 " --> pdb=" O ASN z 103 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N MET z 161 " --> pdb=" O GLY z 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE z 159 " --> pdb=" O GLY z 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU z 111 " --> pdb=" O ARG z 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG z 155 " --> pdb=" O LEU z 111 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N TYR z 113 " --> pdb=" O VAL z 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL z 153 " --> pdb=" O TYR z 113 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain '1' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE 1 238 " --> pdb=" O GLN 1 41 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN 1 43 " --> pdb=" O LEU 1 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR 1 234 " --> pdb=" O LEU 1 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 1 87 " --> pdb=" O ARG 1 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 1 85 " --> pdb=" O TYR 1 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 1 239 " --> pdb=" O THR 1 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 1 83 " --> pdb=" O LYS 1 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 1 185 " --> pdb=" O PHE 1 92 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain '1' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE 1 228 " --> pdb=" O VAL 1 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 1 87 " --> pdb=" O ARG 1 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 1 85 " --> pdb=" O TYR 1 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 1 239 " --> pdb=" O THR 1 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 1 83 " --> pdb=" O LYS 1 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL 1 196 " --> pdb=" O THR 1 83 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N GLN 1 199 " --> pdb=" O GLN 1 212 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain '1' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL 1 60 " --> pdb=" O ILE 1 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 1 220 " --> pdb=" O VAL 1 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 1 103 " --> pdb=" O THR 1 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 1 163 " --> pdb=" O ASN 1 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET 1 161 " --> pdb=" O GLY 1 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE 1 159 " --> pdb=" O GLY 1 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU 1 111 " --> pdb=" O ARG 1 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG 1 155 " --> pdb=" O LEU 1 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR 1 113 " --> pdb=" O VAL 1 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 1 153 " --> pdb=" O TYR 1 113 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain '2' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE 2 238 " --> pdb=" O GLN 2 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN 2 43 " --> pdb=" O LEU 2 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR 2 234 " --> pdb=" O LEU 2 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 2 87 " --> pdb=" O ARG 2 235 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LYS 2 85 " --> pdb=" O TYR 2 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 2 239 " --> pdb=" O THR 2 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 2 83 " --> pdb=" O LYS 2 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 2 185 " --> pdb=" O PHE 2 92 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain '2' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE 2 228 " --> pdb=" O VAL 2 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 2 87 " --> pdb=" O ARG 2 235 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N LYS 2 85 " --> pdb=" O TYR 2 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 2 239 " --> pdb=" O THR 2 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 2 83 " --> pdb=" O LYS 2 239 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL 2 196 " --> pdb=" O THR 2 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN 2 199 " --> pdb=" O GLN 2 212 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain '2' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL 2 60 " --> pdb=" O ILE 2 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 2 220 " --> pdb=" O VAL 2 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 2 103 " --> pdb=" O THR 2 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 2 163 " --> pdb=" O ASN 2 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET 2 161 " --> pdb=" O GLY 2 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE 2 159 " --> pdb=" O GLY 2 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU 2 111 " --> pdb=" O ARG 2 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG 2 155 " --> pdb=" O LEU 2 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR 2 113 " --> pdb=" O VAL 2 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 2 153 " --> pdb=" O TYR 2 113 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain '3' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE 3 238 " --> pdb=" O GLN 3 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN 3 43 " --> pdb=" O LEU 3 236 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR 3 234 " --> pdb=" O LEU 3 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 3 87 " --> pdb=" O ARG 3 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 3 85 " --> pdb=" O TYR 3 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 3 239 " --> pdb=" O THR 3 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 3 83 " --> pdb=" O LYS 3 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 3 185 " --> pdb=" O PHE 3 92 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain '3' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE 3 228 " --> pdb=" O VAL 3 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 3 87 " --> pdb=" O ARG 3 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 3 85 " --> pdb=" O TYR 3 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 3 239 " --> pdb=" O THR 3 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 3 83 " --> pdb=" O LYS 3 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 3 196 " --> pdb=" O THR 3 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN 3 199 " --> pdb=" O GLN 3 212 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain '3' and resid 60 through 63 removed outlier: 3.635A pdb=" N VAL 3 60 " --> pdb=" O ILE 3 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ILE 3 220 " --> pdb=" O VAL 3 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 3 103 " --> pdb=" O THR 3 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 3 163 " --> pdb=" O ASN 3 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET 3 161 " --> pdb=" O GLY 3 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE 3 159 " --> pdb=" O GLY 3 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU 3 111 " --> pdb=" O ARG 3 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG 3 155 " --> pdb=" O LEU 3 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR 3 113 " --> pdb=" O VAL 3 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 3 153 " --> pdb=" O TYR 3 113 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain '4' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE 4 238 " --> pdb=" O GLN 4 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN 4 43 " --> pdb=" O LEU 4 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR 4 234 " --> pdb=" O LEU 4 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 4 87 " --> pdb=" O ARG 4 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 4 85 " --> pdb=" O TYR 4 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 4 239 " --> pdb=" O THR 4 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 4 83 " --> pdb=" O LYS 4 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 4 185 " --> pdb=" O PHE 4 92 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain '4' and resid 54 through 55 removed outlier: 4.064A pdb=" N PHE 4 228 " --> pdb=" O VAL 4 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 4 87 " --> pdb=" O ARG 4 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 4 85 " --> pdb=" O TYR 4 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 4 239 " --> pdb=" O THR 4 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 4 83 " --> pdb=" O LYS 4 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 4 196 " --> pdb=" O THR 4 83 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N GLN 4 199 " --> pdb=" O GLN 4 212 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain '4' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL 4 60 " --> pdb=" O ILE 4 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 4 220 " --> pdb=" O VAL 4 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN 4 103 " --> pdb=" O THR 4 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR 4 163 " --> pdb=" O ASN 4 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET 4 161 " --> pdb=" O GLY 4 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE 4 159 " --> pdb=" O GLY 4 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU 4 111 " --> pdb=" O ARG 4 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG 4 155 " --> pdb=" O LEU 4 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR 4 113 " --> pdb=" O VAL 4 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 4 153 " --> pdb=" O TYR 4 113 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain '5' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE 5 238 " --> pdb=" O GLN 5 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN 5 43 " --> pdb=" O LEU 5 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR 5 234 " --> pdb=" O LEU 5 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 5 87 " --> pdb=" O ARG 5 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS 5 85 " --> pdb=" O TYR 5 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 5 239 " --> pdb=" O THR 5 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 5 83 " --> pdb=" O LYS 5 239 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ILE 5 185 " --> pdb=" O PHE 5 92 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain '5' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE 5 228 " --> pdb=" O VAL 5 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 5 87 " --> pdb=" O ARG 5 235 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LYS 5 85 " --> pdb=" O TYR 5 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 5 239 " --> pdb=" O THR 5 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 5 83 " --> pdb=" O LYS 5 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 5 196 " --> pdb=" O THR 5 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN 5 199 " --> pdb=" O GLN 5 212 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain '5' and resid 60 through 63 removed outlier: 3.637A pdb=" N VAL 5 60 " --> pdb=" O ILE 5 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 5 220 " --> pdb=" O VAL 5 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 5 103 " --> pdb=" O THR 5 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR 5 163 " --> pdb=" O ASN 5 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET 5 161 " --> pdb=" O GLY 5 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE 5 159 " --> pdb=" O GLY 5 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU 5 111 " --> pdb=" O ARG 5 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG 5 155 " --> pdb=" O LEU 5 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR 5 113 " --> pdb=" O VAL 5 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 5 153 " --> pdb=" O TYR 5 113 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain '6' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE 6 238 " --> pdb=" O GLN 6 41 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN 6 43 " --> pdb=" O LEU 6 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR 6 234 " --> pdb=" O LEU 6 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 6 87 " --> pdb=" O ARG 6 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 6 85 " --> pdb=" O TYR 6 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 6 239 " --> pdb=" O THR 6 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR 6 83 " --> pdb=" O LYS 6 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 6 185 " --> pdb=" O PHE 6 92 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain '6' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE 6 228 " --> pdb=" O VAL 6 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 6 87 " --> pdb=" O ARG 6 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 6 85 " --> pdb=" O TYR 6 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 6 239 " --> pdb=" O THR 6 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR 6 83 " --> pdb=" O LYS 6 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 6 196 " --> pdb=" O THR 6 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN 6 199 " --> pdb=" O GLN 6 212 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain '6' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL 6 60 " --> pdb=" O ILE 6 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 6 220 " --> pdb=" O VAL 6 60 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN 6 103 " --> pdb=" O THR 6 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR 6 163 " --> pdb=" O ASN 6 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET 6 161 " --> pdb=" O GLY 6 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE 6 159 " --> pdb=" O GLY 6 107 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N LEU 6 111 " --> pdb=" O ARG 6 155 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG 6 155 " --> pdb=" O LEU 6 111 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N TYR 6 113 " --> pdb=" O VAL 6 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 6 153 " --> pdb=" O TYR 6 113 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain '7' and resid 41 through 47 removed outlier: 3.652A pdb=" N PHE 7 238 " --> pdb=" O GLN 7 41 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN 7 43 " --> pdb=" O LEU 7 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR 7 234 " --> pdb=" O LEU 7 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 7 87 " --> pdb=" O ARG 7 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 7 85 " --> pdb=" O TYR 7 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 7 239 " --> pdb=" O THR 7 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR 7 83 " --> pdb=" O LYS 7 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 7 185 " --> pdb=" O PHE 7 92 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain '7' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE 7 228 " --> pdb=" O VAL 7 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 7 87 " --> pdb=" O ARG 7 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 7 85 " --> pdb=" O TYR 7 237 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N LYS 7 239 " --> pdb=" O THR 7 83 " (cutoff:3.500A) removed outlier: 5.668A pdb=" N THR 7 83 " --> pdb=" O LYS 7 239 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL 7 196 " --> pdb=" O THR 7 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN 7 199 " --> pdb=" O GLN 7 212 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain '7' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL 7 60 " --> pdb=" O ILE 7 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 7 220 " --> pdb=" O VAL 7 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 7 103 " --> pdb=" O THR 7 163 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 7 163 " --> pdb=" O ASN 7 103 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N MET 7 161 " --> pdb=" O GLY 7 105 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE 7 159 " --> pdb=" O GLY 7 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU 7 111 " --> pdb=" O ARG 7 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG 7 155 " --> pdb=" O LEU 7 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR 7 113 " --> pdb=" O VAL 7 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 7 153 " --> pdb=" O TYR 7 113 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain '8' and resid 41 through 47 removed outlier: 3.653A pdb=" N PHE 8 238 " --> pdb=" O GLN 8 41 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN 8 43 " --> pdb=" O LEU 8 236 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N THR 8 234 " --> pdb=" O LEU 8 45 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 8 87 " --> pdb=" O ARG 8 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 8 85 " --> pdb=" O TYR 8 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 8 239 " --> pdb=" O THR 8 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 8 83 " --> pdb=" O LYS 8 239 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE 8 185 " --> pdb=" O PHE 8 92 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain '8' and resid 54 through 55 removed outlier: 4.065A pdb=" N PHE 8 228 " --> pdb=" O VAL 8 55 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA 8 87 " --> pdb=" O ARG 8 235 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LYS 8 85 " --> pdb=" O TYR 8 237 " (cutoff:3.500A) removed outlier: 7.060A pdb=" N LYS 8 239 " --> pdb=" O THR 8 83 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N THR 8 83 " --> pdb=" O LYS 8 239 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL 8 196 " --> pdb=" O THR 8 83 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N GLN 8 199 " --> pdb=" O GLN 8 212 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain '8' and resid 60 through 63 removed outlier: 3.636A pdb=" N VAL 8 60 " --> pdb=" O ILE 8 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ILE 8 220 " --> pdb=" O VAL 8 60 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 8 103 " --> pdb=" O THR 8 163 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N THR 8 163 " --> pdb=" O ASN 8 103 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N MET 8 161 " --> pdb=" O GLY 8 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE 8 159 " --> pdb=" O GLY 8 107 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU 8 111 " --> pdb=" O ARG 8 155 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG 8 155 " --> pdb=" O LEU 8 111 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N TYR 8 113 " --> pdb=" O VAL 8 153 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N VAL 8 153 " --> pdb=" O TYR 8 113 " (cutoff:3.500A) 3060 hydrogen bonds defined for protein. 8280 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 60 stacking parallelities Total time for adding SS restraints: 49.26 Time building geometry restraints manager: 33.00 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 29640 1.33 - 1.45: 24635 1.45 - 1.57: 58105 1.57 - 1.69: 1020 1.69 - 1.81: 720 Bond restraints: 114120 Sorted by residual: bond pdb=" CB TRP H 110 " pdb=" CG TRP H 110 " ideal model delta sigma weight residual 1.498 1.441 0.057 3.10e-02 1.04e+03 3.34e+00 bond pdb=" CB TRP B 110 " pdb=" CG TRP B 110 " ideal model delta sigma weight residual 1.498 1.441 0.057 3.10e-02 1.04e+03 3.34e+00 bond pdb=" CB TRP J 110 " pdb=" CG TRP J 110 " ideal model delta sigma weight residual 1.498 1.442 0.056 3.10e-02 1.04e+03 3.30e+00 bond pdb=" CB TRP y 110 " pdb=" CG TRP y 110 " ideal model delta sigma weight residual 1.498 1.442 0.056 3.10e-02 1.04e+03 3.30e+00 bond pdb=" CB TRP e 110 " pdb=" CG TRP e 110 " ideal model delta sigma weight residual 1.498 1.442 0.056 3.10e-02 1.04e+03 3.30e+00 ... (remaining 114115 not shown) Histogram of bond angle deviations from ideal: 99.55 - 106.45: 6173 106.45 - 113.35: 63430 113.35 - 120.24: 39133 120.24 - 127.14: 45774 127.14 - 134.03: 2810 Bond angle restraints: 157320 Sorted by residual: angle pdb=" N GLY k 74 " pdb=" CA GLY k 74 " pdb=" C GLY k 74 " ideal model delta sigma weight residual 114.69 110.87 3.82 1.19e+00 7.06e-01 1.03e+01 angle pdb=" N GLY l 74 " pdb=" CA GLY l 74 " pdb=" C GLY l 74 " ideal model delta sigma weight residual 114.69 110.87 3.82 1.19e+00 7.06e-01 1.03e+01 angle pdb=" N GLY y 74 " pdb=" CA GLY y 74 " pdb=" C GLY y 74 " ideal model delta sigma weight residual 114.69 110.88 3.81 1.19e+00 7.06e-01 1.03e+01 angle pdb=" N GLY Y 74 " pdb=" CA GLY Y 74 " pdb=" C GLY Y 74 " ideal model delta sigma weight residual 114.69 110.88 3.81 1.19e+00 7.06e-01 1.02e+01 angle pdb=" N GLY B 74 " pdb=" CA GLY B 74 " pdb=" C GLY B 74 " ideal model delta sigma weight residual 114.69 110.88 3.81 1.19e+00 7.06e-01 1.02e+01 ... (remaining 157315 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.60: 60276 17.60 - 35.21: 3324 35.21 - 52.81: 1080 52.81 - 70.42: 360 70.42 - 88.02: 420 Dihedral angle restraints: 65460 sinusoidal: 29280 harmonic: 36180 Sorted by residual: dihedral pdb=" CA THR E 204 " pdb=" C THR E 204 " pdb=" N ASP E 205 " pdb=" CA ASP E 205 " ideal model delta harmonic sigma weight residual -180.00 -160.09 -19.91 0 5.00e+00 4.00e-02 1.59e+01 dihedral pdb=" CA THR k 204 " pdb=" C THR k 204 " pdb=" N ASP k 205 " pdb=" CA ASP k 205 " ideal model delta harmonic sigma weight residual -180.00 -160.10 -19.90 0 5.00e+00 4.00e-02 1.58e+01 dihedral pdb=" CA THR D 204 " pdb=" C THR D 204 " pdb=" N ASP D 205 " pdb=" CA ASP D 205 " ideal model delta harmonic sigma weight residual 180.00 -160.10 -19.90 0 5.00e+00 4.00e-02 1.58e+01 ... (remaining 65457 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 8591 0.027 - 0.054: 4702 0.054 - 0.081: 2219 0.081 - 0.108: 1253 0.108 - 0.135: 395 Chirality restraints: 17160 Sorted by residual: chirality pdb=" CA VAL p 241 " pdb=" N VAL p 241 " pdb=" C VAL p 241 " pdb=" CB VAL p 241 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.58e-01 chirality pdb=" CA VAL X 241 " pdb=" N VAL X 241 " pdb=" C VAL X 241 " pdb=" CB VAL X 241 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.14 2.00e-01 2.50e+01 4.56e-01 chirality pdb=" CA VAL r 241 " pdb=" N VAL r 241 " pdb=" C VAL r 241 " pdb=" CB VAL r 241 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.13 2.00e-01 2.50e+01 4.54e-01 ... (remaining 17157 not shown) Planarity restraints: 18360 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS 5 179 " -0.041 5.00e-02 4.00e+02 6.12e-02 5.99e+00 pdb=" N PRO 5 180 " 0.106 5.00e-02 4.00e+02 pdb=" CA PRO 5 180 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO 5 180 " -0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS M 179 " -0.040 5.00e-02 4.00e+02 6.12e-02 5.99e+00 pdb=" N PRO M 180 " 0.106 5.00e-02 4.00e+02 pdb=" CA PRO M 180 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO M 180 " -0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS H 179 " -0.040 5.00e-02 4.00e+02 6.11e-02 5.97e+00 pdb=" N PRO H 180 " 0.106 5.00e-02 4.00e+02 pdb=" CA PRO H 180 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO H 180 " -0.034 5.00e-02 4.00e+02 ... (remaining 18357 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 5455 2.70 - 3.25: 107299 3.25 - 3.80: 161212 3.80 - 4.35: 188141 4.35 - 4.90: 315955 Nonbonded interactions: 778062 Sorted by model distance: nonbonded pdb=" OG1 THR q 81 " pdb=" OG1 THR q 198 " model vdw 2.146 2.440 nonbonded pdb=" OG1 THR 5 81 " pdb=" OG1 THR 5 198 " model vdw 2.146 2.440 nonbonded pdb=" OG1 THR X 81 " pdb=" OG1 THR X 198 " model vdw 2.146 2.440 nonbonded pdb=" OG1 THR R 81 " pdb=" OG1 THR R 198 " model vdw 2.146 2.440 nonbonded pdb=" OG1 THR U 81 " pdb=" OG1 THR U 198 " model vdw 2.146 2.440 ... (remaining 778057 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 '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } ncs_group { reference = chain 'A1' selection = chain 'A2' selection = chain 'A3' selection = chain 'A4' selection = chain 'A5' selection = chain 'A6' selection = chain 'A7' selection = chain 'A8' selection = chain 'AA' selection = chain 'AB' selection = chain 'AC' selection = chain 'AD' selection = chain 'AE' selection = chain 'AF' selection = chain 'AG' selection = chain 'AH' selection = chain 'AI' selection = chain 'AJ' selection = chain 'AK' selection = chain 'AL' selection = chain 'AM' selection = chain 'AN' selection = chain 'AO' selection = chain 'AP' selection = chain 'AQ' selection = chain 'AR' selection = chain 'AS' selection = chain 'AT' selection = chain 'AU' selection = chain 'AV' selection = chain 'AW' selection = chain 'AX' selection = chain 'AY' selection = chain 'AZ' selection = chain 'Aa' selection = chain 'Ab' selection = chain 'Ac' selection = chain 'Ad' selection = chain 'Ae' selection = chain 'Af' selection = chain 'Ag' selection = chain 'Ah' selection = chain 'Ai' selection = chain 'Aj' selection = chain 'Ak' selection = chain 'Al' selection = chain 'Am' selection = chain 'An' selection = chain 'Ao' selection = chain 'Ap' selection = chain 'Aq' selection = chain 'Ar' selection = chain 'As' selection = chain 'At' selection = chain 'Au' selection = chain 'Av' selection = chain 'Aw' selection = chain 'Ax' selection = chain 'Ay' selection = chain 'Az' } 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: 1.860 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 13.530 Check model and map are aligned: 1.040 Set scattering table: 0.680 Process input model: 225.950 Find NCS groups from input model: 5.460 Set up NCS constraints: 3.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 253.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8306 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 : 0.008 0.057 114120 Z= 0.516 Angle : 0.775 9.082 157320 Z= 0.432 Chirality : 0.046 0.135 17160 Planarity : 0.006 0.061 18360 Dihedral : 15.205 88.022 42540 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 13.85 Ramachandran Plot: Outliers : 0.47 % Allowed : 2.37 % Favored : 97.16 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % 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: -2.44 (0.06), residues: 12660 helix: -3.68 (0.13), residues: 720 sheet: -1.33 (0.06), residues: 4380 loop : -1.58 (0.06), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.005 TRP L 110 HIS 0.012 0.003 HIS Q 91 PHE 0.016 0.003 PHE U 159 TYR 0.017 0.003 TYR j 90 ARG 0.012 0.002 ARG C 183 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3796 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3796 time to evaluate : 8.409 Fit side-chains REVERT: A 34 LYS cc_start: 0.6259 (mmtp) cc_final: 0.5661 (mttt) REVERT: A 46 GLN cc_start: 0.8593 (tp-100) cc_final: 0.7955 (tp-100) REVERT: A 67 TYR cc_start: 0.9202 (m-80) cc_final: 0.8947 (m-10) REVERT: A 72 ASP cc_start: 0.8964 (t0) cc_final: 0.8585 (t0) REVERT: A 75 ASN cc_start: 0.9069 (m-40) cc_final: 0.8709 (m110) REVERT: A 80 GLU cc_start: 0.8253 (tt0) cc_final: 0.7741 (tt0) REVERT: A 82 LEU cc_start: 0.9078 (mt) cc_final: 0.8813 (mt) REVERT: A 84 TYR cc_start: 0.9284 (m-80) cc_final: 0.8496 (m-80) REVERT: A 85 LYS cc_start: 0.9153 (mttt) cc_final: 0.8819 (mttm) REVERT: A 95 ASP cc_start: 0.9383 (t0) cc_final: 0.9018 (t0) REVERT: A 135 LYS cc_start: 0.9225 (tttt) cc_final: 0.9010 (ttmm) REVERT: A 161 MET cc_start: 0.8621 (ptm) cc_final: 0.8263 (ppp) REVERT: A 162 GLU cc_start: 0.8639 (pm20) cc_final: 0.8351 (pm20) REVERT: A 164 ASP cc_start: 0.8755 (p0) cc_final: 0.8543 (p0) REVERT: A 167 ILE cc_start: 0.8405 (mt) cc_final: 0.7969 (mt) REVERT: A 170 ASP cc_start: 0.9178 (m-30) cc_final: 0.8920 (m-30) REVERT: A 182 LYS cc_start: 0.8707 (mttt) cc_final: 0.8026 (mtmt) REVERT: A 201 LYS cc_start: 0.9217 (mttt) cc_final: 0.8837 (mtmm) REVERT: B 46 GLN cc_start: 0.8593 (tp-100) cc_final: 0.7872 (tp-100) REVERT: B 52 MET cc_start: 0.8280 (mtm) cc_final: 0.8078 (mtp) REVERT: B 62 ASP cc_start: 0.8705 (t0) cc_final: 0.8353 (t70) REVERT: B 72 ASP cc_start: 0.9161 (t0) cc_final: 0.8911 (t0) REVERT: B 80 GLU cc_start: 0.8428 (tt0) cc_final: 0.7605 (tt0) REVERT: B 95 ASP cc_start: 0.9407 (t0) cc_final: 0.9130 (t0) REVERT: B 113 TYR cc_start: 0.9217 (t80) cc_final: 0.8762 (t80) REVERT: B 135 LYS cc_start: 0.9237 (tttt) cc_final: 0.9023 (ttmm) REVERT: B 170 ASP cc_start: 0.9135 (m-30) cc_final: 0.8846 (m-30) REVERT: B 182 LYS cc_start: 0.8848 (mttt) cc_final: 0.8299 (mtmt) REVERT: B 192 SER cc_start: 0.9002 (p) cc_final: 0.8392 (t) REVERT: B 201 LYS cc_start: 0.9183 (mttt) cc_final: 0.8802 (mtmm) REVERT: C 46 GLN cc_start: 0.8582 (tp-100) cc_final: 0.7971 (tp-100) REVERT: C 62 ASP cc_start: 0.8613 (t0) cc_final: 0.8244 (t70) REVERT: C 75 ASN cc_start: 0.9073 (m-40) cc_final: 0.8742 (m110) REVERT: C 80 GLU cc_start: 0.8421 (tt0) cc_final: 0.7661 (tt0) REVERT: C 85 LYS cc_start: 0.9246 (mttt) cc_final: 0.9036 (mttm) REVERT: C 88 ILE cc_start: 0.9323 (mt) cc_final: 0.9117 (tt) REVERT: C 95 ASP cc_start: 0.9383 (t0) cc_final: 0.9069 (t0) REVERT: C 135 LYS cc_start: 0.9132 (tttt) cc_final: 0.8909 (ttmm) REVERT: C 161 MET cc_start: 0.8585 (ptm) cc_final: 0.8101 (ppp) REVERT: C 164 ASP cc_start: 0.8784 (p0) cc_final: 0.8562 (p0) REVERT: C 167 ILE cc_start: 0.8287 (mt) cc_final: 0.7787 (mt) REVERT: C 170 ASP cc_start: 0.9122 (m-30) cc_final: 0.8779 (m-30) REVERT: C 182 LYS cc_start: 0.8767 (mttt) cc_final: 0.8246 (mtmt) REVERT: C 201 LYS cc_start: 0.9038 (mttt) cc_final: 0.8554 (mtmm) REVERT: C 226 LEU cc_start: 0.9207 (tp) cc_final: 0.8551 (tp) REVERT: D 34 LYS cc_start: 0.6037 (mmtp) cc_final: 0.5761 (mttt) REVERT: D 46 GLN cc_start: 0.8687 (tp-100) cc_final: 0.7993 (tp-100) REVERT: D 62 ASP cc_start: 0.8593 (t0) cc_final: 0.8253 (t0) REVERT: D 65 ASN cc_start: 0.9022 (t0) cc_final: 0.8643 (t0) REVERT: D 67 TYR cc_start: 0.9255 (m-80) cc_final: 0.8670 (m-10) REVERT: D 72 ASP cc_start: 0.9109 (t0) cc_final: 0.8860 (t0) REVERT: D 80 GLU cc_start: 0.8443 (tt0) cc_final: 0.7786 (tt0) REVERT: D 85 LYS cc_start: 0.9179 (mttt) cc_final: 0.8745 (mttm) REVERT: D 90 TYR cc_start: 0.9020 (m-80) cc_final: 0.8689 (m-80) REVERT: D 95 ASP cc_start: 0.9389 (t0) cc_final: 0.9067 (t0) REVERT: D 162 GLU cc_start: 0.8503 (pm20) cc_final: 0.7624 (pm20) REVERT: D 167 ILE cc_start: 0.8460 (mt) cc_final: 0.8002 (mt) REVERT: D 170 ASP cc_start: 0.9165 (m-30) cc_final: 0.8805 (m-30) REVERT: D 182 LYS cc_start: 0.8575 (mttt) cc_final: 0.7691 (ptpt) REVERT: D 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8616 (mtmm) REVERT: E 34 LYS cc_start: 0.6061 (mmtp) cc_final: 0.5438 (mttt) REVERT: E 46 GLN cc_start: 0.8634 (tp-100) cc_final: 0.7921 (tp-100) REVERT: E 72 ASP cc_start: 0.9164 (t0) cc_final: 0.8786 (t0) REVERT: E 75 ASN cc_start: 0.9013 (m-40) cc_final: 0.8795 (m-40) REVERT: E 80 GLU cc_start: 0.8448 (tt0) cc_final: 0.7670 (tt0) REVERT: E 84 TYR cc_start: 0.9245 (m-80) cc_final: 0.8670 (m-80) REVERT: E 85 LYS cc_start: 0.9035 (mttt) cc_final: 0.8746 (mttm) REVERT: E 88 ILE cc_start: 0.9284 (mt) cc_final: 0.9001 (tt) REVERT: E 113 TYR cc_start: 0.9097 (t80) cc_final: 0.8364 (t80) REVERT: E 161 MET cc_start: 0.8661 (ptm) cc_final: 0.8184 (ptm) REVERT: E 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.8407 (pm20) REVERT: E 167 ILE cc_start: 0.8283 (mt) cc_final: 0.7814 (mt) REVERT: E 170 ASP cc_start: 0.9175 (m-30) cc_final: 0.8788 (m-30) REVERT: E 182 LYS cc_start: 0.8589 (mttt) cc_final: 0.7911 (mtmt) REVERT: E 186 TYR cc_start: 0.9250 (t80) cc_final: 0.8941 (t80) REVERT: E 192 SER cc_start: 0.9011 (p) cc_final: 0.8734 (p) REVERT: E 201 LYS cc_start: 0.9166 (mttt) cc_final: 0.8739 (mtmm) REVERT: E 226 LEU cc_start: 0.9193 (tp) cc_final: 0.8977 (tt) REVERT: F 34 LYS cc_start: 0.6259 (mmtp) cc_final: 0.5670 (mttt) REVERT: F 46 GLN cc_start: 0.8585 (tp-100) cc_final: 0.7956 (tp-100) REVERT: F 67 TYR cc_start: 0.9200 (m-80) cc_final: 0.8943 (m-10) REVERT: F 72 ASP cc_start: 0.8962 (t0) cc_final: 0.8580 (t0) REVERT: F 75 ASN cc_start: 0.9066 (m-40) cc_final: 0.8711 (m110) REVERT: F 80 GLU cc_start: 0.8232 (tt0) cc_final: 0.7729 (tt0) REVERT: F 82 LEU cc_start: 0.9082 (mt) cc_final: 0.8818 (mt) REVERT: F 84 TYR cc_start: 0.9281 (m-80) cc_final: 0.8493 (m-80) REVERT: F 85 LYS cc_start: 0.9156 (mttt) cc_final: 0.8825 (mttm) REVERT: F 95 ASP cc_start: 0.9385 (t0) cc_final: 0.9023 (t0) REVERT: F 135 LYS cc_start: 0.9228 (tttt) cc_final: 0.9013 (ttmm) REVERT: F 161 MET cc_start: 0.8619 (ptm) cc_final: 0.8259 (ppp) REVERT: F 162 GLU cc_start: 0.8643 (pm20) cc_final: 0.8352 (pm20) REVERT: F 164 ASP cc_start: 0.8758 (p0) cc_final: 0.8551 (p0) REVERT: F 167 ILE cc_start: 0.8409 (mt) cc_final: 0.7971 (mt) REVERT: F 170 ASP cc_start: 0.9177 (m-30) cc_final: 0.8920 (m-30) REVERT: F 182 LYS cc_start: 0.8710 (mttt) cc_final: 0.8032 (mtmt) REVERT: F 201 LYS cc_start: 0.9209 (mttt) cc_final: 0.8848 (mtmm) REVERT: G 34 LYS cc_start: 0.6053 (mmtp) cc_final: 0.5433 (mttt) REVERT: G 46 GLN cc_start: 0.8631 (tp-100) cc_final: 0.7911 (tp-100) REVERT: G 72 ASP cc_start: 0.9166 (t0) cc_final: 0.8783 (t0) REVERT: G 75 ASN cc_start: 0.8986 (m-40) cc_final: 0.8766 (m-40) REVERT: G 80 GLU cc_start: 0.8467 (tt0) cc_final: 0.7669 (tt0) REVERT: G 84 TYR cc_start: 0.9239 (m-80) cc_final: 0.8671 (m-80) REVERT: G 85 LYS cc_start: 0.9013 (mttt) cc_final: 0.8720 (mttm) REVERT: G 88 ILE cc_start: 0.9279 (mt) cc_final: 0.8993 (tt) REVERT: G 113 TYR cc_start: 0.9079 (t80) cc_final: 0.8360 (t80) REVERT: G 161 MET cc_start: 0.8662 (ptm) cc_final: 0.8191 (ptm) REVERT: G 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.8413 (pm20) REVERT: G 167 ILE cc_start: 0.8291 (mt) cc_final: 0.7819 (mt) REVERT: G 170 ASP cc_start: 0.9176 (m-30) cc_final: 0.8791 (m-30) REVERT: G 182 LYS cc_start: 0.8587 (mttt) cc_final: 0.7906 (mtmt) REVERT: G 186 TYR cc_start: 0.9264 (t80) cc_final: 0.8950 (t80) REVERT: G 192 SER cc_start: 0.9024 (p) cc_final: 0.8742 (p) REVERT: G 201 LYS cc_start: 0.9154 (mttt) cc_final: 0.8719 (mtmm) REVERT: G 226 LEU cc_start: 0.9193 (tp) cc_final: 0.8976 (tt) REVERT: H 34 LYS cc_start: 0.6037 (mmtp) cc_final: 0.5758 (mttt) REVERT: H 46 GLN cc_start: 0.8690 (tp-100) cc_final: 0.7991 (tp-100) REVERT: H 62 ASP cc_start: 0.8613 (t0) cc_final: 0.8277 (t0) REVERT: H 65 ASN cc_start: 0.9011 (t0) cc_final: 0.8632 (t0) REVERT: H 67 TYR cc_start: 0.9253 (m-80) cc_final: 0.8667 (m-10) REVERT: H 72 ASP cc_start: 0.9107 (t0) cc_final: 0.8857 (t0) REVERT: H 80 GLU cc_start: 0.8429 (tt0) cc_final: 0.7781 (tt0) REVERT: H 85 LYS cc_start: 0.9181 (mttt) cc_final: 0.8746 (mttm) REVERT: H 90 TYR cc_start: 0.9019 (m-80) cc_final: 0.8687 (m-80) REVERT: H 95 ASP cc_start: 0.9390 (t0) cc_final: 0.9067 (t0) REVERT: H 162 GLU cc_start: 0.8517 (pm20) cc_final: 0.7653 (pm20) REVERT: H 167 ILE cc_start: 0.8452 (mt) cc_final: 0.7993 (mt) REVERT: H 170 ASP cc_start: 0.9162 (m-30) cc_final: 0.8800 (m-30) REVERT: H 182 LYS cc_start: 0.8569 (mttt) cc_final: 0.7684 (ptpt) REVERT: H 201 LYS cc_start: 0.9151 (mttt) cc_final: 0.8622 (mtmm) REVERT: I 46 GLN cc_start: 0.8624 (tp-100) cc_final: 0.7984 (tp-100) REVERT: I 62 ASP cc_start: 0.8609 (t0) cc_final: 0.8244 (t70) REVERT: I 75 ASN cc_start: 0.9020 (m-40) cc_final: 0.8707 (m110) REVERT: I 80 GLU cc_start: 0.8408 (tt0) cc_final: 0.7670 (tt0) REVERT: I 85 LYS cc_start: 0.9261 (mttt) cc_final: 0.9049 (mttm) REVERT: I 95 ASP cc_start: 0.9379 (t0) cc_final: 0.9065 (t0) REVERT: I 135 LYS cc_start: 0.9125 (tttt) cc_final: 0.8902 (ttmm) REVERT: I 161 MET cc_start: 0.8567 (ptm) cc_final: 0.8097 (ppp) REVERT: I 164 ASP cc_start: 0.8796 (p0) cc_final: 0.8568 (p0) REVERT: I 167 ILE cc_start: 0.8285 (mt) cc_final: 0.7784 (mt) REVERT: I 170 ASP cc_start: 0.9122 (m-30) cc_final: 0.8778 (m-30) REVERT: I 182 LYS cc_start: 0.8735 (mttt) cc_final: 0.8199 (mtmt) REVERT: I 201 LYS cc_start: 0.9041 (mttt) cc_final: 0.8571 (mtmm) REVERT: I 226 LEU cc_start: 0.9193 (tp) cc_final: 0.8515 (tp) REVERT: J 46 GLN cc_start: 0.8591 (tp-100) cc_final: 0.7862 (tp-100) REVERT: J 52 MET cc_start: 0.8244 (mtm) cc_final: 0.8038 (mtp) REVERT: J 62 ASP cc_start: 0.8715 (t0) cc_final: 0.8361 (t70) REVERT: J 72 ASP cc_start: 0.9178 (t0) cc_final: 0.8907 (t0) REVERT: J 80 GLU cc_start: 0.8448 (tt0) cc_final: 0.7670 (tt0) REVERT: J 95 ASP cc_start: 0.9402 (t0) cc_final: 0.9120 (t0) REVERT: J 113 TYR cc_start: 0.9197 (t80) cc_final: 0.8689 (t80) REVERT: J 135 LYS cc_start: 0.9235 (tttt) cc_final: 0.9017 (ttmm) REVERT: J 170 ASP cc_start: 0.9141 (m-30) cc_final: 0.8850 (m-30) REVERT: J 182 LYS cc_start: 0.8862 (mttt) cc_final: 0.8290 (mtmt) REVERT: J 192 SER cc_start: 0.9006 (p) cc_final: 0.8388 (t) REVERT: J 201 LYS cc_start: 0.9119 (mttt) cc_final: 0.8720 (mtmm) REVERT: K 46 GLN cc_start: 0.8579 (tp-100) cc_final: 0.7971 (tp-100) REVERT: K 62 ASP cc_start: 0.8614 (t0) cc_final: 0.8248 (t70) REVERT: K 75 ASN cc_start: 0.9081 (m-40) cc_final: 0.8754 (m110) REVERT: K 80 GLU cc_start: 0.8395 (tt0) cc_final: 0.7658 (tt0) REVERT: K 85 LYS cc_start: 0.9259 (mttt) cc_final: 0.9023 (mttm) REVERT: K 88 ILE cc_start: 0.9325 (mt) cc_final: 0.9119 (tt) REVERT: K 95 ASP cc_start: 0.9387 (t0) cc_final: 0.9077 (t0) REVERT: K 135 LYS cc_start: 0.9135 (tttt) cc_final: 0.8905 (ttmm) REVERT: K 161 MET cc_start: 0.8596 (ptm) cc_final: 0.8095 (ppp) REVERT: K 164 ASP cc_start: 0.8780 (p0) cc_final: 0.8558 (p0) REVERT: K 167 ILE cc_start: 0.8276 (mt) cc_final: 0.7778 (mt) REVERT: K 170 ASP cc_start: 0.9127 (m-30) cc_final: 0.8780 (m-30) REVERT: K 182 LYS cc_start: 0.8758 (mttt) cc_final: 0.8236 (mtmt) REVERT: K 201 LYS cc_start: 0.9045 (mttt) cc_final: 0.8570 (mtmm) REVERT: K 226 LEU cc_start: 0.9197 (tp) cc_final: 0.8542 (tp) REVERT: L 46 GLN cc_start: 0.8599 (tp-100) cc_final: 0.7849 (tp-100) REVERT: L 52 MET cc_start: 0.8244 (mtm) cc_final: 0.8036 (mtp) REVERT: L 62 ASP cc_start: 0.8721 (t0) cc_final: 0.8367 (t70) REVERT: L 72 ASP cc_start: 0.9187 (t0) cc_final: 0.8927 (t0) REVERT: L 80 GLU cc_start: 0.8471 (tt0) cc_final: 0.7611 (tt0) REVERT: L 95 ASP cc_start: 0.9406 (t0) cc_final: 0.9120 (t0) REVERT: L 113 TYR cc_start: 0.9200 (t80) cc_final: 0.8713 (t80) REVERT: L 135 LYS cc_start: 0.9233 (tttt) cc_final: 0.9020 (ttmm) REVERT: L 170 ASP cc_start: 0.9139 (m-30) cc_final: 0.8845 (m-30) REVERT: L 182 LYS cc_start: 0.8828 (mttt) cc_final: 0.8269 (mtmt) REVERT: L 192 SER cc_start: 0.9013 (p) cc_final: 0.8385 (t) REVERT: L 201 LYS cc_start: 0.9165 (mttt) cc_final: 0.8782 (mtmm) REVERT: L 226 LEU cc_start: 0.9229 (tp) cc_final: 0.9028 (tp) REVERT: M 34 LYS cc_start: 0.6080 (mmtp) cc_final: 0.5461 (mttt) REVERT: M 46 GLN cc_start: 0.8633 (tp-100) cc_final: 0.7910 (tp-100) REVERT: M 72 ASP cc_start: 0.9167 (t0) cc_final: 0.8784 (t0) REVERT: M 75 ASN cc_start: 0.9008 (m-40) cc_final: 0.8793 (m-40) REVERT: M 80 GLU cc_start: 0.8451 (tt0) cc_final: 0.7673 (tt0) REVERT: M 84 TYR cc_start: 0.9242 (m-80) cc_final: 0.8679 (m-80) REVERT: M 85 LYS cc_start: 0.9008 (mttt) cc_final: 0.8714 (mttm) REVERT: M 88 ILE cc_start: 0.9274 (mt) cc_final: 0.8985 (tt) REVERT: M 113 TYR cc_start: 0.9084 (t80) cc_final: 0.8282 (t80) REVERT: M 161 MET cc_start: 0.8671 (ptm) cc_final: 0.8191 (ptm) REVERT: M 162 GLU cc_start: 0.8675 (pm20) cc_final: 0.8421 (pm20) REVERT: M 167 ILE cc_start: 0.8276 (mt) cc_final: 0.7806 (mt) REVERT: M 170 ASP cc_start: 0.9173 (m-30) cc_final: 0.8783 (m-30) REVERT: M 182 LYS cc_start: 0.8578 (mttt) cc_final: 0.7900 (mtmt) REVERT: M 186 TYR cc_start: 0.9277 (t80) cc_final: 0.8957 (t80) REVERT: M 192 SER cc_start: 0.9023 (p) cc_final: 0.8739 (p) REVERT: M 201 LYS cc_start: 0.9159 (mttt) cc_final: 0.8727 (mtmm) REVERT: M 226 LEU cc_start: 0.9188 (tp) cc_final: 0.8959 (tt) REVERT: N 34 LYS cc_start: 0.6036 (mmtp) cc_final: 0.5760 (mttt) REVERT: N 46 GLN cc_start: 0.8689 (tp-100) cc_final: 0.7998 (tp-100) REVERT: N 62 ASP cc_start: 0.8588 (t0) cc_final: 0.8249 (t0) REVERT: N 65 ASN cc_start: 0.9018 (t0) cc_final: 0.8691 (t0) REVERT: N 67 TYR cc_start: 0.9262 (m-80) cc_final: 0.8682 (m-10) REVERT: N 72 ASP cc_start: 0.9105 (t0) cc_final: 0.8860 (t0) REVERT: N 80 GLU cc_start: 0.8438 (tt0) cc_final: 0.7806 (tt0) REVERT: N 85 LYS cc_start: 0.9185 (mttt) cc_final: 0.8730 (mttm) REVERT: N 90 TYR cc_start: 0.9018 (m-80) cc_final: 0.8682 (m-80) REVERT: N 95 ASP cc_start: 0.9388 (t0) cc_final: 0.9069 (t0) REVERT: N 162 GLU cc_start: 0.8530 (pm20) cc_final: 0.7682 (pm20) REVERT: N 167 ILE cc_start: 0.8480 (mt) cc_final: 0.8029 (mt) REVERT: N 170 ASP cc_start: 0.9135 (m-30) cc_final: 0.8770 (m-30) REVERT: N 182 LYS cc_start: 0.8579 (mttt) cc_final: 0.7691 (ptpt) REVERT: N 201 LYS cc_start: 0.9152 (mttt) cc_final: 0.8612 (mtmm) REVERT: O 34 LYS cc_start: 0.5997 (mmtp) cc_final: 0.5373 (mttt) REVERT: O 46 GLN cc_start: 0.8632 (tp-100) cc_final: 0.7911 (tp-100) REVERT: O 72 ASP cc_start: 0.9176 (t0) cc_final: 0.8795 (t0) REVERT: O 75 ASN cc_start: 0.9023 (m-40) cc_final: 0.8807 (m-40) REVERT: O 80 GLU cc_start: 0.8454 (tt0) cc_final: 0.7665 (tt0) REVERT: O 84 TYR cc_start: 0.9242 (m-80) cc_final: 0.8670 (m-80) REVERT: O 85 LYS cc_start: 0.9046 (mttt) cc_final: 0.8753 (mttm) REVERT: O 88 ILE cc_start: 0.9279 (mt) cc_final: 0.8988 (tt) REVERT: O 113 TYR cc_start: 0.9088 (t80) cc_final: 0.8399 (t80) REVERT: O 161 MET cc_start: 0.8682 (ptm) cc_final: 0.8193 (ptm) REVERT: O 162 GLU cc_start: 0.8670 (pm20) cc_final: 0.8409 (pm20) REVERT: O 167 ILE cc_start: 0.8257 (mt) cc_final: 0.7794 (mt) REVERT: O 170 ASP cc_start: 0.9172 (m-30) cc_final: 0.8783 (m-30) REVERT: O 182 LYS cc_start: 0.8565 (mttt) cc_final: 0.7888 (mtmt) REVERT: O 186 TYR cc_start: 0.9276 (t80) cc_final: 0.8956 (t80) REVERT: O 192 SER cc_start: 0.9022 (p) cc_final: 0.8742 (p) REVERT: O 201 LYS cc_start: 0.9170 (mttt) cc_final: 0.8742 (mtmm) REVERT: O 226 LEU cc_start: 0.9196 (tp) cc_final: 0.8966 (tt) REVERT: P 34 LYS cc_start: 0.6036 (mmtp) cc_final: 0.5763 (mttt) REVERT: P 46 GLN cc_start: 0.8685 (tp-100) cc_final: 0.8012 (tp-100) REVERT: P 62 ASP cc_start: 0.8583 (t0) cc_final: 0.8243 (t0) REVERT: P 65 ASN cc_start: 0.9007 (t0) cc_final: 0.8634 (t0) REVERT: P 67 TYR cc_start: 0.9254 (m-80) cc_final: 0.8667 (m-10) REVERT: P 72 ASP cc_start: 0.9107 (t0) cc_final: 0.8859 (t0) REVERT: P 80 GLU cc_start: 0.8444 (tt0) cc_final: 0.7787 (tt0) REVERT: P 85 LYS cc_start: 0.9178 (mttt) cc_final: 0.8748 (mttm) REVERT: P 90 TYR cc_start: 0.9012 (m-80) cc_final: 0.8679 (m-80) REVERT: P 95 ASP cc_start: 0.9385 (t0) cc_final: 0.9063 (t0) REVERT: P 162 GLU cc_start: 0.8520 (pm20) cc_final: 0.7651 (pm20) REVERT: P 167 ILE cc_start: 0.8459 (mt) cc_final: 0.8000 (mt) REVERT: P 170 ASP cc_start: 0.9162 (m-30) cc_final: 0.8807 (m-30) REVERT: P 182 LYS cc_start: 0.8571 (mttt) cc_final: 0.7684 (ptpt) REVERT: P 201 LYS cc_start: 0.9155 (mttt) cc_final: 0.8625 (mtmm) REVERT: Q 46 GLN cc_start: 0.8618 (tp-100) cc_final: 0.7977 (tp-100) REVERT: Q 62 ASP cc_start: 0.8606 (t0) cc_final: 0.8241 (t70) REVERT: Q 75 ASN cc_start: 0.9034 (m-40) cc_final: 0.8722 (m110) REVERT: Q 80 GLU cc_start: 0.8395 (tt0) cc_final: 0.7668 (tt0) REVERT: Q 85 LYS cc_start: 0.9261 (mttt) cc_final: 0.9049 (mttm) REVERT: Q 95 ASP cc_start: 0.9380 (t0) cc_final: 0.9065 (t0) REVERT: Q 135 LYS cc_start: 0.9124 (tttt) cc_final: 0.8900 (ttmm) REVERT: Q 161 MET cc_start: 0.8577 (ptm) cc_final: 0.8102 (ppp) REVERT: Q 164 ASP cc_start: 0.8796 (p0) cc_final: 0.8568 (p0) REVERT: Q 167 ILE cc_start: 0.8291 (mt) cc_final: 0.7788 (mt) REVERT: Q 170 ASP cc_start: 0.9121 (m-30) cc_final: 0.8778 (m-30) REVERT: Q 182 LYS cc_start: 0.8737 (mttt) cc_final: 0.8200 (mtmt) REVERT: Q 201 LYS cc_start: 0.9057 (mttt) cc_final: 0.8580 (mtmm) REVERT: Q 226 LEU cc_start: 0.9191 (tp) cc_final: 0.8515 (tp) REVERT: R 46 GLN cc_start: 0.8598 (tp-100) cc_final: 0.7866 (tp-100) REVERT: R 52 MET cc_start: 0.8284 (mtm) cc_final: 0.8084 (mtp) REVERT: R 62 ASP cc_start: 0.8716 (t0) cc_final: 0.8367 (t70) REVERT: R 72 ASP cc_start: 0.9161 (t0) cc_final: 0.8914 (t0) REVERT: R 80 GLU cc_start: 0.8444 (tt0) cc_final: 0.7605 (tt0) REVERT: R 95 ASP cc_start: 0.9405 (t0) cc_final: 0.9127 (t0) REVERT: R 113 TYR cc_start: 0.9209 (t80) cc_final: 0.8760 (t80) REVERT: R 135 LYS cc_start: 0.9234 (tttt) cc_final: 0.9022 (ttmm) REVERT: R 170 ASP cc_start: 0.9135 (m-30) cc_final: 0.8850 (m-30) REVERT: R 182 LYS cc_start: 0.8852 (mttt) cc_final: 0.8299 (mtmt) REVERT: R 192 SER cc_start: 0.9002 (p) cc_final: 0.8386 (t) REVERT: R 201 LYS cc_start: 0.9177 (mttt) cc_final: 0.8796 (mtmm) REVERT: S 46 GLN cc_start: 0.8592 (tp-100) cc_final: 0.7863 (tp-100) REVERT: S 52 MET cc_start: 0.8252 (mtm) cc_final: 0.8046 (mtp) REVERT: S 62 ASP cc_start: 0.8717 (t0) cc_final: 0.8366 (t70) REVERT: S 72 ASP cc_start: 0.9175 (t0) cc_final: 0.8904 (t0) REVERT: S 80 GLU cc_start: 0.8449 (tt0) cc_final: 0.7670 (tt0) REVERT: S 95 ASP cc_start: 0.9404 (t0) cc_final: 0.9120 (t0) REVERT: S 113 TYR cc_start: 0.9200 (t80) cc_final: 0.8649 (t80) REVERT: S 135 LYS cc_start: 0.9231 (tttt) cc_final: 0.9017 (ttmm) REVERT: S 170 ASP cc_start: 0.9141 (m-30) cc_final: 0.8846 (m-30) REVERT: S 182 LYS cc_start: 0.8852 (mttt) cc_final: 0.8282 (mtmt) REVERT: S 192 SER cc_start: 0.9008 (p) cc_final: 0.8388 (t) REVERT: S 201 LYS cc_start: 0.9114 (mttt) cc_final: 0.8716 (mtmm) REVERT: T 46 GLN cc_start: 0.8613 (tp-100) cc_final: 0.7997 (tp-100) REVERT: T 62 ASP cc_start: 0.8619 (t0) cc_final: 0.8249 (t70) REVERT: T 75 ASN cc_start: 0.9066 (m-40) cc_final: 0.8740 (m110) REVERT: T 80 GLU cc_start: 0.8427 (tt0) cc_final: 0.7655 (tt0) REVERT: T 85 LYS cc_start: 0.9259 (mttt) cc_final: 0.9021 (mttm) REVERT: T 88 ILE cc_start: 0.9314 (mt) cc_final: 0.9113 (tt) REVERT: T 95 ASP cc_start: 0.9374 (t0) cc_final: 0.9069 (t0) REVERT: T 135 LYS cc_start: 0.9128 (tttt) cc_final: 0.8908 (ttmm) REVERT: T 161 MET cc_start: 0.8554 (ptm) cc_final: 0.8097 (ppp) REVERT: T 164 ASP cc_start: 0.8783 (p0) cc_final: 0.8561 (p0) REVERT: T 167 ILE cc_start: 0.8305 (mt) cc_final: 0.7799 (mt) REVERT: T 170 ASP cc_start: 0.9116 (m-30) cc_final: 0.8779 (m-30) REVERT: T 182 LYS cc_start: 0.8786 (mttt) cc_final: 0.8265 (mtmt) REVERT: T 201 LYS cc_start: 0.9038 (mttt) cc_final: 0.8557 (mtmm) REVERT: T 226 LEU cc_start: 0.9195 (tp) cc_final: 0.8522 (tp) REVERT: U 46 GLN cc_start: 0.8594 (tp-100) cc_final: 0.7861 (tp-100) REVERT: U 52 MET cc_start: 0.8255 (mtm) cc_final: 0.8048 (mtp) REVERT: U 62 ASP cc_start: 0.8720 (t0) cc_final: 0.8368 (t70) REVERT: U 72 ASP cc_start: 0.9183 (t0) cc_final: 0.8924 (t0) REVERT: U 80 GLU cc_start: 0.8449 (tt0) cc_final: 0.7607 (tt0) REVERT: U 95 ASP cc_start: 0.9404 (t0) cc_final: 0.9122 (t0) REVERT: U 113 TYR cc_start: 0.9211 (t80) cc_final: 0.8761 (t80) REVERT: U 135 LYS cc_start: 0.9234 (tttt) cc_final: 0.9019 (ttmm) REVERT: U 170 ASP cc_start: 0.9139 (m-30) cc_final: 0.8854 (m-30) REVERT: U 182 LYS cc_start: 0.8862 (mttt) cc_final: 0.8298 (mtmt) REVERT: U 192 SER cc_start: 0.9015 (p) cc_final: 0.8398 (t) REVERT: U 201 LYS cc_start: 0.9173 (mttt) cc_final: 0.8790 (mtmm) REVERT: V 46 GLN cc_start: 0.8617 (tp-100) cc_final: 0.7991 (tp-100) REVERT: V 62 ASP cc_start: 0.8620 (t0) cc_final: 0.8249 (t70) REVERT: V 75 ASN cc_start: 0.9079 (m-40) cc_final: 0.8751 (m110) REVERT: V 80 GLU cc_start: 0.8410 (tt0) cc_final: 0.7660 (tt0) REVERT: V 85 LYS cc_start: 0.9247 (mttt) cc_final: 0.9036 (mttm) REVERT: V 88 ILE cc_start: 0.9323 (mt) cc_final: 0.9113 (tt) REVERT: V 95 ASP cc_start: 0.9381 (t0) cc_final: 0.9068 (t0) REVERT: V 135 LYS cc_start: 0.9130 (tttt) cc_final: 0.8902 (ttmm) REVERT: V 161 MET cc_start: 0.8588 (ptm) cc_final: 0.8101 (ppp) REVERT: V 164 ASP cc_start: 0.8782 (p0) cc_final: 0.8562 (p0) REVERT: V 167 ILE cc_start: 0.8294 (mt) cc_final: 0.7795 (mt) REVERT: V 170 ASP cc_start: 0.9124 (m-30) cc_final: 0.8786 (m-30) REVERT: V 182 LYS cc_start: 0.8768 (mttt) cc_final: 0.8247 (mtmt) REVERT: V 201 LYS cc_start: 0.9049 (mttt) cc_final: 0.8569 (mtmm) REVERT: V 226 LEU cc_start: 0.9207 (tp) cc_final: 0.8553 (tp) REVERT: W 34 LYS cc_start: 0.6031 (mmtp) cc_final: 0.5758 (mttt) REVERT: W 46 GLN cc_start: 0.8683 (tp-100) cc_final: 0.8021 (tp-100) REVERT: W 62 ASP cc_start: 0.8584 (t0) cc_final: 0.8244 (t0) REVERT: W 65 ASN cc_start: 0.9019 (t0) cc_final: 0.8638 (t0) REVERT: W 67 TYR cc_start: 0.9259 (m-80) cc_final: 0.8675 (m-10) REVERT: W 72 ASP cc_start: 0.9109 (t0) cc_final: 0.8861 (t0) REVERT: W 80 GLU cc_start: 0.8433 (tt0) cc_final: 0.7784 (tt0) REVERT: W 85 LYS cc_start: 0.9182 (mttt) cc_final: 0.8744 (mttm) REVERT: W 95 ASP cc_start: 0.9388 (t0) cc_final: 0.9066 (t0) REVERT: W 162 GLU cc_start: 0.8507 (pm20) cc_final: 0.7629 (pm20) REVERT: W 167 ILE cc_start: 0.8472 (mt) cc_final: 0.8011 (mt) REVERT: W 170 ASP cc_start: 0.9159 (m-30) cc_final: 0.8808 (m-30) REVERT: W 182 LYS cc_start: 0.8580 (mttt) cc_final: 0.7693 (ptpt) REVERT: W 201 LYS cc_start: 0.9154 (mttt) cc_final: 0.8621 (mtmm) REVERT: X 34 LYS cc_start: 0.6091 (mmtp) cc_final: 0.5469 (mttt) REVERT: X 46 GLN cc_start: 0.8630 (tp-100) cc_final: 0.7907 (tp-100) REVERT: X 72 ASP cc_start: 0.9170 (t0) cc_final: 0.8784 (t0) REVERT: X 75 ASN cc_start: 0.9017 (m-40) cc_final: 0.8804 (m-40) REVERT: X 80 GLU cc_start: 0.8453 (tt0) cc_final: 0.7671 (tt0) REVERT: X 84 TYR cc_start: 0.9241 (m-80) cc_final: 0.8681 (m-80) REVERT: X 85 LYS cc_start: 0.9017 (mttt) cc_final: 0.8725 (mttm) REVERT: X 88 ILE cc_start: 0.9278 (mt) cc_final: 0.8988 (tt) REVERT: X 113 TYR cc_start: 0.9087 (t80) cc_final: 0.8281 (t80) REVERT: X 161 MET cc_start: 0.8676 (ptm) cc_final: 0.8192 (ptm) REVERT: X 162 GLU cc_start: 0.8667 (pm20) cc_final: 0.8412 (pm20) REVERT: X 167 ILE cc_start: 0.8270 (mt) cc_final: 0.7804 (mt) REVERT: X 170 ASP cc_start: 0.9172 (m-30) cc_final: 0.8781 (m-30) REVERT: X 182 LYS cc_start: 0.8576 (mttt) cc_final: 0.7895 (mtmt) REVERT: X 186 TYR cc_start: 0.9263 (t80) cc_final: 0.8950 (t80) REVERT: X 192 SER cc_start: 0.9023 (p) cc_final: 0.8741 (p) REVERT: X 201 LYS cc_start: 0.9164 (mttt) cc_final: 0.8735 (mtmm) REVERT: X 226 LEU cc_start: 0.9191 (tp) cc_final: 0.8959 (tt) REVERT: Y 34 LYS cc_start: 0.6054 (mmtp) cc_final: 0.5777 (mttt) REVERT: Y 46 GLN cc_start: 0.8679 (tp-100) cc_final: 0.8012 (tp-100) REVERT: Y 62 ASP cc_start: 0.8578 (t0) cc_final: 0.8241 (t0) REVERT: Y 65 ASN cc_start: 0.8971 (t0) cc_final: 0.8645 (t0) REVERT: Y 67 TYR cc_start: 0.9258 (m-80) cc_final: 0.8684 (m-10) REVERT: Y 72 ASP cc_start: 0.9107 (t0) cc_final: 0.8853 (t0) REVERT: Y 80 GLU cc_start: 0.8440 (tt0) cc_final: 0.7808 (tt0) REVERT: Y 85 LYS cc_start: 0.9186 (mttt) cc_final: 0.8872 (mttm) REVERT: Y 90 TYR cc_start: 0.9002 (m-80) cc_final: 0.8668 (m-80) REVERT: Y 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9063 (t0) REVERT: Y 162 GLU cc_start: 0.8524 (pm20) cc_final: 0.7675 (pm20) REVERT: Y 167 ILE cc_start: 0.8450 (mt) cc_final: 0.7988 (mt) REVERT: Y 170 ASP cc_start: 0.9133 (m-30) cc_final: 0.8762 (m-30) REVERT: Y 182 LYS cc_start: 0.8581 (mttt) cc_final: 0.7687 (ptpt) REVERT: Y 201 LYS cc_start: 0.9146 (mttt) cc_final: 0.8602 (mtmm) REVERT: Z 34 LYS cc_start: 0.5992 (mmtp) cc_final: 0.5371 (mttt) REVERT: Z 46 GLN cc_start: 0.8632 (tp-100) cc_final: 0.7916 (tp-100) REVERT: Z 72 ASP cc_start: 0.9165 (t0) cc_final: 0.8786 (t0) REVERT: Z 75 ASN cc_start: 0.9018 (m-40) cc_final: 0.8800 (m-40) REVERT: Z 80 GLU cc_start: 0.8453 (tt0) cc_final: 0.7665 (tt0) REVERT: Z 84 TYR cc_start: 0.9243 (m-80) cc_final: 0.8671 (m-80) REVERT: Z 85 LYS cc_start: 0.9041 (mttt) cc_final: 0.8749 (mttm) REVERT: Z 88 ILE cc_start: 0.9279 (mt) cc_final: 0.8995 (tt) REVERT: Z 113 TYR cc_start: 0.9091 (t80) cc_final: 0.8398 (t80) REVERT: Z 161 MET cc_start: 0.8670 (ptm) cc_final: 0.8184 (ptm) REVERT: Z 162 GLU cc_start: 0.8664 (pm20) cc_final: 0.8405 (pm20) REVERT: Z 167 ILE cc_start: 0.8268 (mt) cc_final: 0.7801 (mt) REVERT: Z 170 ASP cc_start: 0.9171 (m-30) cc_final: 0.8782 (m-30) REVERT: Z 182 LYS cc_start: 0.8576 (mttt) cc_final: 0.7897 (mtmt) REVERT: Z 186 TYR cc_start: 0.9269 (t80) cc_final: 0.8951 (t80) REVERT: Z 192 SER cc_start: 0.9020 (p) cc_final: 0.8741 (p) REVERT: Z 201 LYS cc_start: 0.9167 (mttt) cc_final: 0.8740 (mtmm) REVERT: Z 226 LEU cc_start: 0.9196 (tp) cc_final: 0.8966 (tt) REVERT: a 34 LYS cc_start: 0.6226 (mmtp) cc_final: 0.5629 (mttt) REVERT: a 46 GLN cc_start: 0.8595 (tp-100) cc_final: 0.7960 (tp-100) REVERT: a 67 TYR cc_start: 0.9207 (m-80) cc_final: 0.8958 (m-10) REVERT: a 72 ASP cc_start: 0.8977 (t0) cc_final: 0.8602 (t0) REVERT: a 75 ASN cc_start: 0.9079 (m-40) cc_final: 0.8728 (m110) REVERT: a 80 GLU cc_start: 0.8269 (tt0) cc_final: 0.7740 (tt0) REVERT: a 82 LEU cc_start: 0.9070 (mt) cc_final: 0.8798 (mt) REVERT: a 84 TYR cc_start: 0.9272 (m-80) cc_final: 0.8443 (m-80) REVERT: a 85 LYS cc_start: 0.9128 (mttt) cc_final: 0.8794 (mttm) REVERT: a 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9025 (t0) REVERT: a 135 LYS cc_start: 0.9229 (tttt) cc_final: 0.9012 (ttmm) REVERT: a 161 MET cc_start: 0.8638 (ptm) cc_final: 0.8262 (ppp) REVERT: a 162 GLU cc_start: 0.8644 (pm20) cc_final: 0.8354 (pm20) REVERT: a 164 ASP cc_start: 0.8758 (p0) cc_final: 0.8543 (p0) REVERT: a 167 ILE cc_start: 0.8390 (mt) cc_final: 0.7952 (mt) REVERT: a 170 ASP cc_start: 0.9176 (m-30) cc_final: 0.8918 (m-30) REVERT: a 182 LYS cc_start: 0.8697 (mttt) cc_final: 0.8016 (mtmt) REVERT: a 201 LYS cc_start: 0.9214 (mttt) cc_final: 0.8836 (mtmm) REVERT: b 34 LYS cc_start: 0.6237 (mmtp) cc_final: 0.5645 (mttt) REVERT: b 46 GLN cc_start: 0.8568 (tp-100) cc_final: 0.7940 (tp-100) REVERT: b 72 ASP cc_start: 0.8957 (t0) cc_final: 0.8595 (t0) REVERT: b 75 ASN cc_start: 0.9057 (m-40) cc_final: 0.8721 (m110) REVERT: b 80 GLU cc_start: 0.8232 (tt0) cc_final: 0.7732 (tt0) REVERT: b 82 LEU cc_start: 0.9085 (mt) cc_final: 0.8818 (mt) REVERT: b 84 TYR cc_start: 0.9274 (m-80) cc_final: 0.8457 (m-80) REVERT: b 85 LYS cc_start: 0.9149 (mttt) cc_final: 0.8816 (mttm) REVERT: b 95 ASP cc_start: 0.9385 (t0) cc_final: 0.9022 (t0) REVERT: b 135 LYS cc_start: 0.9227 (tttt) cc_final: 0.9010 (ttmm) REVERT: b 161 MET cc_start: 0.8636 (ptm) cc_final: 0.8258 (ppp) REVERT: b 162 GLU cc_start: 0.8645 (pm20) cc_final: 0.8352 (pm20) REVERT: b 164 ASP cc_start: 0.8760 (p0) cc_final: 0.8550 (p0) REVERT: b 167 ILE cc_start: 0.8387 (mt) cc_final: 0.7950 (mt) REVERT: b 170 ASP cc_start: 0.9177 (m-30) cc_final: 0.8916 (m-30) REVERT: b 182 LYS cc_start: 0.8686 (mttt) cc_final: 0.8007 (mtmt) REVERT: b 201 LYS cc_start: 0.9217 (mttt) cc_final: 0.8853 (mtmm) REVERT: c 34 LYS cc_start: 0.6234 (mmtp) cc_final: 0.5643 (mttt) REVERT: c 46 GLN cc_start: 0.8570 (tp-100) cc_final: 0.7946 (tp-100) REVERT: c 67 TYR cc_start: 0.9196 (m-80) cc_final: 0.8946 (m-10) REVERT: c 72 ASP cc_start: 0.8963 (t0) cc_final: 0.8596 (t0) REVERT: c 75 ASN cc_start: 0.9044 (m-40) cc_final: 0.8708 (m110) REVERT: c 80 GLU cc_start: 0.8236 (tt0) cc_final: 0.7725 (tt0) REVERT: c 82 LEU cc_start: 0.9082 (mt) cc_final: 0.8814 (mt) REVERT: c 84 TYR cc_start: 0.9272 (m-80) cc_final: 0.8455 (m-80) REVERT: c 85 LYS cc_start: 0.9151 (mttt) cc_final: 0.8820 (mttm) REVERT: c 95 ASP cc_start: 0.9390 (t0) cc_final: 0.9028 (t0) REVERT: c 135 LYS cc_start: 0.9230 (tttt) cc_final: 0.9013 (ttmm) REVERT: c 161 MET cc_start: 0.8628 (ptm) cc_final: 0.8253 (ppp) REVERT: c 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.8349 (pm20) REVERT: c 164 ASP cc_start: 0.8748 (p0) cc_final: 0.8546 (p0) REVERT: c 167 ILE cc_start: 0.8399 (mt) cc_final: 0.7962 (mt) REVERT: c 170 ASP cc_start: 0.9176 (m-30) cc_final: 0.8919 (m-30) REVERT: c 182 LYS cc_start: 0.8702 (mttt) cc_final: 0.8025 (mtmt) REVERT: c 201 LYS cc_start: 0.9212 (mttt) cc_final: 0.8842 (mtmm) REVERT: d 34 LYS cc_start: 0.6224 (mmtp) cc_final: 0.5635 (mttt) REVERT: d 46 GLN cc_start: 0.8578 (tp-100) cc_final: 0.7948 (tp-100) REVERT: d 67 TYR cc_start: 0.9198 (m-80) cc_final: 0.8946 (m-10) REVERT: d 72 ASP cc_start: 0.8960 (t0) cc_final: 0.8592 (t0) REVERT: d 75 ASN cc_start: 0.9079 (m-40) cc_final: 0.8731 (m110) REVERT: d 80 GLU cc_start: 0.8239 (tt0) cc_final: 0.7728 (tt0) REVERT: d 82 LEU cc_start: 0.9077 (mt) cc_final: 0.8806 (mt) REVERT: d 84 TYR cc_start: 0.9268 (m-80) cc_final: 0.8449 (m-80) REVERT: d 85 LYS cc_start: 0.9145 (mttt) cc_final: 0.8812 (mttm) REVERT: d 95 ASP cc_start: 0.9385 (t0) cc_final: 0.9022 (t0) REVERT: d 135 LYS cc_start: 0.9226 (tttt) cc_final: 0.9007 (ttmm) REVERT: d 161 MET cc_start: 0.8643 (ptm) cc_final: 0.8255 (ppp) REVERT: d 162 GLU cc_start: 0.8632 (pm20) cc_final: 0.8343 (pm20) REVERT: d 164 ASP cc_start: 0.8752 (p0) cc_final: 0.8543 (p0) REVERT: d 167 ILE cc_start: 0.8376 (mt) cc_final: 0.7939 (mt) REVERT: d 170 ASP cc_start: 0.9178 (m-30) cc_final: 0.8913 (m-30) REVERT: d 182 LYS cc_start: 0.8688 (mttt) cc_final: 0.8008 (mtmt) REVERT: d 201 LYS cc_start: 0.9212 (mttt) cc_final: 0.8845 (mtmm) REVERT: e 34 LYS cc_start: 0.6230 (mmtp) cc_final: 0.5635 (mttt) REVERT: e 46 GLN cc_start: 0.8591 (tp-100) cc_final: 0.7973 (tp-100) REVERT: e 67 TYR cc_start: 0.9202 (m-80) cc_final: 0.8945 (m-10) REVERT: e 72 ASP cc_start: 0.8963 (t0) cc_final: 0.8595 (t0) REVERT: e 75 ASN cc_start: 0.9066 (m-40) cc_final: 0.8721 (m110) REVERT: e 80 GLU cc_start: 0.8251 (tt0) cc_final: 0.7733 (tt0) REVERT: e 82 LEU cc_start: 0.9080 (mt) cc_final: 0.8811 (mt) REVERT: e 84 TYR cc_start: 0.9271 (m-80) cc_final: 0.8452 (m-80) REVERT: e 85 LYS cc_start: 0.9146 (mttt) cc_final: 0.8814 (mttm) REVERT: e 95 ASP cc_start: 0.9389 (t0) cc_final: 0.9025 (t0) REVERT: e 101 TYR cc_start: 0.8954 (m-80) cc_final: 0.8753 (m-10) REVERT: e 135 LYS cc_start: 0.9225 (tttt) cc_final: 0.9006 (ttmm) REVERT: e 161 MET cc_start: 0.8628 (ptm) cc_final: 0.8253 (ppp) REVERT: e 162 GLU cc_start: 0.8645 (pm20) cc_final: 0.8353 (pm20) REVERT: e 164 ASP cc_start: 0.8764 (p0) cc_final: 0.8558 (p0) REVERT: e 167 ILE cc_start: 0.8397 (mt) cc_final: 0.7960 (mt) REVERT: e 170 ASP cc_start: 0.9178 (m-30) cc_final: 0.8916 (m-30) REVERT: e 182 LYS cc_start: 0.8698 (mttt) cc_final: 0.8022 (mtmt) REVERT: e 201 LYS cc_start: 0.9216 (mttt) cc_final: 0.8848 (mtmm) REVERT: f 34 LYS cc_start: 0.6226 (mmtp) cc_final: 0.5700 (mttt) REVERT: f 46 GLN cc_start: 0.8587 (tp-100) cc_final: 0.7964 (tp-100) REVERT: f 72 ASP cc_start: 0.8961 (t0) cc_final: 0.8592 (t0) REVERT: f 75 ASN cc_start: 0.9037 (m-40) cc_final: 0.8703 (m110) REVERT: f 80 GLU cc_start: 0.8263 (tt0) cc_final: 0.7736 (tt0) REVERT: f 82 LEU cc_start: 0.9079 (mt) cc_final: 0.8812 (mt) REVERT: f 84 TYR cc_start: 0.9261 (m-80) cc_final: 0.8515 (m-80) REVERT: f 85 LYS cc_start: 0.9156 (mttt) cc_final: 0.8825 (mttm) REVERT: f 95 ASP cc_start: 0.9405 (t0) cc_final: 0.9044 (t0) REVERT: f 135 LYS cc_start: 0.9225 (tttt) cc_final: 0.9008 (ttmm) REVERT: f 161 MET cc_start: 0.8621 (ptm) cc_final: 0.8249 (ppp) REVERT: f 162 GLU cc_start: 0.8640 (pm20) cc_final: 0.8349 (pm20) REVERT: f 164 ASP cc_start: 0.8757 (p0) cc_final: 0.8548 (p0) REVERT: f 167 ILE cc_start: 0.8397 (mt) cc_final: 0.7965 (mt) REVERT: f 170 ASP cc_start: 0.9182 (m-30) cc_final: 0.8912 (m-30) REVERT: f 182 LYS cc_start: 0.8696 (mttt) cc_final: 0.8022 (mtmt) REVERT: f 201 LYS cc_start: 0.9222 (mttt) cc_final: 0.8850 (mtmm) REVERT: g 46 GLN cc_start: 0.8615 (tp-100) cc_final: 0.7990 (tp-100) REVERT: g 62 ASP cc_start: 0.8618 (t0) cc_final: 0.8251 (t70) REVERT: g 75 ASN cc_start: 0.9066 (m-40) cc_final: 0.8739 (m110) REVERT: g 80 GLU cc_start: 0.8417 (tt0) cc_final: 0.7655 (tt0) REVERT: g 85 LYS cc_start: 0.9250 (mttt) cc_final: 0.9004 (mttm) REVERT: g 88 ILE cc_start: 0.9318 (mt) cc_final: 0.9111 (tt) REVERT: g 95 ASP cc_start: 0.9388 (t0) cc_final: 0.9074 (t0) REVERT: g 135 LYS cc_start: 0.9129 (tttt) cc_final: 0.8902 (ttmm) REVERT: g 161 MET cc_start: 0.8593 (ptm) cc_final: 0.8102 (ppp) REVERT: g 164 ASP cc_start: 0.8788 (p0) cc_final: 0.8564 (p0) REVERT: g 167 ILE cc_start: 0.8283 (mt) cc_final: 0.7784 (mt) REVERT: g 170 ASP cc_start: 0.9129 (m-30) cc_final: 0.8782 (m-30) REVERT: g 182 LYS cc_start: 0.8769 (mttt) cc_final: 0.8248 (mtmt) REVERT: g 201 LYS cc_start: 0.9039 (mttt) cc_final: 0.8556 (mtmm) REVERT: g 226 LEU cc_start: 0.9208 (tp) cc_final: 0.8557 (tp) REVERT: h 34 LYS cc_start: 0.6076 (mmtp) cc_final: 0.5449 (mttt) REVERT: h 46 GLN cc_start: 0.8630 (tp-100) cc_final: 0.7912 (tp-100) REVERT: h 72 ASP cc_start: 0.9171 (t0) cc_final: 0.8791 (t0) REVERT: h 75 ASN cc_start: 0.9020 (m-40) cc_final: 0.8802 (m-40) REVERT: h 80 GLU cc_start: 0.8438 (tt0) cc_final: 0.7671 (tt0) REVERT: h 84 TYR cc_start: 0.9233 (m-80) cc_final: 0.8667 (m-80) REVERT: h 85 LYS cc_start: 0.9010 (mttt) cc_final: 0.8722 (mttm) REVERT: h 88 ILE cc_start: 0.9281 (mt) cc_final: 0.8993 (tt) REVERT: h 113 TYR cc_start: 0.9097 (t80) cc_final: 0.8350 (t80) REVERT: h 161 MET cc_start: 0.8659 (ptm) cc_final: 0.8197 (ptm) REVERT: h 162 GLU cc_start: 0.8658 (pm20) cc_final: 0.8413 (pm20) REVERT: h 167 ILE cc_start: 0.8276 (mt) cc_final: 0.7808 (mt) REVERT: h 170 ASP cc_start: 0.9174 (m-30) cc_final: 0.8782 (m-30) REVERT: h 182 LYS cc_start: 0.8596 (mttt) cc_final: 0.7912 (mtmt) REVERT: h 186 TYR cc_start: 0.9254 (t80) cc_final: 0.8943 (t80) REVERT: h 192 SER cc_start: 0.9038 (p) cc_final: 0.8758 (p) REVERT: h 201 LYS cc_start: 0.9159 (mttt) cc_final: 0.8733 (mtmm) REVERT: h 226 LEU cc_start: 0.9211 (tp) cc_final: 0.8980 (tt) REVERT: i 34 LYS cc_start: 0.6049 (mmtp) cc_final: 0.5780 (mttt) REVERT: i 46 GLN cc_start: 0.8675 (tp-100) cc_final: 0.8022 (tp-100) REVERT: i 62 ASP cc_start: 0.8586 (t0) cc_final: 0.8251 (t0) REVERT: i 65 ASN cc_start: 0.8977 (t0) cc_final: 0.8653 (t0) REVERT: i 67 TYR cc_start: 0.9258 (m-80) cc_final: 0.8656 (m-10) REVERT: i 72 ASP cc_start: 0.9110 (t0) cc_final: 0.8857 (t0) REVERT: i 80 GLU cc_start: 0.8434 (tt0) cc_final: 0.7804 (tt0) REVERT: i 85 LYS cc_start: 0.9198 (mttt) cc_final: 0.8876 (mttm) REVERT: i 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9067 (t0) REVERT: i 162 GLU cc_start: 0.8506 (pm20) cc_final: 0.7646 (pm20) REVERT: i 167 ILE cc_start: 0.8485 (mt) cc_final: 0.8022 (mt) REVERT: i 170 ASP cc_start: 0.9142 (m-30) cc_final: 0.8778 (m-30) REVERT: i 182 LYS cc_start: 0.8595 (mttt) cc_final: 0.7706 (ptpt) REVERT: i 201 LYS cc_start: 0.9152 (mttt) cc_final: 0.8603 (mtmm) REVERT: j 34 LYS cc_start: 0.6128 (mmtp) cc_final: 0.5860 (mttt) REVERT: j 46 GLN cc_start: 0.8661 (tp-100) cc_final: 0.8016 (tp-100) REVERT: j 62 ASP cc_start: 0.8579 (t0) cc_final: 0.8241 (t0) REVERT: j 65 ASN cc_start: 0.8959 (t0) cc_final: 0.8638 (t0) REVERT: j 67 TYR cc_start: 0.9247 (m-80) cc_final: 0.8650 (m-10) REVERT: j 72 ASP cc_start: 0.9108 (t0) cc_final: 0.8843 (t0) REVERT: j 80 GLU cc_start: 0.8410 (tt0) cc_final: 0.7801 (tt0) REVERT: j 85 LYS cc_start: 0.9201 (mttt) cc_final: 0.8881 (mttm) REVERT: j 90 TYR cc_start: 0.8977 (m-80) cc_final: 0.8643 (m-80) REVERT: j 95 ASP cc_start: 0.9391 (t0) cc_final: 0.9072 (t0) REVERT: j 162 GLU cc_start: 0.8525 (pm20) cc_final: 0.7693 (pm20) REVERT: j 167 ILE cc_start: 0.8447 (mt) cc_final: 0.7987 (mt) REVERT: j 170 ASP cc_start: 0.9133 (m-30) cc_final: 0.8764 (m-30) REVERT: j 182 LYS cc_start: 0.8609 (mttt) cc_final: 0.7711 (ptpt) REVERT: j 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8652 (mtmm) REVERT: k 34 LYS cc_start: 0.6035 (mmtp) cc_final: 0.5768 (mttt) REVERT: k 46 GLN cc_start: 0.8678 (tp-100) cc_final: 0.8027 (tp-100) REVERT: k 62 ASP cc_start: 0.8589 (t0) cc_final: 0.8251 (t0) REVERT: k 65 ASN cc_start: 0.9001 (t0) cc_final: 0.8634 (t0) REVERT: k 67 TYR cc_start: 0.9252 (m-80) cc_final: 0.8662 (m-10) REVERT: k 72 ASP cc_start: 0.9108 (t0) cc_final: 0.8860 (t0) REVERT: k 80 GLU cc_start: 0.8435 (tt0) cc_final: 0.7789 (tt0) REVERT: k 85 LYS cc_start: 0.9193 (mttt) cc_final: 0.8806 (mttm) REVERT: k 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9065 (t0) REVERT: k 162 GLU cc_start: 0.8504 (pm20) cc_final: 0.7625 (pm20) REVERT: k 167 ILE cc_start: 0.8469 (mt) cc_final: 0.8013 (mt) REVERT: k 170 ASP cc_start: 0.9170 (m-30) cc_final: 0.8812 (m-30) REVERT: k 182 LYS cc_start: 0.8576 (mttt) cc_final: 0.7690 (ptpt) REVERT: k 201 LYS cc_start: 0.9154 (mttt) cc_final: 0.8626 (mtmm) REVERT: l 34 LYS cc_start: 0.5987 (mmtp) cc_final: 0.5365 (mttt) REVERT: l 46 GLN cc_start: 0.8642 (tp-100) cc_final: 0.7919 (tp-100) REVERT: l 72 ASP cc_start: 0.9168 (t0) cc_final: 0.8790 (t0) REVERT: l 75 ASN cc_start: 0.9004 (m-40) cc_final: 0.8787 (m-40) REVERT: l 80 GLU cc_start: 0.8461 (tt0) cc_final: 0.7664 (tt0) REVERT: l 84 TYR cc_start: 0.9236 (m-80) cc_final: 0.8669 (m-80) REVERT: l 85 LYS cc_start: 0.9016 (mttt) cc_final: 0.8725 (mttm) REVERT: l 88 ILE cc_start: 0.9272 (mt) cc_final: 0.8986 (tt) REVERT: l 113 TYR cc_start: 0.9081 (t80) cc_final: 0.8404 (t80) REVERT: l 161 MET cc_start: 0.8674 (ptm) cc_final: 0.8194 (ptm) REVERT: l 162 GLU cc_start: 0.8673 (pm20) cc_final: 0.8421 (pm20) REVERT: l 167 ILE cc_start: 0.8265 (mt) cc_final: 0.7800 (mt) REVERT: l 170 ASP cc_start: 0.9170 (m-30) cc_final: 0.8781 (m-30) REVERT: l 182 LYS cc_start: 0.8582 (mttt) cc_final: 0.7902 (mtmt) REVERT: l 186 TYR cc_start: 0.9275 (t80) cc_final: 0.8956 (t80) REVERT: l 192 SER cc_start: 0.9021 (p) cc_final: 0.8739 (p) REVERT: l 201 LYS cc_start: 0.9164 (mttt) cc_final: 0.8730 (mtmm) REVERT: l 226 LEU cc_start: 0.9198 (tp) cc_final: 0.8972 (tt) REVERT: m 46 GLN cc_start: 0.8549 (tp-100) cc_final: 0.7953 (tp-100) REVERT: m 62 ASP cc_start: 0.8603 (t0) cc_final: 0.8238 (t70) REVERT: m 75 ASN cc_start: 0.9077 (m-40) cc_final: 0.8750 (m110) REVERT: m 80 GLU cc_start: 0.8405 (tt0) cc_final: 0.7655 (tt0) REVERT: m 85 LYS cc_start: 0.9263 (mttt) cc_final: 0.9028 (mttm) REVERT: m 95 ASP cc_start: 0.9372 (t0) cc_final: 0.9070 (t0) REVERT: m 135 LYS cc_start: 0.9128 (tttt) cc_final: 0.8907 (ttmm) REVERT: m 161 MET cc_start: 0.8548 (ptm) cc_final: 0.8101 (ppp) REVERT: m 164 ASP cc_start: 0.8778 (p0) cc_final: 0.8559 (p0) REVERT: m 167 ILE cc_start: 0.8302 (mt) cc_final: 0.7801 (mt) REVERT: m 170 ASP cc_start: 0.9119 (m-30) cc_final: 0.8782 (m-30) REVERT: m 182 LYS cc_start: 0.8782 (mttt) cc_final: 0.8267 (mtmt) REVERT: m 201 LYS cc_start: 0.9051 (mttt) cc_final: 0.8574 (mtmm) REVERT: m 226 LEU cc_start: 0.9192 (tp) cc_final: 0.8520 (tp) REVERT: n 34 LYS cc_start: 0.6225 (mmtp) cc_final: 0.5630 (mttt) REVERT: n 46 GLN cc_start: 0.8568 (tp-100) cc_final: 0.7943 (tp-100) REVERT: n 67 TYR cc_start: 0.9199 (m-80) cc_final: 0.8954 (m-10) REVERT: n 72 ASP cc_start: 0.8955 (t0) cc_final: 0.8593 (t0) REVERT: n 75 ASN cc_start: 0.9083 (m-40) cc_final: 0.8734 (m110) REVERT: n 80 GLU cc_start: 0.8219 (tt0) cc_final: 0.7724 (tt0) REVERT: n 82 LEU cc_start: 0.9084 (mt) cc_final: 0.8819 (mt) REVERT: n 84 TYR cc_start: 0.9268 (m-80) cc_final: 0.8445 (m-80) REVERT: n 85 LYS cc_start: 0.9147 (mttt) cc_final: 0.8817 (mttm) REVERT: n 95 ASP cc_start: 0.9390 (t0) cc_final: 0.9030 (t0) REVERT: n 135 LYS cc_start: 0.9223 (tttt) cc_final: 0.8999 (ttmm) REVERT: n 161 MET cc_start: 0.8630 (ptm) cc_final: 0.8254 (ppp) REVERT: n 162 GLU cc_start: 0.8645 (pm20) cc_final: 0.8356 (pm20) REVERT: n 164 ASP cc_start: 0.8762 (p0) cc_final: 0.8548 (p0) REVERT: n 167 ILE cc_start: 0.8398 (mt) cc_final: 0.7960 (mt) REVERT: n 170 ASP cc_start: 0.9177 (m-30) cc_final: 0.8918 (m-30) REVERT: n 182 LYS cc_start: 0.8704 (mttt) cc_final: 0.8027 (mtmt) REVERT: n 201 LYS cc_start: 0.9208 (mttt) cc_final: 0.8852 (mtmm) REVERT: o 34 LYS cc_start: 0.6084 (mmtp) cc_final: 0.5463 (mttt) REVERT: o 46 GLN cc_start: 0.8628 (tp-100) cc_final: 0.7911 (tp-100) REVERT: o 72 ASP cc_start: 0.9164 (t0) cc_final: 0.8782 (t0) REVERT: o 75 ASN cc_start: 0.9020 (m-40) cc_final: 0.8808 (m-40) REVERT: o 80 GLU cc_start: 0.8441 (tt0) cc_final: 0.7669 (tt0) REVERT: o 84 TYR cc_start: 0.9247 (m-80) cc_final: 0.8687 (m-80) REVERT: o 85 LYS cc_start: 0.9028 (mttt) cc_final: 0.8739 (mttm) REVERT: o 88 ILE cc_start: 0.9284 (mt) cc_final: 0.9000 (tt) REVERT: o 113 TYR cc_start: 0.9104 (t80) cc_final: 0.8297 (t80) REVERT: o 161 MET cc_start: 0.8668 (ptm) cc_final: 0.8188 (ptm) REVERT: o 162 GLU cc_start: 0.8669 (pm20) cc_final: 0.8415 (pm20) REVERT: o 167 ILE cc_start: 0.8268 (mt) cc_final: 0.7801 (mt) REVERT: o 170 ASP cc_start: 0.9167 (m-30) cc_final: 0.8775 (m-30) REVERT: o 182 LYS cc_start: 0.8577 (mttt) cc_final: 0.7896 (mtmt) REVERT: o 186 TYR cc_start: 0.9262 (t80) cc_final: 0.8950 (t80) REVERT: o 192 SER cc_start: 0.9019 (p) cc_final: 0.8742 (p) REVERT: o 201 LYS cc_start: 0.9166 (mttt) cc_final: 0.8741 (mtmm) REVERT: o 226 LEU cc_start: 0.9198 (tp) cc_final: 0.8967 (tt) REVERT: p 46 GLN cc_start: 0.8610 (tp-100) cc_final: 0.7991 (tp-100) REVERT: p 62 ASP cc_start: 0.8612 (t0) cc_final: 0.8249 (t70) REVERT: p 75 ASN cc_start: 0.9074 (m-40) cc_final: 0.8742 (m110) REVERT: p 80 GLU cc_start: 0.8421 (tt0) cc_final: 0.7661 (tt0) REVERT: p 85 LYS cc_start: 0.9254 (mttt) cc_final: 0.9042 (mttm) REVERT: p 88 ILE cc_start: 0.9319 (mt) cc_final: 0.9119 (tt) REVERT: p 95 ASP cc_start: 0.9382 (t0) cc_final: 0.9072 (t0) REVERT: p 135 LYS cc_start: 0.9129 (tttt) cc_final: 0.8906 (ttmm) REVERT: p 161 MET cc_start: 0.8580 (ptm) cc_final: 0.8105 (ppp) REVERT: p 164 ASP cc_start: 0.8787 (p0) cc_final: 0.8563 (p0) REVERT: p 167 ILE cc_start: 0.8297 (mt) cc_final: 0.7796 (mt) REVERT: p 170 ASP cc_start: 0.9124 (m-30) cc_final: 0.8783 (m-30) REVERT: p 182 LYS cc_start: 0.8777 (mttt) cc_final: 0.8257 (mtmt) REVERT: p 201 LYS cc_start: 0.9044 (mttt) cc_final: 0.8559 (mtmm) REVERT: p 226 LEU cc_start: 0.9206 (tp) cc_final: 0.8546 (tp) REVERT: q 46 GLN cc_start: 0.8588 (tp-100) cc_final: 0.7852 (tp-100) REVERT: q 52 MET cc_start: 0.8290 (mtm) cc_final: 0.8089 (mtp) REVERT: q 62 ASP cc_start: 0.8713 (t0) cc_final: 0.8363 (t70) REVERT: q 72 ASP cc_start: 0.9160 (t0) cc_final: 0.8910 (t0) REVERT: q 80 GLU cc_start: 0.8449 (tt0) cc_final: 0.7604 (tt0) REVERT: q 95 ASP cc_start: 0.9409 (t0) cc_final: 0.9130 (t0) REVERT: q 113 TYR cc_start: 0.9211 (t80) cc_final: 0.8720 (t80) REVERT: q 135 LYS cc_start: 0.9232 (tttt) cc_final: 0.9022 (ttmm) REVERT: q 170 ASP cc_start: 0.9139 (m-30) cc_final: 0.8847 (m-30) REVERT: q 182 LYS cc_start: 0.8852 (mttt) cc_final: 0.8289 (mtmt) REVERT: q 192 SER cc_start: 0.9019 (p) cc_final: 0.8411 (t) REVERT: q 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8791 (mtmm) REVERT: r 46 GLN cc_start: 0.8583 (tp-100) cc_final: 0.7858 (tp-100) REVERT: r 52 MET cc_start: 0.8253 (mtm) cc_final: 0.8049 (mtp) REVERT: r 62 ASP cc_start: 0.8716 (t0) cc_final: 0.8366 (t70) REVERT: r 72 ASP cc_start: 0.9173 (t0) cc_final: 0.8904 (t0) REVERT: r 80 GLU cc_start: 0.8450 (tt0) cc_final: 0.7670 (tt0) REVERT: r 95 ASP cc_start: 0.9400 (t0) cc_final: 0.9119 (t0) REVERT: r 113 TYR cc_start: 0.9201 (t80) cc_final: 0.8648 (t80) REVERT: r 135 LYS cc_start: 0.9231 (tttt) cc_final: 0.9019 (ttmm) REVERT: r 170 ASP cc_start: 0.9143 (m-30) cc_final: 0.8850 (m-30) REVERT: r 182 LYS cc_start: 0.8870 (mttt) cc_final: 0.8296 (mtmt) REVERT: r 192 SER cc_start: 0.9010 (p) cc_final: 0.8390 (t) REVERT: r 201 LYS cc_start: 0.9117 (mttt) cc_final: 0.8716 (mtmm) REVERT: s 46 GLN cc_start: 0.8591 (tp-100) cc_final: 0.7841 (tp-100) REVERT: s 52 MET cc_start: 0.8245 (mtm) cc_final: 0.8039 (mtp) REVERT: s 62 ASP cc_start: 0.8720 (t0) cc_final: 0.8369 (t70) REVERT: s 72 ASP cc_start: 0.9183 (t0) cc_final: 0.8924 (t0) REVERT: s 80 GLU cc_start: 0.8447 (tt0) cc_final: 0.7605 (tt0) REVERT: s 95 ASP cc_start: 0.9406 (t0) cc_final: 0.9123 (t0) REVERT: s 113 TYR cc_start: 0.9206 (t80) cc_final: 0.8755 (t80) REVERT: s 135 LYS cc_start: 0.9235 (tttt) cc_final: 0.9018 (ttmm) REVERT: s 170 ASP cc_start: 0.9137 (m-30) cc_final: 0.8852 (m-30) REVERT: s 182 LYS cc_start: 0.8859 (mttt) cc_final: 0.8293 (mtmt) REVERT: s 192 SER cc_start: 0.9018 (p) cc_final: 0.8404 (t) REVERT: s 201 LYS cc_start: 0.9170 (mttt) cc_final: 0.8791 (mtmm) REVERT: t 34 LYS cc_start: 0.6061 (mmtp) cc_final: 0.5439 (mttt) REVERT: t 46 GLN cc_start: 0.8632 (tp-100) cc_final: 0.7912 (tp-100) REVERT: t 72 ASP cc_start: 0.9169 (t0) cc_final: 0.8787 (t0) REVERT: t 75 ASN cc_start: 0.8999 (m-40) cc_final: 0.8777 (m-40) REVERT: t 80 GLU cc_start: 0.8460 (tt0) cc_final: 0.7666 (tt0) REVERT: t 84 TYR cc_start: 0.9237 (m-80) cc_final: 0.8671 (m-80) REVERT: t 85 LYS cc_start: 0.9007 (mttt) cc_final: 0.8714 (mttm) REVERT: t 88 ILE cc_start: 0.9276 (mt) cc_final: 0.8987 (tt) REVERT: t 113 TYR cc_start: 0.9085 (t80) cc_final: 0.8361 (t80) REVERT: t 161 MET cc_start: 0.8668 (ptm) cc_final: 0.8191 (ptm) REVERT: t 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.8413 (pm20) REVERT: t 167 ILE cc_start: 0.8283 (mt) cc_final: 0.7815 (mt) REVERT: t 170 ASP cc_start: 0.9176 (m-30) cc_final: 0.8789 (m-30) REVERT: t 182 LYS cc_start: 0.8587 (mttt) cc_final: 0.7907 (mtmt) REVERT: t 186 TYR cc_start: 0.9264 (t80) cc_final: 0.8952 (t80) REVERT: t 192 SER cc_start: 0.9021 (p) cc_final: 0.8738 (p) REVERT: t 201 LYS cc_start: 0.9163 (mttt) cc_final: 0.8732 (mtmm) REVERT: t 226 LEU cc_start: 0.9194 (tp) cc_final: 0.8963 (tt) REVERT: u 46 GLN cc_start: 0.8614 (tp-100) cc_final: 0.7974 (tp-100) REVERT: u 62 ASP cc_start: 0.8611 (t0) cc_final: 0.8247 (t70) REVERT: u 75 ASN cc_start: 0.9027 (m-40) cc_final: 0.8717 (m110) REVERT: u 80 GLU cc_start: 0.8394 (tt0) cc_final: 0.7669 (tt0) REVERT: u 85 LYS cc_start: 0.9265 (mttt) cc_final: 0.9021 (mttm) REVERT: u 95 ASP cc_start: 0.9372 (t0) cc_final: 0.9060 (t0) REVERT: u 135 LYS cc_start: 0.9126 (tttt) cc_final: 0.8896 (ttmm) REVERT: u 161 MET cc_start: 0.8551 (ptm) cc_final: 0.8074 (ppp) REVERT: u 164 ASP cc_start: 0.8791 (p0) cc_final: 0.8565 (p0) REVERT: u 167 ILE cc_start: 0.8300 (mt) cc_final: 0.7798 (mt) REVERT: u 170 ASP cc_start: 0.9116 (m-30) cc_final: 0.8782 (m-30) REVERT: u 182 LYS cc_start: 0.8747 (mttt) cc_final: 0.8215 (mtmt) REVERT: u 201 LYS cc_start: 0.9053 (mttt) cc_final: 0.8577 (mtmm) REVERT: u 226 LEU cc_start: 0.9192 (tp) cc_final: 0.8509 (tp) REVERT: v 34 LYS cc_start: 0.6261 (mmtp) cc_final: 0.5672 (mttt) REVERT: v 46 GLN cc_start: 0.8576 (tp-100) cc_final: 0.7966 (tp-100) REVERT: v 67 TYR cc_start: 0.9196 (m-80) cc_final: 0.8944 (m-10) REVERT: v 72 ASP cc_start: 0.8948 (t0) cc_final: 0.8571 (t0) REVERT: v 75 ASN cc_start: 0.9052 (m-40) cc_final: 0.8690 (m110) REVERT: v 80 GLU cc_start: 0.8221 (tt0) cc_final: 0.7732 (tt0) REVERT: v 82 LEU cc_start: 0.9088 (mt) cc_final: 0.8829 (mt) REVERT: v 84 TYR cc_start: 0.9277 (m-80) cc_final: 0.8497 (m-80) REVERT: v 85 LYS cc_start: 0.9169 (mttt) cc_final: 0.8835 (mttm) REVERT: v 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9019 (t0) REVERT: v 135 LYS cc_start: 0.9222 (tttt) cc_final: 0.9004 (ttmm) REVERT: v 161 MET cc_start: 0.8630 (ptm) cc_final: 0.8253 (ppp) REVERT: v 162 GLU cc_start: 0.8638 (pm20) cc_final: 0.8352 (pm20) REVERT: v 164 ASP cc_start: 0.8766 (p0) cc_final: 0.8554 (p0) REVERT: v 167 ILE cc_start: 0.8387 (mt) cc_final: 0.7953 (mt) REVERT: v 170 ASP cc_start: 0.9181 (m-30) cc_final: 0.8913 (m-30) REVERT: v 182 LYS cc_start: 0.8690 (mttt) cc_final: 0.8012 (mtmt) REVERT: v 201 LYS cc_start: 0.9208 (mttt) cc_final: 0.8853 (mtmm) REVERT: w 34 LYS cc_start: 0.6060 (mmtp) cc_final: 0.5444 (mttt) REVERT: w 46 GLN cc_start: 0.8636 (tp-100) cc_final: 0.7915 (tp-100) REVERT: w 72 ASP cc_start: 0.9164 (t0) cc_final: 0.8788 (t0) REVERT: w 75 ASN cc_start: 0.9012 (m-40) cc_final: 0.8793 (m-40) REVERT: w 80 GLU cc_start: 0.8452 (tt0) cc_final: 0.7669 (tt0) REVERT: w 84 TYR cc_start: 0.9242 (m-80) cc_final: 0.8677 (m-80) REVERT: w 85 LYS cc_start: 0.9017 (mttt) cc_final: 0.8723 (mttm) REVERT: w 88 ILE cc_start: 0.9279 (mt) cc_final: 0.8993 (tt) REVERT: w 161 MET cc_start: 0.8671 (ptm) cc_final: 0.8189 (ptm) REVERT: w 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.8412 (pm20) REVERT: w 167 ILE cc_start: 0.8263 (mt) cc_final: 0.7799 (mt) REVERT: w 170 ASP cc_start: 0.9169 (m-30) cc_final: 0.8775 (m-30) REVERT: w 182 LYS cc_start: 0.8571 (mttt) cc_final: 0.7896 (mtmt) REVERT: w 186 TYR cc_start: 0.9268 (t80) cc_final: 0.8949 (t80) REVERT: w 192 SER cc_start: 0.9021 (p) cc_final: 0.8740 (p) REVERT: w 201 LYS cc_start: 0.9166 (mttt) cc_final: 0.8739 (mtmm) REVERT: w 226 LEU cc_start: 0.9190 (tp) cc_final: 0.8962 (tt) REVERT: x 46 GLN cc_start: 0.8622 (tp-100) cc_final: 0.7979 (tp-100) REVERT: x 62 ASP cc_start: 0.8608 (t0) cc_final: 0.8242 (t70) REVERT: x 75 ASN cc_start: 0.9018 (m-40) cc_final: 0.8708 (m110) REVERT: x 80 GLU cc_start: 0.8396 (tt0) cc_final: 0.7667 (tt0) REVERT: x 85 LYS cc_start: 0.9266 (mttt) cc_final: 0.9021 (mttm) REVERT: x 95 ASP cc_start: 0.9379 (t0) cc_final: 0.9064 (t0) REVERT: x 135 LYS cc_start: 0.9120 (tttt) cc_final: 0.8901 (ttmm) REVERT: x 161 MET cc_start: 0.8555 (ptm) cc_final: 0.8078 (ppp) REVERT: x 164 ASP cc_start: 0.8793 (p0) cc_final: 0.8566 (p0) REVERT: x 167 ILE cc_start: 0.8290 (mt) cc_final: 0.7788 (mt) REVERT: x 170 ASP cc_start: 0.9123 (m-30) cc_final: 0.8781 (m-30) REVERT: x 182 LYS cc_start: 0.8747 (mttt) cc_final: 0.8213 (mtmt) REVERT: x 201 LYS cc_start: 0.9048 (mttt) cc_final: 0.8574 (mtmm) REVERT: x 226 LEU cc_start: 0.9194 (tp) cc_final: 0.8514 (tp) REVERT: y 34 LYS cc_start: 0.6260 (mmtp) cc_final: 0.5669 (mttt) REVERT: y 46 GLN cc_start: 0.8584 (tp-100) cc_final: 0.7953 (tp-100) REVERT: y 67 TYR cc_start: 0.9196 (m-80) cc_final: 0.8945 (m-10) REVERT: y 72 ASP cc_start: 0.8954 (t0) cc_final: 0.8577 (t0) REVERT: y 75 ASN cc_start: 0.9063 (m-40) cc_final: 0.8715 (m110) REVERT: y 80 GLU cc_start: 0.8242 (tt0) cc_final: 0.7735 (tt0) REVERT: y 82 LEU cc_start: 0.9080 (mt) cc_final: 0.8813 (mt) REVERT: y 84 TYR cc_start: 0.9285 (m-80) cc_final: 0.8492 (m-80) REVERT: y 85 LYS cc_start: 0.9153 (mttt) cc_final: 0.8821 (mttm) REVERT: y 95 ASP cc_start: 0.9384 (t0) cc_final: 0.9019 (t0) REVERT: y 135 LYS cc_start: 0.9225 (tttt) cc_final: 0.9005 (ttmm) REVERT: y 161 MET cc_start: 0.8629 (ptm) cc_final: 0.8256 (ppp) REVERT: y 162 GLU cc_start: 0.8638 (pm20) cc_final: 0.8348 (pm20) REVERT: y 164 ASP cc_start: 0.8761 (p0) cc_final: 0.8549 (p0) REVERT: y 167 ILE cc_start: 0.8393 (mt) cc_final: 0.7960 (mt) REVERT: y 170 ASP cc_start: 0.9181 (m-30) cc_final: 0.8918 (m-30) REVERT: y 182 LYS cc_start: 0.8701 (mttt) cc_final: 0.8025 (mtmt) REVERT: y 201 LYS cc_start: 0.9216 (mttt) cc_final: 0.8852 (mtmm) REVERT: z 46 GLN cc_start: 0.8585 (tp-100) cc_final: 0.7880 (tp-100) REVERT: z 62 ASP cc_start: 0.8699 (t0) cc_final: 0.8385 (t0) REVERT: z 72 ASP cc_start: 0.9159 (t0) cc_final: 0.8899 (t0) REVERT: z 80 GLU cc_start: 0.8492 (tt0) cc_final: 0.7625 (tt0) REVERT: z 85 LYS cc_start: 0.9143 (mttt) cc_final: 0.8632 (mttm) REVERT: z 95 ASP cc_start: 0.9395 (t0) cc_final: 0.9114 (t0) REVERT: z 113 TYR cc_start: 0.9269 (t80) cc_final: 0.8850 (t80) REVERT: z 170 ASP cc_start: 0.9140 (m-30) cc_final: 0.8850 (m-30) REVERT: z 182 LYS cc_start: 0.8862 (mttt) cc_final: 0.8274 (mtmt) REVERT: z 186 TYR cc_start: 0.9152 (t80) cc_final: 0.8914 (t80) REVERT: z 192 SER cc_start: 0.8995 (p) cc_final: 0.8319 (t) REVERT: z 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8693 (mtmm) REVERT: z 226 LEU cc_start: 0.9264 (tp) cc_final: 0.9047 (tp) REVERT: 1 46 GLN cc_start: 0.8587 (tp-100) cc_final: 0.7847 (tp-100) REVERT: 1 52 MET cc_start: 0.8288 (mtm) cc_final: 0.8082 (mtp) REVERT: 1 62 ASP cc_start: 0.8712 (t0) cc_final: 0.8363 (t70) REVERT: 1 72 ASP cc_start: 0.9161 (t0) cc_final: 0.8913 (t0) REVERT: 1 80 GLU cc_start: 0.8443 (tt0) cc_final: 0.7604 (tt0) REVERT: 1 95 ASP cc_start: 0.9413 (t0) cc_final: 0.9132 (t0) REVERT: 1 113 TYR cc_start: 0.9215 (t80) cc_final: 0.8770 (t80) REVERT: 1 135 LYS cc_start: 0.9234 (tttt) cc_final: 0.9026 (ttmm) REVERT: 1 170 ASP cc_start: 0.9143 (m-30) cc_final: 0.8846 (m-30) REVERT: 1 182 LYS cc_start: 0.8836 (mttt) cc_final: 0.8286 (mtmt) REVERT: 1 192 SER cc_start: 0.8997 (p) cc_final: 0.8387 (t) REVERT: 1 201 LYS cc_start: 0.9177 (mttt) cc_final: 0.8795 (mtmm) REVERT: 2 46 GLN cc_start: 0.8607 (tp-100) cc_final: 0.7865 (tp-100) REVERT: 2 52 MET cc_start: 0.8238 (mtm) cc_final: 0.8029 (mtp) REVERT: 2 62 ASP cc_start: 0.8726 (t0) cc_final: 0.8375 (t70) REVERT: 2 72 ASP cc_start: 0.9179 (t0) cc_final: 0.8910 (t0) REVERT: 2 80 GLU cc_start: 0.8450 (tt0) cc_final: 0.7665 (tt0) REVERT: 2 95 ASP cc_start: 0.9402 (t0) cc_final: 0.9119 (t0) REVERT: 2 113 TYR cc_start: 0.9194 (t80) cc_final: 0.8684 (t80) REVERT: 2 135 LYS cc_start: 0.9232 (tttt) cc_final: 0.9018 (ttmm) REVERT: 2 170 ASP cc_start: 0.9142 (m-30) cc_final: 0.8853 (m-30) REVERT: 2 182 LYS cc_start: 0.8863 (mttt) cc_final: 0.8291 (mtmt) REVERT: 2 186 TYR cc_start: 0.9140 (t80) cc_final: 0.8937 (t80) REVERT: 2 192 SER cc_start: 0.9010 (p) cc_final: 0.8384 (t) REVERT: 2 201 LYS cc_start: 0.9106 (mttt) cc_final: 0.8709 (mtmm) REVERT: 3 34 LYS cc_start: 0.6228 (mmtp) cc_final: 0.5643 (mttt) REVERT: 3 46 GLN cc_start: 0.8579 (tp-100) cc_final: 0.7957 (tp-100) REVERT: 3 67 TYR cc_start: 0.9198 (m-80) cc_final: 0.8949 (m-10) REVERT: 3 72 ASP cc_start: 0.8956 (t0) cc_final: 0.8594 (t0) REVERT: 3 75 ASN cc_start: 0.9081 (m-40) cc_final: 0.8737 (m110) REVERT: 3 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7723 (tt0) REVERT: 3 82 LEU cc_start: 0.9082 (mt) cc_final: 0.8815 (mt) REVERT: 3 84 TYR cc_start: 0.9268 (m-80) cc_final: 0.8453 (m-80) REVERT: 3 85 LYS cc_start: 0.9152 (mttt) cc_final: 0.8821 (mttm) REVERT: 3 95 ASP cc_start: 0.9390 (t0) cc_final: 0.9030 (t0) REVERT: 3 135 LYS cc_start: 0.9227 (tttt) cc_final: 0.9007 (ttmm) REVERT: 3 161 MET cc_start: 0.8636 (ptm) cc_final: 0.8254 (ppp) REVERT: 3 162 GLU cc_start: 0.8650 (pm20) cc_final: 0.8355 (pm20) REVERT: 3 164 ASP cc_start: 0.8763 (p0) cc_final: 0.8555 (p0) REVERT: 3 167 ILE cc_start: 0.8392 (mt) cc_final: 0.7954 (mt) REVERT: 3 170 ASP cc_start: 0.9175 (m-30) cc_final: 0.8916 (m-30) REVERT: 3 182 LYS cc_start: 0.8699 (mttt) cc_final: 0.8021 (mtmt) REVERT: 3 201 LYS cc_start: 0.9208 (mttt) cc_final: 0.8846 (mtmm) REVERT: 4 46 GLN cc_start: 0.8553 (tp-100) cc_final: 0.7951 (tp-100) REVERT: 4 62 ASP cc_start: 0.8603 (t0) cc_final: 0.8238 (t70) REVERT: 4 75 ASN cc_start: 0.9070 (m-40) cc_final: 0.8741 (m110) REVERT: 4 80 GLU cc_start: 0.8422 (tt0) cc_final: 0.7668 (tt0) REVERT: 4 85 LYS cc_start: 0.9268 (mttt) cc_final: 0.9030 (mttm) REVERT: 4 95 ASP cc_start: 0.9391 (t0) cc_final: 0.9090 (t0) REVERT: 4 135 LYS cc_start: 0.9138 (tttt) cc_final: 0.8905 (ttmm) REVERT: 4 161 MET cc_start: 0.8576 (ptm) cc_final: 0.8108 (ppp) REVERT: 4 164 ASP cc_start: 0.8777 (p0) cc_final: 0.8564 (p0) REVERT: 4 167 ILE cc_start: 0.8267 (mt) cc_final: 0.7775 (mt) REVERT: 4 170 ASP cc_start: 0.9128 (m-30) cc_final: 0.8771 (m-30) REVERT: 4 182 LYS cc_start: 0.8779 (mttt) cc_final: 0.8255 (mtmt) REVERT: 4 201 LYS cc_start: 0.9049 (mttt) cc_final: 0.8565 (mtmm) REVERT: 4 226 LEU cc_start: 0.9205 (tp) cc_final: 0.8544 (tp) REVERT: 5 34 LYS cc_start: 0.6038 (mmtp) cc_final: 0.5765 (mttt) REVERT: 5 46 GLN cc_start: 0.8680 (tp-100) cc_final: 0.8016 (tp-100) REVERT: 5 62 ASP cc_start: 0.8587 (t0) cc_final: 0.8248 (t0) REVERT: 5 65 ASN cc_start: 0.9005 (t0) cc_final: 0.8627 (t0) REVERT: 5 67 TYR cc_start: 0.9257 (m-80) cc_final: 0.8670 (m-10) REVERT: 5 72 ASP cc_start: 0.9109 (t0) cc_final: 0.8859 (t0) REVERT: 5 80 GLU cc_start: 0.8428 (tt0) cc_final: 0.7782 (tt0) REVERT: 5 85 LYS cc_start: 0.9187 (mttt) cc_final: 0.8758 (mttm) REVERT: 5 90 TYR cc_start: 0.9001 (m-80) cc_final: 0.8666 (m-80) REVERT: 5 95 ASP cc_start: 0.9382 (t0) cc_final: 0.9062 (t0) REVERT: 5 162 GLU cc_start: 0.8506 (pm20) cc_final: 0.7644 (pm20) REVERT: 5 167 ILE cc_start: 0.8475 (mt) cc_final: 0.8013 (mt) REVERT: 5 170 ASP cc_start: 0.9153 (m-30) cc_final: 0.8802 (m-30) REVERT: 5 182 LYS cc_start: 0.8590 (mttt) cc_final: 0.7698 (ptpt) REVERT: 5 201 LYS cc_start: 0.9156 (mttt) cc_final: 0.8624 (mtmm) REVERT: 6 34 LYS cc_start: 0.6032 (mmtp) cc_final: 0.5762 (mttt) REVERT: 6 46 GLN cc_start: 0.8679 (tp-100) cc_final: 0.8016 (tp-100) REVERT: 6 62 ASP cc_start: 0.8578 (t0) cc_final: 0.8238 (t0) REVERT: 6 65 ASN cc_start: 0.8999 (t0) cc_final: 0.8631 (t0) REVERT: 6 67 TYR cc_start: 0.9253 (m-80) cc_final: 0.8667 (m-10) REVERT: 6 72 ASP cc_start: 0.9104 (t0) cc_final: 0.8858 (t0) REVERT: 6 80 GLU cc_start: 0.8426 (tt0) cc_final: 0.7783 (tt0) REVERT: 6 85 LYS cc_start: 0.9193 (mttt) cc_final: 0.8762 (mttm) REVERT: 6 95 ASP cc_start: 0.9384 (t0) cc_final: 0.9062 (t0) REVERT: 6 162 GLU cc_start: 0.8500 (pm20) cc_final: 0.7620 (pm20) REVERT: 6 167 ILE cc_start: 0.8475 (mt) cc_final: 0.8013 (mt) REVERT: 6 170 ASP cc_start: 0.9158 (m-30) cc_final: 0.8805 (m-30) REVERT: 6 182 LYS cc_start: 0.8587 (mttt) cc_final: 0.7698 (ptpt) REVERT: 6 201 LYS cc_start: 0.9157 (mttt) cc_final: 0.8630 (mtmm) REVERT: 7 34 LYS cc_start: 0.6035 (mmtp) cc_final: 0.5762 (mttt) REVERT: 7 46 GLN cc_start: 0.8683 (tp-100) cc_final: 0.7990 (tp-100) REVERT: 7 62 ASP cc_start: 0.8590 (t0) cc_final: 0.8250 (t0) REVERT: 7 65 ASN cc_start: 0.9013 (t0) cc_final: 0.8684 (t0) REVERT: 7 67 TYR cc_start: 0.9258 (m-80) cc_final: 0.8674 (m-10) REVERT: 7 72 ASP cc_start: 0.9106 (t0) cc_final: 0.8857 (t0) REVERT: 7 80 GLU cc_start: 0.8451 (tt0) cc_final: 0.7808 (tt0) REVERT: 7 85 LYS cc_start: 0.9189 (mttt) cc_final: 0.8740 (mttm) REVERT: 7 90 TYR cc_start: 0.9017 (m-80) cc_final: 0.8682 (m-80) REVERT: 7 95 ASP cc_start: 0.9392 (t0) cc_final: 0.9068 (t0) REVERT: 7 162 GLU cc_start: 0.8531 (pm20) cc_final: 0.7682 (pm20) REVERT: 7 167 ILE cc_start: 0.8467 (mt) cc_final: 0.8016 (mt) REVERT: 7 170 ASP cc_start: 0.9142 (m-30) cc_final: 0.8771 (m-30) REVERT: 7 182 LYS cc_start: 0.8571 (mttt) cc_final: 0.7685 (ptpt) REVERT: 7 201 LYS cc_start: 0.9142 (mttt) cc_final: 0.8603 (mtmm) REVERT: 8 34 LYS cc_start: 0.5985 (mmtp) cc_final: 0.5361 (mttt) REVERT: 8 46 GLN cc_start: 0.8636 (tp-100) cc_final: 0.7913 (tp-100) REVERT: 8 72 ASP cc_start: 0.9166 (t0) cc_final: 0.8786 (t0) REVERT: 8 75 ASN cc_start: 0.8997 (m-40) cc_final: 0.8776 (m-40) REVERT: 8 80 GLU cc_start: 0.8465 (tt0) cc_final: 0.7669 (tt0) REVERT: 8 84 TYR cc_start: 0.9236 (m-80) cc_final: 0.8665 (m-80) REVERT: 8 85 LYS cc_start: 0.9021 (mttt) cc_final: 0.8728 (mttm) REVERT: 8 88 ILE cc_start: 0.9271 (mt) cc_final: 0.8985 (tt) REVERT: 8 113 TYR cc_start: 0.9077 (t80) cc_final: 0.8398 (t80) REVERT: 8 161 MET cc_start: 0.8668 (ptm) cc_final: 0.8189 (ptm) REVERT: 8 162 GLU cc_start: 0.8670 (pm20) cc_final: 0.8412 (pm20) REVERT: 8 167 ILE cc_start: 0.8272 (mt) cc_final: 0.7804 (mt) REVERT: 8 170 ASP cc_start: 0.9171 (m-30) cc_final: 0.8784 (m-30) REVERT: 8 182 LYS cc_start: 0.8574 (mttt) cc_final: 0.7897 (mtmt) REVERT: 8 186 TYR cc_start: 0.9273 (t80) cc_final: 0.8952 (t80) REVERT: 8 192 SER cc_start: 0.9023 (p) cc_final: 0.8739 (p) REVERT: 8 201 LYS cc_start: 0.9160 (mttt) cc_final: 0.8727 (mtmm) REVERT: 8 226 LEU cc_start: 0.9189 (tp) cc_final: 0.8961 (tt) outliers start: 0 outliers final: 0 residues processed: 3796 average time/residue: 0.9117 time to fit residues: 5957.5039 Evaluate side-chains 3080 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3080 time to evaluate : 8.380 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1063 optimal weight: 10.0000 chunk 955 optimal weight: 8.9990 chunk 529 optimal weight: 10.0000 chunk 326 optimal weight: 7.9990 chunk 644 optimal weight: 9.9990 chunk 510 optimal weight: 7.9990 chunk 987 optimal weight: 50.0000 chunk 382 optimal weight: 20.0000 chunk 600 optimal weight: 5.9990 chunk 735 optimal weight: 30.0000 chunk 1144 optimal weight: 5.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 41 GLN A 47 HIS B 41 GLN B 47 HIS C 41 GLN C 47 HIS D 47 HIS ** D 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN E 47 HIS ** E 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 GLN F 47 HIS ** F 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 41 GLN G 47 HIS ** G 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 HIS ** H 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 41 GLN I 47 HIS J 47 HIS K 41 GLN K 47 HIS L 41 GLN L 47 HIS M 41 GLN M 47 HIS ** M 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 47 HIS ** N 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 41 GLN O 47 HIS ** O 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 HIS ** P 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 41 GLN Q 47 HIS R 41 GLN R 47 HIS S 41 GLN S 47 HIS T 41 GLN T 47 HIS U 41 GLN U 47 HIS V 47 HIS W 47 HIS ** W 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 41 GLN X 47 HIS ** X 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 47 HIS ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 47 HIS ** Z 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 41 GLN a 47 HIS ** a 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 GLN b 47 HIS c 41 GLN c 47 HIS ** c 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN d 47 HIS ** d 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 GLN e 47 HIS ** e 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 41 GLN f 47 HIS g 41 GLN g 47 HIS h 41 GLN h 47 HIS ** h 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 47 HIS ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 47 HIS ** j 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 47 HIS ** k 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 47 HIS ** l 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 41 GLN m 47 HIS n 41 GLN n 47 HIS ** n 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 41 GLN o 47 HIS ** o 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 41 GLN p 47 HIS q 41 GLN q 47 HIS r 47 HIS s 41 GLN s 47 HIS t 41 GLN t 47 HIS ** t 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 41 GLN u 47 HIS v 41 GLN v 47 HIS w 41 GLN w 47 HIS ** w 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 41 GLN x 47 HIS y 41 GLN y 47 HIS ** y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 41 GLN z 47 HIS 1 41 GLN 1 47 HIS 2 47 HIS 3 41 GLN 3 47 HIS ** 3 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 41 GLN 4 47 HIS 5 47 HIS ** 5 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 47 HIS ** 6 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 47 HIS ** 7 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 41 GLN 8 47 HIS ** 8 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 102 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.2164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.052 114120 Z= 0.447 Angle : 0.723 5.845 157320 Z= 0.397 Chirality : 0.046 0.179 17160 Planarity : 0.005 0.031 18360 Dihedral : 18.986 88.218 20520 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 4.57 % Allowed : 10.12 % Favored : 85.32 % 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: -3.04 (0.06), residues: 12660 helix: -4.16 (0.08), residues: 1080 sheet: -1.54 (0.06), residues: 5340 loop : -1.96 (0.06), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP T 110 HIS 0.008 0.002 HIS f 91 PHE 0.018 0.003 PHE P 92 TYR 0.025 0.002 TYR j 186 ARG 0.007 0.001 ARG k 183 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3904 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 3430 time to evaluate : 8.512 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: A 34 LYS cc_start: 0.6338 (mmtp) cc_final: 0.6133 (mttt) REVERT: A 43 GLN cc_start: 0.9310 (tp40) cc_final: 0.8678 (tm-30) REVERT: A 72 ASP cc_start: 0.8948 (t0) cc_final: 0.8728 (t0) REVERT: A 80 GLU cc_start: 0.8262 (tt0) cc_final: 0.7900 (tt0) REVERT: A 84 TYR cc_start: 0.8967 (m-80) cc_final: 0.8701 (m-80) REVERT: A 85 LYS cc_start: 0.8946 (mttt) cc_final: 0.8610 (mttm) REVERT: A 90 TYR cc_start: 0.9037 (m-80) cc_final: 0.8667 (m-10) REVERT: A 95 ASP cc_start: 0.9396 (t0) cc_final: 0.9151 (t0) REVERT: A 161 MET cc_start: 0.8272 (ptm) cc_final: 0.7973 (ptm) REVERT: A 167 ILE cc_start: 0.8448 (mt) cc_final: 0.7995 (mt) REVERT: A 170 ASP cc_start: 0.9165 (m-30) cc_final: 0.8895 (m-30) REVERT: A 182 LYS cc_start: 0.8712 (mttt) cc_final: 0.8098 (mtmt) REVERT: A 189 LYS cc_start: 0.8775 (mmtm) cc_final: 0.8529 (mmtp) REVERT: A 201 LYS cc_start: 0.9257 (mttt) cc_final: 0.8806 (mtmm) REVERT: B 43 GLN cc_start: 0.9259 (tp40) cc_final: 0.8676 (tm-30) REVERT: B 46 GLN cc_start: 0.8568 (tp-100) cc_final: 0.8188 (tm-30) REVERT: B 62 ASP cc_start: 0.8424 (t0) cc_final: 0.8052 (t0) REVERT: B 72 ASP cc_start: 0.9090 (t0) cc_final: 0.8879 (t0) REVERT: B 80 GLU cc_start: 0.8211 (tt0) cc_final: 0.7710 (tt0) REVERT: B 95 ASP cc_start: 0.9422 (t0) cc_final: 0.9100 (t0) REVERT: B 161 MET cc_start: 0.8339 (OUTLIER) cc_final: 0.7750 (ppp) REVERT: B 170 ASP cc_start: 0.9041 (m-30) cc_final: 0.8782 (m-30) REVERT: B 182 LYS cc_start: 0.8759 (mttt) cc_final: 0.8167 (mtmt) REVERT: B 201 LYS cc_start: 0.9184 (mttt) cc_final: 0.8787 (mtmm) REVERT: B 233 GLN cc_start: 0.8923 (pt0) cc_final: 0.8714 (pt0) REVERT: C 46 GLN cc_start: 0.8481 (tp-100) cc_final: 0.8251 (tm-30) REVERT: C 62 ASP cc_start: 0.8367 (t0) cc_final: 0.7874 (t70) REVERT: C 63 LEU cc_start: 0.9318 (tt) cc_final: 0.9111 (tp) REVERT: C 80 GLU cc_start: 0.8350 (tt0) cc_final: 0.7875 (tt0) REVERT: C 95 ASP cc_start: 0.9384 (t0) cc_final: 0.9075 (t0) REVERT: C 135 LYS cc_start: 0.9089 (tttt) cc_final: 0.8849 (ttmm) REVERT: C 164 ASP cc_start: 0.8804 (p0) cc_final: 0.8591 (p0) REVERT: C 170 ASP cc_start: 0.9101 (m-30) cc_final: 0.8797 (m-30) REVERT: C 182 LYS cc_start: 0.8747 (mttt) cc_final: 0.8364 (mtmt) REVERT: C 201 LYS cc_start: 0.9062 (mttt) cc_final: 0.8571 (mtmm) REVERT: D 34 LYS cc_start: 0.6295 (mmtp) cc_final: 0.6021 (mttt) REVERT: D 43 GLN cc_start: 0.9226 (tp40) cc_final: 0.7997 (tm-30) REVERT: D 44 THR cc_start: 0.9258 (p) cc_final: 0.8963 (p) REVERT: D 46 GLN cc_start: 0.8597 (tp-100) cc_final: 0.8213 (tm-30) REVERT: D 62 ASP cc_start: 0.8414 (t0) cc_final: 0.8141 (t0) REVERT: D 65 ASN cc_start: 0.9007 (t0) cc_final: 0.8410 (t0) REVERT: D 67 TYR cc_start: 0.9250 (m-80) cc_final: 0.8628 (m-10) REVERT: D 80 GLU cc_start: 0.8225 (tt0) cc_final: 0.7787 (tt0) REVERT: D 85 LYS cc_start: 0.8941 (mttt) cc_final: 0.8624 (mttm) REVERT: D 95 ASP cc_start: 0.9362 (t0) cc_final: 0.9128 (t70) REVERT: D 161 MET cc_start: 0.8282 (ptm) cc_final: 0.7392 (ppp) REVERT: D 162 GLU cc_start: 0.8663 (pm20) cc_final: 0.7652 (pm20) REVERT: D 170 ASP cc_start: 0.9148 (m-30) cc_final: 0.8795 (m-30) REVERT: D 182 LYS cc_start: 0.8625 (mttt) cc_final: 0.7745 (ptpt) REVERT: D 201 LYS cc_start: 0.9163 (mttt) cc_final: 0.8580 (mtmm) REVERT: E 34 LYS cc_start: 0.6197 (mmtp) cc_final: 0.5893 (mttt) REVERT: E 43 GLN cc_start: 0.9204 (tp40) cc_final: 0.8635 (tm-30) REVERT: E 46 GLN cc_start: 0.8594 (tp-100) cc_final: 0.8216 (tp40) REVERT: E 72 ASP cc_start: 0.9176 (t0) cc_final: 0.8784 (t0) REVERT: E 75 ASN cc_start: 0.9123 (m-40) cc_final: 0.8918 (m-40) REVERT: E 80 GLU cc_start: 0.8177 (tt0) cc_final: 0.7702 (tt0) REVERT: E 84 TYR cc_start: 0.9004 (m-80) cc_final: 0.8762 (m-80) REVERT: E 113 TYR cc_start: 0.9218 (t80) cc_final: 0.8471 (t80) REVERT: E 161 MET cc_start: 0.8433 (ptm) cc_final: 0.7730 (ppp) REVERT: E 162 GLU cc_start: 0.8753 (pm20) cc_final: 0.8377 (pm20) REVERT: E 170 ASP cc_start: 0.9120 (m-30) cc_final: 0.8755 (m-30) REVERT: E 182 LYS cc_start: 0.8622 (mttt) cc_final: 0.7954 (mtmt) REVERT: E 189 LYS cc_start: 0.8669 (mmtt) cc_final: 0.8469 (mmtp) REVERT: E 201 LYS cc_start: 0.9157 (mttt) cc_final: 0.8666 (mtmm) REVERT: F 34 LYS cc_start: 0.6334 (mmtp) cc_final: 0.6133 (mttt) REVERT: F 43 GLN cc_start: 0.9303 (tp40) cc_final: 0.8672 (tm-30) REVERT: F 72 ASP cc_start: 0.8946 (t0) cc_final: 0.8725 (t0) REVERT: F 80 GLU cc_start: 0.8237 (tt0) cc_final: 0.7884 (tt0) REVERT: F 84 TYR cc_start: 0.8966 (m-80) cc_final: 0.8700 (m-80) REVERT: F 85 LYS cc_start: 0.8949 (mttt) cc_final: 0.8615 (mttm) REVERT: F 90 TYR cc_start: 0.9025 (m-80) cc_final: 0.8654 (m-10) REVERT: F 95 ASP cc_start: 0.9397 (t0) cc_final: 0.9156 (t0) REVERT: F 161 MET cc_start: 0.8267 (ptm) cc_final: 0.7967 (ptm) REVERT: F 167 ILE cc_start: 0.8454 (mt) cc_final: 0.7999 (mt) REVERT: F 170 ASP cc_start: 0.9168 (m-30) cc_final: 0.8899 (m-30) REVERT: F 182 LYS cc_start: 0.8715 (mttt) cc_final: 0.8103 (mtmt) REVERT: F 189 LYS cc_start: 0.8777 (mmtm) cc_final: 0.8534 (mmtp) REVERT: F 201 LYS cc_start: 0.9251 (mttt) cc_final: 0.8808 (mtmm) REVERT: G 34 LYS cc_start: 0.6192 (mmtp) cc_final: 0.5888 (mttt) REVERT: G 43 GLN cc_start: 0.9186 (tp40) cc_final: 0.8622 (tm-30) REVERT: G 46 GLN cc_start: 0.8591 (tp-100) cc_final: 0.8161 (tp-100) REVERT: G 72 ASP cc_start: 0.9179 (t0) cc_final: 0.8778 (t0) REVERT: G 75 ASN cc_start: 0.9096 (m-40) cc_final: 0.8891 (m-40) REVERT: G 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7698 (tt0) REVERT: G 84 TYR cc_start: 0.8993 (m-80) cc_final: 0.8758 (m-80) REVERT: G 113 TYR cc_start: 0.9203 (t80) cc_final: 0.8462 (t80) REVERT: G 161 MET cc_start: 0.8421 (ptm) cc_final: 0.7742 (ppp) REVERT: G 162 GLU cc_start: 0.8755 (pm20) cc_final: 0.8391 (pm20) REVERT: G 167 ILE cc_start: 0.8331 (mt) cc_final: 0.7868 (mt) REVERT: G 170 ASP cc_start: 0.9121 (m-30) cc_final: 0.8761 (m-30) REVERT: G 182 LYS cc_start: 0.8625 (mttt) cc_final: 0.7958 (mtmt) REVERT: G 189 LYS cc_start: 0.8644 (mmtt) cc_final: 0.8441 (mmtp) REVERT: G 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8648 (mtmm) REVERT: H 34 LYS cc_start: 0.6301 (mmtp) cc_final: 0.6021 (mttt) REVERT: H 43 GLN cc_start: 0.9224 (tp40) cc_final: 0.7995 (tm-30) REVERT: H 44 THR cc_start: 0.9259 (p) cc_final: 0.8963 (p) REVERT: H 46 GLN cc_start: 0.8601 (tp-100) cc_final: 0.8212 (tm-30) REVERT: H 62 ASP cc_start: 0.8416 (t0) cc_final: 0.8142 (t0) REVERT: H 65 ASN cc_start: 0.8995 (t0) cc_final: 0.8413 (t0) REVERT: H 67 TYR cc_start: 0.9254 (m-80) cc_final: 0.8621 (m-10) REVERT: H 80 GLU cc_start: 0.8216 (tt0) cc_final: 0.7780 (tt0) REVERT: H 85 LYS cc_start: 0.8941 (mttt) cc_final: 0.8627 (mttm) REVERT: H 95 ASP cc_start: 0.9363 (t0) cc_final: 0.9129 (t70) REVERT: H 161 MET cc_start: 0.8284 (ptm) cc_final: 0.7398 (ppp) REVERT: H 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.7652 (pm20) REVERT: H 170 ASP cc_start: 0.9157 (m-30) cc_final: 0.8798 (m-30) REVERT: H 182 LYS cc_start: 0.8617 (mttt) cc_final: 0.7737 (ptpt) REVERT: H 201 LYS cc_start: 0.9165 (mttt) cc_final: 0.8583 (mtmm) REVERT: I 46 GLN cc_start: 0.8475 (tp-100) cc_final: 0.8260 (tm-30) REVERT: I 62 ASP cc_start: 0.8363 (t0) cc_final: 0.7872 (t70) REVERT: I 63 LEU cc_start: 0.9306 (tt) cc_final: 0.9100 (tp) REVERT: I 80 GLU cc_start: 0.8349 (tt0) cc_final: 0.7887 (tt0) REVERT: I 95 ASP cc_start: 0.9382 (t0) cc_final: 0.9078 (t0) REVERT: I 135 LYS cc_start: 0.9083 (tttt) cc_final: 0.8849 (ttmm) REVERT: I 164 ASP cc_start: 0.8810 (p0) cc_final: 0.8594 (p0) REVERT: I 170 ASP cc_start: 0.9101 (m-30) cc_final: 0.8796 (m-30) REVERT: I 182 LYS cc_start: 0.8739 (mttt) cc_final: 0.8369 (mtmt) REVERT: I 201 LYS cc_start: 0.9068 (mttt) cc_final: 0.8582 (mtmm) REVERT: J 43 GLN cc_start: 0.9256 (tp40) cc_final: 0.8681 (tm-30) REVERT: J 46 GLN cc_start: 0.8569 (tp-100) cc_final: 0.8191 (tm-30) REVERT: J 62 ASP cc_start: 0.8434 (t0) cc_final: 0.8060 (t0) REVERT: J 72 ASP cc_start: 0.9090 (t0) cc_final: 0.8871 (t0) REVERT: J 80 GLU cc_start: 0.8215 (tt0) cc_final: 0.7716 (tt0) REVERT: J 95 ASP cc_start: 0.9425 (t0) cc_final: 0.9103 (t0) REVERT: J 135 LYS cc_start: 0.9215 (tttt) cc_final: 0.9009 (ttmm) REVERT: J 161 MET cc_start: 0.8322 (OUTLIER) cc_final: 0.7702 (ppp) REVERT: J 170 ASP cc_start: 0.9056 (m-30) cc_final: 0.8765 (m-30) REVERT: J 182 LYS cc_start: 0.8761 (mttt) cc_final: 0.8158 (mtmt) REVERT: J 201 LYS cc_start: 0.9117 (mttt) cc_final: 0.8717 (mtmm) REVERT: J 233 GLN cc_start: 0.8923 (pt0) cc_final: 0.8702 (pt0) REVERT: K 46 GLN cc_start: 0.8465 (tp-100) cc_final: 0.8244 (tm-30) REVERT: K 62 ASP cc_start: 0.8375 (t0) cc_final: 0.7887 (t70) REVERT: K 63 LEU cc_start: 0.9312 (tt) cc_final: 0.9110 (tp) REVERT: K 80 GLU cc_start: 0.8338 (tt0) cc_final: 0.7880 (tt0) REVERT: K 95 ASP cc_start: 0.9389 (t0) cc_final: 0.9082 (t0) REVERT: K 135 LYS cc_start: 0.9094 (tttt) cc_final: 0.8853 (ttmm) REVERT: K 164 ASP cc_start: 0.8803 (p0) cc_final: 0.8588 (p0) REVERT: K 170 ASP cc_start: 0.9105 (m-30) cc_final: 0.8798 (m-30) REVERT: K 182 LYS cc_start: 0.8739 (mttt) cc_final: 0.8355 (mtmt) REVERT: K 201 LYS cc_start: 0.9070 (mttt) cc_final: 0.8585 (mtmm) REVERT: L 43 GLN cc_start: 0.9239 (tp40) cc_final: 0.8658 (tm-30) REVERT: L 46 GLN cc_start: 0.8584 (tp-100) cc_final: 0.8187 (tm-30) REVERT: L 62 ASP cc_start: 0.8429 (t0) cc_final: 0.8058 (t0) REVERT: L 72 ASP cc_start: 0.9095 (t0) cc_final: 0.8878 (t0) REVERT: L 80 GLU cc_start: 0.8232 (tt0) cc_final: 0.7718 (tt0) REVERT: L 95 ASP cc_start: 0.9419 (t0) cc_final: 0.9098 (t0) REVERT: L 161 MET cc_start: 0.8320 (OUTLIER) cc_final: 0.7763 (ppp) REVERT: L 170 ASP cc_start: 0.9029 (m-30) cc_final: 0.8728 (m-30) REVERT: L 182 LYS cc_start: 0.8734 (mttt) cc_final: 0.8145 (mtmt) REVERT: L 201 LYS cc_start: 0.9158 (mttt) cc_final: 0.8762 (mtmm) REVERT: L 226 LEU cc_start: 0.9159 (tp) cc_final: 0.8886 (tp) REVERT: L 233 GLN cc_start: 0.8916 (pt0) cc_final: 0.8692 (pt0) REVERT: M 34 LYS cc_start: 0.6218 (mmtp) cc_final: 0.5908 (mttt) REVERT: M 43 GLN cc_start: 0.9183 (tp40) cc_final: 0.8614 (tm-30) REVERT: M 46 GLN cc_start: 0.8591 (tp-100) cc_final: 0.8158 (tp-100) REVERT: M 72 ASP cc_start: 0.9187 (t0) cc_final: 0.8788 (t0) REVERT: M 75 ASN cc_start: 0.9110 (m-40) cc_final: 0.8905 (m-40) REVERT: M 80 GLU cc_start: 0.8209 (tt0) cc_final: 0.7737 (tt0) REVERT: M 84 TYR cc_start: 0.8993 (m-80) cc_final: 0.8755 (m-80) REVERT: M 113 TYR cc_start: 0.9206 (t80) cc_final: 0.8467 (t80) REVERT: M 161 MET cc_start: 0.8441 (ptm) cc_final: 0.7743 (ppp) REVERT: M 162 GLU cc_start: 0.8757 (pm20) cc_final: 0.8397 (pm20) REVERT: M 170 ASP cc_start: 0.9126 (m-30) cc_final: 0.8761 (m-30) REVERT: M 182 LYS cc_start: 0.8617 (mttt) cc_final: 0.7949 (mtmt) REVERT: M 189 LYS cc_start: 0.8636 (mmtt) cc_final: 0.8433 (mmtp) REVERT: M 201 LYS cc_start: 0.9146 (mttt) cc_final: 0.8655 (mtmm) REVERT: N 34 LYS cc_start: 0.6303 (mmtp) cc_final: 0.6025 (mttt) REVERT: N 43 GLN cc_start: 0.9228 (tp40) cc_final: 0.7997 (tm-30) REVERT: N 44 THR cc_start: 0.9257 (p) cc_final: 0.8961 (p) REVERT: N 46 GLN cc_start: 0.8601 (tp-100) cc_final: 0.8216 (tm-30) REVERT: N 62 ASP cc_start: 0.8413 (t0) cc_final: 0.8141 (t0) REVERT: N 65 ASN cc_start: 0.8994 (t0) cc_final: 0.8420 (t0) REVERT: N 67 TYR cc_start: 0.9250 (m-80) cc_final: 0.8643 (m-10) REVERT: N 80 GLU cc_start: 0.8218 (tt0) cc_final: 0.7784 (tt0) REVERT: N 85 LYS cc_start: 0.8948 (mttt) cc_final: 0.8625 (mttm) REVERT: N 95 ASP cc_start: 0.9360 (t0) cc_final: 0.9132 (t70) REVERT: N 161 MET cc_start: 0.8287 (ptm) cc_final: 0.7411 (ppp) REVERT: N 162 GLU cc_start: 0.8665 (pm20) cc_final: 0.7657 (pm20) REVERT: N 170 ASP cc_start: 0.9146 (m-30) cc_final: 0.8791 (m-30) REVERT: N 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.7742 (ptpt) REVERT: N 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8587 (mtmm) REVERT: O 34 LYS cc_start: 0.6209 (mmtp) cc_final: 0.5901 (mttt) REVERT: O 43 GLN cc_start: 0.9199 (tp40) cc_final: 0.8627 (tm-30) REVERT: O 46 GLN cc_start: 0.8590 (tp-100) cc_final: 0.8208 (tp40) REVERT: O 72 ASP cc_start: 0.9186 (t0) cc_final: 0.8896 (t0) REVERT: O 75 ASN cc_start: 0.9120 (m-40) cc_final: 0.8913 (m-40) REVERT: O 80 GLU cc_start: 0.8181 (tt0) cc_final: 0.7700 (tt0) REVERT: O 84 TYR cc_start: 0.8996 (m-80) cc_final: 0.8759 (m-80) REVERT: O 113 TYR cc_start: 0.9212 (t80) cc_final: 0.8463 (t80) REVERT: O 161 MET cc_start: 0.8436 (ptm) cc_final: 0.7736 (ppp) REVERT: O 162 GLU cc_start: 0.8762 (pm20) cc_final: 0.8391 (pm20) REVERT: O 167 ILE cc_start: 0.8296 (mt) cc_final: 0.7843 (mt) REVERT: O 170 ASP cc_start: 0.9116 (m-30) cc_final: 0.8751 (m-30) REVERT: O 182 LYS cc_start: 0.8601 (mttt) cc_final: 0.7934 (mtmt) REVERT: O 189 LYS cc_start: 0.8644 (mmtt) cc_final: 0.8440 (mmtp) REVERT: O 201 LYS cc_start: 0.9156 (mttt) cc_final: 0.8667 (mtmm) REVERT: P 34 LYS cc_start: 0.6297 (mmtp) cc_final: 0.6017 (mttt) REVERT: P 43 GLN cc_start: 0.9240 (tp40) cc_final: 0.8599 (tm-30) REVERT: P 46 GLN cc_start: 0.8606 (tp-100) cc_final: 0.8221 (tm-30) REVERT: P 62 ASP cc_start: 0.8412 (t0) cc_final: 0.8143 (t0) REVERT: P 65 ASN cc_start: 0.8994 (t0) cc_final: 0.8422 (t0) REVERT: P 67 TYR cc_start: 0.9256 (m-80) cc_final: 0.8642 (m-10) REVERT: P 80 GLU cc_start: 0.8225 (tt0) cc_final: 0.7788 (tt0) REVERT: P 85 LYS cc_start: 0.8936 (mttt) cc_final: 0.8625 (mttm) REVERT: P 95 ASP cc_start: 0.9356 (t0) cc_final: 0.9126 (t70) REVERT: P 161 MET cc_start: 0.8275 (ptm) cc_final: 0.7397 (ppp) REVERT: P 162 GLU cc_start: 0.8666 (pm20) cc_final: 0.7649 (pm20) REVERT: P 170 ASP cc_start: 0.9158 (m-30) cc_final: 0.8800 (m-30) REVERT: P 182 LYS cc_start: 0.8618 (mttt) cc_final: 0.7737 (ptpt) REVERT: P 201 LYS cc_start: 0.9169 (mttt) cc_final: 0.8590 (mtmm) REVERT: Q 46 GLN cc_start: 0.8469 (tp-100) cc_final: 0.8256 (tm-30) REVERT: Q 62 ASP cc_start: 0.8361 (t0) cc_final: 0.7870 (t70) REVERT: Q 63 LEU cc_start: 0.9304 (tt) cc_final: 0.9100 (tp) REVERT: Q 80 GLU cc_start: 0.8342 (tt0) cc_final: 0.7888 (tt0) REVERT: Q 95 ASP cc_start: 0.9382 (t0) cc_final: 0.9078 (t0) REVERT: Q 135 LYS cc_start: 0.9084 (tttt) cc_final: 0.8856 (ttmm) REVERT: Q 164 ASP cc_start: 0.8812 (p0) cc_final: 0.8592 (p0) REVERT: Q 170 ASP cc_start: 0.9103 (m-30) cc_final: 0.8795 (m-30) REVERT: Q 182 LYS cc_start: 0.8741 (mttt) cc_final: 0.8371 (mtmt) REVERT: Q 201 LYS cc_start: 0.9083 (mttt) cc_final: 0.8598 (mtmm) REVERT: R 43 GLN cc_start: 0.9256 (tp40) cc_final: 0.8682 (tm-30) REVERT: R 46 GLN cc_start: 0.8572 (tp-100) cc_final: 0.8185 (tm-30) REVERT: R 62 ASP cc_start: 0.8431 (t0) cc_final: 0.8062 (t0) REVERT: R 72 ASP cc_start: 0.9093 (t0) cc_final: 0.8880 (t0) REVERT: R 80 GLU cc_start: 0.8220 (tt0) cc_final: 0.7714 (tt0) REVERT: R 95 ASP cc_start: 0.9423 (t0) cc_final: 0.9103 (t0) REVERT: R 161 MET cc_start: 0.8341 (OUTLIER) cc_final: 0.7745 (ppp) REVERT: R 170 ASP cc_start: 0.9044 (m-30) cc_final: 0.8784 (m-30) REVERT: R 182 LYS cc_start: 0.8760 (mttt) cc_final: 0.8165 (mtmt) REVERT: R 201 LYS cc_start: 0.9174 (mttt) cc_final: 0.8785 (mtmm) REVERT: R 233 GLN cc_start: 0.8926 (pt0) cc_final: 0.8716 (pt0) REVERT: S 43 GLN cc_start: 0.9266 (tp40) cc_final: 0.8686 (tm-30) REVERT: S 46 GLN cc_start: 0.8567 (tp-100) cc_final: 0.8185 (tm-30) REVERT: S 62 ASP cc_start: 0.8431 (t0) cc_final: 0.8057 (t0) REVERT: S 72 ASP cc_start: 0.9087 (t0) cc_final: 0.8869 (t0) REVERT: S 80 GLU cc_start: 0.8217 (tt0) cc_final: 0.7716 (tt0) REVERT: S 95 ASP cc_start: 0.9425 (t0) cc_final: 0.9104 (t0) REVERT: S 135 LYS cc_start: 0.9208 (tttt) cc_final: 0.9008 (ttmm) REVERT: S 161 MET cc_start: 0.8314 (OUTLIER) cc_final: 0.7693 (ppp) REVERT: S 170 ASP cc_start: 0.9057 (m-30) cc_final: 0.8763 (m-30) REVERT: S 182 LYS cc_start: 0.8749 (mttt) cc_final: 0.8147 (mtmt) REVERT: S 201 LYS cc_start: 0.9157 (mttt) cc_final: 0.8758 (mtmm) REVERT: S 233 GLN cc_start: 0.8918 (pt0) cc_final: 0.8702 (pt0) REVERT: T 46 GLN cc_start: 0.8463 (tp-100) cc_final: 0.8262 (tm-30) REVERT: T 62 ASP cc_start: 0.8379 (t0) cc_final: 0.7893 (t70) REVERT: T 63 LEU cc_start: 0.9314 (tt) cc_final: 0.9111 (tp) REVERT: T 80 GLU cc_start: 0.8352 (tt0) cc_final: 0.7889 (tt0) REVERT: T 95 ASP cc_start: 0.9373 (t0) cc_final: 0.9074 (t0) REVERT: T 135 LYS cc_start: 0.9085 (tttt) cc_final: 0.8851 (ttmm) REVERT: T 164 ASP cc_start: 0.8801 (p0) cc_final: 0.8586 (p0) REVERT: T 170 ASP cc_start: 0.9099 (m-30) cc_final: 0.8799 (m-30) REVERT: T 182 LYS cc_start: 0.8772 (mttt) cc_final: 0.8394 (mtmt) REVERT: T 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8577 (mtmm) REVERT: U 43 GLN cc_start: 0.9256 (tp40) cc_final: 0.8674 (tm-30) REVERT: U 46 GLN cc_start: 0.8582 (tp-100) cc_final: 0.8190 (tm-30) REVERT: U 62 ASP cc_start: 0.8434 (t0) cc_final: 0.8064 (t0) REVERT: U 72 ASP cc_start: 0.9089 (t0) cc_final: 0.8876 (t0) REVERT: U 80 GLU cc_start: 0.8222 (tt0) cc_final: 0.7717 (tt0) REVERT: U 95 ASP cc_start: 0.9427 (t0) cc_final: 0.9107 (t0) REVERT: U 161 MET cc_start: 0.8303 (OUTLIER) cc_final: 0.7695 (ppp) REVERT: U 170 ASP cc_start: 0.9029 (m-30) cc_final: 0.8738 (m-30) REVERT: U 182 LYS cc_start: 0.8767 (mttt) cc_final: 0.8171 (mtmt) REVERT: U 201 LYS cc_start: 0.9169 (mttt) cc_final: 0.8775 (mtmm) REVERT: U 233 GLN cc_start: 0.8920 (pt0) cc_final: 0.8710 (pt0) REVERT: V 46 GLN cc_start: 0.8472 (tp-100) cc_final: 0.8245 (tm-30) REVERT: V 62 ASP cc_start: 0.8376 (t0) cc_final: 0.7878 (t70) REVERT: V 63 LEU cc_start: 0.9327 (tt) cc_final: 0.9121 (tp) REVERT: V 80 GLU cc_start: 0.8345 (tt0) cc_final: 0.7877 (tt0) REVERT: V 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9081 (t0) REVERT: V 135 LYS cc_start: 0.9087 (tttt) cc_final: 0.8844 (ttmm) REVERT: V 164 ASP cc_start: 0.8801 (p0) cc_final: 0.8588 (p0) REVERT: V 170 ASP cc_start: 0.9103 (m-30) cc_final: 0.8803 (m-30) REVERT: V 182 LYS cc_start: 0.8749 (mttt) cc_final: 0.8365 (mtmt) REVERT: V 201 LYS cc_start: 0.9073 (mttt) cc_final: 0.8586 (mtmm) REVERT: W 34 LYS cc_start: 0.6299 (mmtp) cc_final: 0.6020 (mttt) REVERT: W 43 GLN cc_start: 0.9228 (tp40) cc_final: 0.7999 (tm-30) REVERT: W 44 THR cc_start: 0.9261 (p) cc_final: 0.8965 (p) REVERT: W 46 GLN cc_start: 0.8603 (tp-100) cc_final: 0.8221 (tm-30) REVERT: W 62 ASP cc_start: 0.8412 (t0) cc_final: 0.8138 (t0) REVERT: W 65 ASN cc_start: 0.8999 (t0) cc_final: 0.8427 (t0) REVERT: W 67 TYR cc_start: 0.9250 (m-80) cc_final: 0.8640 (m-10) REVERT: W 80 GLU cc_start: 0.8221 (tt0) cc_final: 0.7785 (tt0) REVERT: W 85 LYS cc_start: 0.8949 (mttt) cc_final: 0.8635 (mttm) REVERT: W 95 ASP cc_start: 0.9360 (t0) cc_final: 0.9130 (t70) REVERT: W 161 MET cc_start: 0.8285 (ptm) cc_final: 0.7402 (ppp) REVERT: W 162 GLU cc_start: 0.8664 (pm20) cc_final: 0.7658 (pm20) REVERT: W 170 ASP cc_start: 0.9141 (m-30) cc_final: 0.8792 (m-30) REVERT: W 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.7750 (ptpt) REVERT: W 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8585 (mtmm) REVERT: X 34 LYS cc_start: 0.6225 (mmtp) cc_final: 0.5913 (mttt) REVERT: X 43 GLN cc_start: 0.9190 (tp40) cc_final: 0.8619 (tm-30) REVERT: X 46 GLN cc_start: 0.8590 (tp-100) cc_final: 0.8206 (tp40) REVERT: X 72 ASP cc_start: 0.9190 (t0) cc_final: 0.8894 (t0) REVERT: X 75 ASN cc_start: 0.9106 (m-40) cc_final: 0.8899 (m-40) REVERT: X 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7740 (tt0) REVERT: X 84 TYR cc_start: 0.8995 (m-80) cc_final: 0.8758 (m-80) REVERT: X 113 TYR cc_start: 0.9211 (t80) cc_final: 0.8466 (t80) REVERT: X 161 MET cc_start: 0.8447 (ptm) cc_final: 0.7748 (ppp) REVERT: X 162 GLU cc_start: 0.8760 (pm20) cc_final: 0.8392 (pm20) REVERT: X 167 ILE cc_start: 0.8308 (mt) cc_final: 0.7851 (mt) REVERT: X 170 ASP cc_start: 0.9123 (m-30) cc_final: 0.8756 (m-30) REVERT: X 182 LYS cc_start: 0.8614 (mttt) cc_final: 0.7943 (mtmt) REVERT: X 189 LYS cc_start: 0.8639 (mmtt) cc_final: 0.8435 (mmtp) REVERT: X 201 LYS cc_start: 0.9150 (mttt) cc_final: 0.8660 (mtmm) REVERT: Y 34 LYS cc_start: 0.6309 (mmtp) cc_final: 0.6026 (mttt) REVERT: Y 43 GLN cc_start: 0.9229 (tp40) cc_final: 0.8008 (tm-30) REVERT: Y 44 THR cc_start: 0.9242 (p) cc_final: 0.8946 (p) REVERT: Y 46 GLN cc_start: 0.8598 (tp-100) cc_final: 0.8222 (tm-30) REVERT: Y 62 ASP cc_start: 0.8414 (t0) cc_final: 0.8144 (t0) REVERT: Y 65 ASN cc_start: 0.8988 (t0) cc_final: 0.8425 (t0) REVERT: Y 67 TYR cc_start: 0.9253 (m-80) cc_final: 0.8642 (m-10) REVERT: Y 80 GLU cc_start: 0.8212 (tt0) cc_final: 0.7781 (tt0) REVERT: Y 85 LYS cc_start: 0.8942 (mttt) cc_final: 0.8632 (mttm) REVERT: Y 95 ASP cc_start: 0.9360 (t0) cc_final: 0.9106 (t70) REVERT: Y 161 MET cc_start: 0.8285 (ptm) cc_final: 0.7412 (ppp) REVERT: Y 162 GLU cc_start: 0.8662 (pm20) cc_final: 0.7650 (pm20) REVERT: Y 170 ASP cc_start: 0.9156 (m-30) cc_final: 0.8791 (m-30) REVERT: Y 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.7739 (ptpt) REVERT: Y 201 LYS cc_start: 0.9167 (mttt) cc_final: 0.8587 (mtmm) REVERT: Z 34 LYS cc_start: 0.6201 (mmtp) cc_final: 0.5901 (mttt) REVERT: Z 43 GLN cc_start: 0.9196 (tp40) cc_final: 0.8626 (tm-30) REVERT: Z 46 GLN cc_start: 0.8590 (tp-100) cc_final: 0.8211 (tp40) REVERT: Z 72 ASP cc_start: 0.9176 (t0) cc_final: 0.8781 (t0) REVERT: Z 75 ASN cc_start: 0.9125 (m-40) cc_final: 0.8917 (m-40) REVERT: Z 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7702 (tt0) REVERT: Z 84 TYR cc_start: 0.9004 (m-80) cc_final: 0.8774 (m-80) REVERT: Z 113 TYR cc_start: 0.9214 (t80) cc_final: 0.8469 (t80) REVERT: Z 161 MET cc_start: 0.8443 (ptm) cc_final: 0.7746 (ppp) REVERT: Z 162 GLU cc_start: 0.8757 (pm20) cc_final: 0.8388 (pm20) REVERT: Z 167 ILE cc_start: 0.8307 (mt) cc_final: 0.7851 (mt) REVERT: Z 170 ASP cc_start: 0.9115 (m-30) cc_final: 0.8750 (m-30) REVERT: Z 182 LYS cc_start: 0.8610 (mttt) cc_final: 0.7941 (mtmt) REVERT: Z 189 LYS cc_start: 0.8646 (mmtt) cc_final: 0.8439 (mmtp) REVERT: Z 201 LYS cc_start: 0.9157 (mttt) cc_final: 0.8667 (mtmm) REVERT: a 43 GLN cc_start: 0.9307 (tp40) cc_final: 0.8678 (tm-30) REVERT: a 72 ASP cc_start: 0.8960 (t0) cc_final: 0.8735 (t0) REVERT: a 80 GLU cc_start: 0.8268 (tt0) cc_final: 0.7900 (tt0) REVERT: a 84 TYR cc_start: 0.8971 (m-80) cc_final: 0.8701 (m-80) REVERT: a 85 LYS cc_start: 0.8911 (mttt) cc_final: 0.8582 (mttm) REVERT: a 95 ASP cc_start: 0.9401 (t0) cc_final: 0.9159 (t0) REVERT: a 161 MET cc_start: 0.8286 (ptm) cc_final: 0.7976 (ptm) REVERT: a 167 ILE cc_start: 0.8438 (mt) cc_final: 0.7987 (mt) REVERT: a 170 ASP cc_start: 0.9167 (m-30) cc_final: 0.8895 (m-30) REVERT: a 182 LYS cc_start: 0.8699 (mttt) cc_final: 0.8083 (mtmt) REVERT: a 189 LYS cc_start: 0.8759 (mmtm) cc_final: 0.8514 (mmtp) REVERT: a 201 LYS cc_start: 0.9255 (mttt) cc_final: 0.8799 (mtmm) REVERT: b 43 GLN cc_start: 0.9309 (tp40) cc_final: 0.8682 (tm-30) REVERT: b 72 ASP cc_start: 0.8948 (t0) cc_final: 0.8732 (t0) REVERT: b 80 GLU cc_start: 0.8245 (tt0) cc_final: 0.7891 (tt0) REVERT: b 84 TYR cc_start: 0.8966 (m-80) cc_final: 0.8698 (m-80) REVERT: b 85 LYS cc_start: 0.8941 (mttt) cc_final: 0.8608 (mttm) REVERT: b 95 ASP cc_start: 0.9400 (t0) cc_final: 0.9158 (t0) REVERT: b 161 MET cc_start: 0.8279 (ptm) cc_final: 0.7972 (ptm) REVERT: b 167 ILE cc_start: 0.8431 (mt) cc_final: 0.7981 (mt) REVERT: b 170 ASP cc_start: 0.9169 (m-30) cc_final: 0.8895 (m-30) REVERT: b 182 LYS cc_start: 0.8688 (mttt) cc_final: 0.8075 (mtmt) REVERT: b 189 LYS cc_start: 0.8766 (mmtm) cc_final: 0.8522 (mmtp) REVERT: b 201 LYS cc_start: 0.9257 (mttt) cc_final: 0.8810 (mtmm) REVERT: c 43 GLN cc_start: 0.9304 (tp40) cc_final: 0.8673 (tm-30) REVERT: c 72 ASP cc_start: 0.8948 (t0) cc_final: 0.8729 (t0) REVERT: c 80 GLU cc_start: 0.8239 (tt0) cc_final: 0.7881 (tt0) REVERT: c 84 TYR cc_start: 0.8970 (m-80) cc_final: 0.8702 (m-80) REVERT: c 85 LYS cc_start: 0.8939 (mttt) cc_final: 0.8607 (mttm) REVERT: c 95 ASP cc_start: 0.9400 (t0) cc_final: 0.9158 (t0) REVERT: c 161 MET cc_start: 0.8276 (ptm) cc_final: 0.7987 (ptm) REVERT: c 167 ILE cc_start: 0.8443 (mt) cc_final: 0.7992 (mt) REVERT: c 170 ASP cc_start: 0.9170 (m-30) cc_final: 0.8899 (m-30) REVERT: c 182 LYS cc_start: 0.8705 (mttt) cc_final: 0.8095 (mtmt) REVERT: c 189 LYS cc_start: 0.8767 (mmtm) cc_final: 0.8526 (mmtp) REVERT: c 201 LYS cc_start: 0.9256 (mttt) cc_final: 0.8811 (mtmm) REVERT: d 43 GLN cc_start: 0.9309 (tp40) cc_final: 0.8685 (tm-30) REVERT: d 72 ASP cc_start: 0.8945 (t0) cc_final: 0.8725 (t0) REVERT: d 80 GLU cc_start: 0.8241 (tt0) cc_final: 0.7883 (tt0) REVERT: d 84 TYR cc_start: 0.8968 (m-80) cc_final: 0.8699 (m-80) REVERT: d 85 LYS cc_start: 0.8930 (mttt) cc_final: 0.8604 (mttm) REVERT: d 95 ASP cc_start: 0.9402 (t0) cc_final: 0.9158 (t0) REVERT: d 161 MET cc_start: 0.8282 (ptm) cc_final: 0.7970 (ptm) REVERT: d 167 ILE cc_start: 0.8423 (mt) cc_final: 0.7973 (mt) REVERT: d 170 ASP cc_start: 0.9170 (m-30) cc_final: 0.8894 (m-30) REVERT: d 182 LYS cc_start: 0.8690 (mttt) cc_final: 0.8077 (mtmt) REVERT: d 189 LYS cc_start: 0.8766 (mmtm) cc_final: 0.8520 (mmtp) REVERT: d 201 LYS cc_start: 0.9251 (mttt) cc_final: 0.8806 (mtmm) REVERT: e 43 GLN cc_start: 0.9302 (tp40) cc_final: 0.8671 (tm-30) REVERT: e 72 ASP cc_start: 0.8946 (t0) cc_final: 0.8728 (t0) REVERT: e 80 GLU cc_start: 0.8257 (tt0) cc_final: 0.7894 (tt0) REVERT: e 84 TYR cc_start: 0.8966 (m-80) cc_final: 0.8698 (m-80) REVERT: e 85 LYS cc_start: 0.8939 (mttt) cc_final: 0.8604 (mttm) REVERT: e 95 ASP cc_start: 0.9400 (t0) cc_final: 0.9150 (t0) REVERT: e 161 MET cc_start: 0.8277 (ptm) cc_final: 0.7990 (ptm) REVERT: e 167 ILE cc_start: 0.8441 (mt) cc_final: 0.7993 (mt) REVERT: e 170 ASP cc_start: 0.9173 (m-30) cc_final: 0.8899 (m-30) REVERT: e 182 LYS cc_start: 0.8703 (mttt) cc_final: 0.8093 (mtmt) REVERT: e 189 LYS cc_start: 0.8767 (mmtm) cc_final: 0.8523 (mmtp) REVERT: e 201 LYS cc_start: 0.9257 (mttt) cc_final: 0.8807 (mtmm) REVERT: f 43 GLN cc_start: 0.9307 (tp40) cc_final: 0.8679 (tm-30) REVERT: f 72 ASP cc_start: 0.8950 (t0) cc_final: 0.8727 (t0) REVERT: f 80 GLU cc_start: 0.8254 (tt0) cc_final: 0.7890 (tt0) REVERT: f 84 TYR cc_start: 0.8965 (m-80) cc_final: 0.8698 (m-80) REVERT: f 85 LYS cc_start: 0.8941 (mttt) cc_final: 0.8617 (mttm) REVERT: f 95 ASP cc_start: 0.9400 (t0) cc_final: 0.9154 (t0) REVERT: f 161 MET cc_start: 0.8279 (ptm) cc_final: 0.7972 (ptm) REVERT: f 167 ILE cc_start: 0.8437 (mt) cc_final: 0.7990 (mt) REVERT: f 170 ASP cc_start: 0.9174 (m-30) cc_final: 0.8900 (m-30) REVERT: f 182 LYS cc_start: 0.8705 (mttt) cc_final: 0.8093 (mtmt) REVERT: f 189 LYS cc_start: 0.8774 (mmtm) cc_final: 0.8531 (mmtp) REVERT: f 201 LYS cc_start: 0.9260 (mttt) cc_final: 0.8805 (mtmm) REVERT: g 46 GLN cc_start: 0.8476 (tp-100) cc_final: 0.8249 (tm-30) REVERT: g 62 ASP cc_start: 0.8367 (t0) cc_final: 0.7874 (t70) REVERT: g 63 LEU cc_start: 0.9318 (tt) cc_final: 0.9113 (tp) REVERT: g 80 GLU cc_start: 0.8346 (tt0) cc_final: 0.7871 (tt0) REVERT: g 95 ASP cc_start: 0.9391 (t0) cc_final: 0.9082 (t0) REVERT: g 135 LYS cc_start: 0.9087 (tttt) cc_final: 0.8844 (ttmm) REVERT: g 164 ASP cc_start: 0.8811 (p0) cc_final: 0.8592 (p0) REVERT: g 170 ASP cc_start: 0.9110 (m-30) cc_final: 0.8801 (m-30) REVERT: g 182 LYS cc_start: 0.8746 (mttt) cc_final: 0.8363 (mtmt) REVERT: g 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8574 (mtmm) REVERT: h 34 LYS cc_start: 0.6223 (mmtp) cc_final: 0.5911 (mttt) REVERT: h 43 GLN cc_start: 0.9189 (tp40) cc_final: 0.8624 (tm-30) REVERT: h 46 GLN cc_start: 0.8591 (tp-100) cc_final: 0.8208 (tp40) REVERT: h 72 ASP cc_start: 0.9184 (t0) cc_final: 0.8789 (t0) REVERT: h 75 ASN cc_start: 0.9117 (m-40) cc_final: 0.8894 (m-40) REVERT: h 80 GLU cc_start: 0.8244 (tt0) cc_final: 0.7763 (tt0) REVERT: h 84 TYR cc_start: 0.9000 (m-80) cc_final: 0.8760 (m-80) REVERT: h 113 TYR cc_start: 0.9230 (t80) cc_final: 0.8509 (t80) REVERT: h 161 MET cc_start: 0.8440 (ptm) cc_final: 0.7747 (ppp) REVERT: h 162 GLU cc_start: 0.8746 (pm20) cc_final: 0.8381 (pm20) REVERT: h 167 ILE cc_start: 0.8322 (mt) cc_final: 0.7867 (mt) REVERT: h 170 ASP cc_start: 0.9121 (m-30) cc_final: 0.8756 (m-30) REVERT: h 182 LYS cc_start: 0.8629 (mttt) cc_final: 0.7958 (mtmt) REVERT: h 189 LYS cc_start: 0.8643 (mmtt) cc_final: 0.8439 (mmtp) REVERT: h 201 LYS cc_start: 0.9150 (mttt) cc_final: 0.8661 (mtmm) REVERT: i 34 LYS cc_start: 0.6311 (mmtp) cc_final: 0.6029 (mttt) REVERT: i 43 GLN cc_start: 0.9234 (tp40) cc_final: 0.8013 (tm-30) REVERT: i 44 THR cc_start: 0.9241 (p) cc_final: 0.8944 (p) REVERT: i 46 GLN cc_start: 0.8600 (tp-100) cc_final: 0.8225 (tm-30) REVERT: i 62 ASP cc_start: 0.8416 (t0) cc_final: 0.8145 (t0) REVERT: i 65 ASN cc_start: 0.8990 (t0) cc_final: 0.8437 (t0) REVERT: i 67 TYR cc_start: 0.9256 (m-80) cc_final: 0.8631 (m-10) REVERT: i 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7781 (tt0) REVERT: i 85 LYS cc_start: 0.8958 (mttt) cc_final: 0.8637 (mttm) REVERT: i 95 ASP cc_start: 0.9354 (t0) cc_final: 0.9117 (t70) REVERT: i 161 MET cc_start: 0.8265 (ptm) cc_final: 0.7410 (ppp) REVERT: i 162 GLU cc_start: 0.8652 (pm20) cc_final: 0.7643 (pm20) REVERT: i 170 ASP cc_start: 0.9155 (m-30) cc_final: 0.8802 (m-30) REVERT: i 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.7760 (ptpt) REVERT: i 201 LYS cc_start: 0.9160 (mttt) cc_final: 0.8570 (mtmm) REVERT: j 34 LYS cc_start: 0.6353 (mmtp) cc_final: 0.6067 (mttt) REVERT: j 43 GLN cc_start: 0.9238 (tp40) cc_final: 0.8022 (tm-30) REVERT: j 44 THR cc_start: 0.9242 (p) cc_final: 0.8943 (p) REVERT: j 46 GLN cc_start: 0.8584 (tp-100) cc_final: 0.8228 (tm-30) REVERT: j 62 ASP cc_start: 0.8423 (t0) cc_final: 0.8169 (t0) REVERT: j 65 ASN cc_start: 0.8974 (t0) cc_final: 0.8437 (t0) REVERT: j 67 TYR cc_start: 0.9254 (m-80) cc_final: 0.8642 (m-10) REVERT: j 80 GLU cc_start: 0.8195 (tt0) cc_final: 0.7779 (tt0) REVERT: j 85 LYS cc_start: 0.8970 (mttt) cc_final: 0.8659 (mttm) REVERT: j 95 ASP cc_start: 0.9354 (t0) cc_final: 0.9118 (t70) REVERT: j 161 MET cc_start: 0.8224 (ptm) cc_final: 0.7377 (ppp) REVERT: j 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.7658 (pm20) REVERT: j 170 ASP cc_start: 0.9133 (m-30) cc_final: 0.8763 (m-30) REVERT: j 182 LYS cc_start: 0.8644 (mttt) cc_final: 0.7762 (ptpt) REVERT: j 201 LYS cc_start: 0.9164 (mttt) cc_final: 0.8581 (mtmm) REVERT: k 34 LYS cc_start: 0.6305 (mmtp) cc_final: 0.6024 (mttt) REVERT: k 43 GLN cc_start: 0.9231 (tp40) cc_final: 0.8008 (tm-30) REVERT: k 44 THR cc_start: 0.9259 (p) cc_final: 0.8962 (p) REVERT: k 46 GLN cc_start: 0.8600 (tp-100) cc_final: 0.8225 (tm-30) REVERT: k 62 ASP cc_start: 0.8425 (t0) cc_final: 0.8153 (t0) REVERT: k 65 ASN cc_start: 0.8985 (t0) cc_final: 0.8440 (t0) REVERT: k 67 TYR cc_start: 0.9249 (m-80) cc_final: 0.8633 (m-10) REVERT: k 80 GLU cc_start: 0.8222 (tt0) cc_final: 0.7788 (tt0) REVERT: k 85 LYS cc_start: 0.8962 (mttt) cc_final: 0.8651 (mttm) REVERT: k 95 ASP cc_start: 0.9358 (t0) cc_final: 0.9116 (t70) REVERT: k 161 MET cc_start: 0.8270 (ptm) cc_final: 0.7417 (ppp) REVERT: k 162 GLU cc_start: 0.8660 (pm20) cc_final: 0.7650 (pm20) REVERT: k 170 ASP cc_start: 0.9154 (m-30) cc_final: 0.8800 (m-30) REVERT: k 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.7745 (ptpt) REVERT: k 201 LYS cc_start: 0.9170 (mttt) cc_final: 0.8585 (mtmm) REVERT: l 34 LYS cc_start: 0.6202 (mmtp) cc_final: 0.5895 (mttt) REVERT: l 43 GLN cc_start: 0.9178 (tp40) cc_final: 0.8614 (tm-30) REVERT: l 46 GLN cc_start: 0.8597 (tp-100) cc_final: 0.8165 (tp-100) REVERT: l 72 ASP cc_start: 0.9181 (t0) cc_final: 0.8789 (t0) REVERT: l 75 ASN cc_start: 0.9109 (m-40) cc_final: 0.8906 (m-40) REVERT: l 80 GLU cc_start: 0.8220 (tt0) cc_final: 0.7733 (tt0) REVERT: l 84 TYR cc_start: 0.8988 (m-80) cc_final: 0.8756 (m-80) REVERT: l 113 TYR cc_start: 0.9208 (t80) cc_final: 0.8472 (t80) REVERT: l 161 MET cc_start: 0.8449 (ptm) cc_final: 0.7735 (ppp) REVERT: l 162 GLU cc_start: 0.8760 (pm20) cc_final: 0.8382 (pm20) REVERT: l 167 ILE cc_start: 0.8304 (mt) cc_final: 0.7849 (mt) REVERT: l 170 ASP cc_start: 0.9113 (m-30) cc_final: 0.8749 (m-30) REVERT: l 182 LYS cc_start: 0.8609 (mttt) cc_final: 0.7942 (mtmt) REVERT: l 189 LYS cc_start: 0.8630 (mmtt) cc_final: 0.8425 (mmtp) REVERT: l 201 LYS cc_start: 0.9151 (mttt) cc_final: 0.8656 (mtmm) REVERT: m 62 ASP cc_start: 0.8360 (t0) cc_final: 0.7869 (t70) REVERT: m 63 LEU cc_start: 0.9295 (tt) cc_final: 0.9092 (tp) REVERT: m 80 GLU cc_start: 0.8345 (tt0) cc_final: 0.7877 (tt0) REVERT: m 95 ASP cc_start: 0.9374 (t0) cc_final: 0.9075 (t0) REVERT: m 135 LYS cc_start: 0.9092 (tttt) cc_final: 0.8862 (ttmm) REVERT: m 164 ASP cc_start: 0.8801 (p0) cc_final: 0.8586 (p0) REVERT: m 170 ASP cc_start: 0.9101 (m-30) cc_final: 0.8802 (m-30) REVERT: m 182 LYS cc_start: 0.8765 (mttt) cc_final: 0.8384 (mtmt) REVERT: m 201 LYS cc_start: 0.9078 (mttt) cc_final: 0.8591 (mtmm) REVERT: n 43 GLN cc_start: 0.9308 (tp40) cc_final: 0.8682 (tm-30) REVERT: n 72 ASP cc_start: 0.8938 (t0) cc_final: 0.8726 (t0) REVERT: n 80 GLU cc_start: 0.8231 (tt0) cc_final: 0.7884 (tt0) REVERT: n 84 TYR cc_start: 0.8963 (m-80) cc_final: 0.8697 (m-80) REVERT: n 85 LYS cc_start: 0.8931 (mttt) cc_final: 0.8606 (mttm) REVERT: n 95 ASP cc_start: 0.9407 (t0) cc_final: 0.9165 (t0) REVERT: n 161 MET cc_start: 0.8281 (ptm) cc_final: 0.7991 (ptm) REVERT: n 167 ILE cc_start: 0.8445 (mt) cc_final: 0.7993 (mt) REVERT: n 170 ASP cc_start: 0.9172 (m-30) cc_final: 0.8901 (m-30) REVERT: n 182 LYS cc_start: 0.8709 (mttt) cc_final: 0.8098 (mtmt) REVERT: n 189 LYS cc_start: 0.8767 (mmtm) cc_final: 0.8525 (mmtp) REVERT: n 201 LYS cc_start: 0.9241 (mttt) cc_final: 0.8796 (mtmm) REVERT: o 34 LYS cc_start: 0.6216 (mmtp) cc_final: 0.5909 (mttt) REVERT: o 43 GLN cc_start: 0.9199 (tp40) cc_final: 0.8629 (tm-30) REVERT: o 46 GLN cc_start: 0.8588 (tp-100) cc_final: 0.8207 (tp40) REVERT: o 72 ASP cc_start: 0.9184 (t0) cc_final: 0.8787 (t0) REVERT: o 75 ASN cc_start: 0.9123 (m-40) cc_final: 0.8916 (m-40) REVERT: o 80 GLU cc_start: 0.8206 (tt0) cc_final: 0.7735 (tt0) REVERT: o 84 TYR cc_start: 0.9005 (m-80) cc_final: 0.8763 (m-80) REVERT: o 113 TYR cc_start: 0.9226 (t80) cc_final: 0.8482 (t80) REVERT: o 161 MET cc_start: 0.8441 (ptm) cc_final: 0.7753 (ppp) REVERT: o 162 GLU cc_start: 0.8756 (pm20) cc_final: 0.8388 (pm20) REVERT: o 167 ILE cc_start: 0.8308 (mt) cc_final: 0.7853 (mt) REVERT: o 170 ASP cc_start: 0.9119 (m-30) cc_final: 0.8749 (m-30) REVERT: o 182 LYS cc_start: 0.8610 (mttt) cc_final: 0.7939 (mtmt) REVERT: o 189 LYS cc_start: 0.8657 (mmtt) cc_final: 0.8450 (mmtp) REVERT: o 201 LYS cc_start: 0.9155 (mttt) cc_final: 0.8668 (mtmm) REVERT: p 46 GLN cc_start: 0.8470 (tp-100) cc_final: 0.8249 (tm-30) REVERT: p 62 ASP cc_start: 0.8375 (t0) cc_final: 0.7883 (t70) REVERT: p 63 LEU cc_start: 0.9316 (tt) cc_final: 0.9109 (tp) REVERT: p 80 GLU cc_start: 0.8348 (tt0) cc_final: 0.7877 (tt0) REVERT: p 95 ASP cc_start: 0.9384 (t0) cc_final: 0.9080 (t0) REVERT: p 135 LYS cc_start: 0.9087 (tttt) cc_final: 0.8847 (ttmm) REVERT: p 164 ASP cc_start: 0.8806 (p0) cc_final: 0.8589 (p0) REVERT: p 170 ASP cc_start: 0.9104 (m-30) cc_final: 0.8800 (m-30) REVERT: p 182 LYS cc_start: 0.8757 (mttt) cc_final: 0.8374 (mtmt) REVERT: p 201 LYS cc_start: 0.9067 (mttt) cc_final: 0.8576 (mtmm) REVERT: q 43 GLN cc_start: 0.9263 (tp40) cc_final: 0.8689 (tm-30) REVERT: q 46 GLN cc_start: 0.8571 (tp-100) cc_final: 0.8187 (tm-30) REVERT: q 62 ASP cc_start: 0.8429 (t0) cc_final: 0.8057 (t0) REVERT: q 72 ASP cc_start: 0.9090 (t0) cc_final: 0.8879 (t0) REVERT: q 80 GLU cc_start: 0.8224 (tt0) cc_final: 0.7714 (tt0) REVERT: q 95 ASP cc_start: 0.9424 (t0) cc_final: 0.9102 (t0) REVERT: q 161 MET cc_start: 0.8303 (OUTLIER) cc_final: 0.7692 (ppp) REVERT: q 170 ASP cc_start: 0.9050 (m-30) cc_final: 0.8764 (m-30) REVERT: q 182 LYS cc_start: 0.8760 (mttt) cc_final: 0.8163 (mtmt) REVERT: q 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8779 (mtmm) REVERT: q 233 GLN cc_start: 0.8922 (pt0) cc_final: 0.8704 (pt0) REVERT: r 43 GLN cc_start: 0.9273 (tp40) cc_final: 0.8677 (tm-30) REVERT: r 46 GLN cc_start: 0.8573 (tp-100) cc_final: 0.8190 (tm-30) REVERT: r 62 ASP cc_start: 0.8435 (t0) cc_final: 0.8063 (t0) REVERT: r 72 ASP cc_start: 0.9087 (t0) cc_final: 0.8865 (t0) REVERT: r 80 GLU cc_start: 0.8219 (tt0) cc_final: 0.7720 (tt0) REVERT: r 95 ASP cc_start: 0.9423 (t0) cc_final: 0.9106 (t0) REVERT: r 161 MET cc_start: 0.8311 (OUTLIER) cc_final: 0.7704 (ppp) REVERT: r 170 ASP cc_start: 0.9051 (m-30) cc_final: 0.8759 (m-30) REVERT: r 182 LYS cc_start: 0.8768 (mttt) cc_final: 0.8163 (mtmt) REVERT: r 201 LYS cc_start: 0.9162 (mttt) cc_final: 0.8761 (mtmm) REVERT: r 233 GLN cc_start: 0.8919 (pt0) cc_final: 0.8701 (pt0) REVERT: s 43 GLN cc_start: 0.9263 (tp40) cc_final: 0.8689 (tm-30) REVERT: s 46 GLN cc_start: 0.8579 (tp-100) cc_final: 0.8189 (tm-30) REVERT: s 62 ASP cc_start: 0.8430 (t0) cc_final: 0.8061 (t0) REVERT: s 72 ASP cc_start: 0.9093 (t0) cc_final: 0.8878 (t0) REVERT: s 80 GLU cc_start: 0.8219 (tt0) cc_final: 0.7714 (tt0) REVERT: s 95 ASP cc_start: 0.9427 (t0) cc_final: 0.9105 (t0) REVERT: s 135 LYS cc_start: 0.9210 (tttt) cc_final: 0.9007 (ttmm) REVERT: s 161 MET cc_start: 0.8308 (OUTLIER) cc_final: 0.7691 (ppp) REVERT: s 170 ASP cc_start: 0.9024 (m-30) cc_final: 0.8746 (m-30) REVERT: s 182 LYS cc_start: 0.8763 (mttt) cc_final: 0.8165 (mtmt) REVERT: s 201 LYS cc_start: 0.9163 (mttt) cc_final: 0.8769 (mtmm) REVERT: s 233 GLN cc_start: 0.8925 (pt0) cc_final: 0.8708 (pt0) REVERT: t 34 LYS cc_start: 0.6202 (mmtp) cc_final: 0.5895 (mttt) REVERT: t 43 GLN cc_start: 0.9179 (tp40) cc_final: 0.8612 (tm-30) REVERT: t 46 GLN cc_start: 0.8590 (tp-100) cc_final: 0.8209 (tp40) REVERT: t 72 ASP cc_start: 0.9180 (t0) cc_final: 0.8785 (t0) REVERT: t 75 ASN cc_start: 0.9108 (m-40) cc_final: 0.8903 (m-40) REVERT: t 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7701 (tt0) REVERT: t 84 TYR cc_start: 0.8990 (m-80) cc_final: 0.8758 (m-80) REVERT: t 113 TYR cc_start: 0.9208 (t80) cc_final: 0.8468 (t80) REVERT: t 161 MET cc_start: 0.8437 (ptm) cc_final: 0.7733 (ppp) REVERT: t 162 GLU cc_start: 0.8758 (pm20) cc_final: 0.8382 (pm20) REVERT: t 167 ILE cc_start: 0.8318 (mt) cc_final: 0.7859 (mt) REVERT: t 170 ASP cc_start: 0.9121 (m-30) cc_final: 0.8757 (m-30) REVERT: t 182 LYS cc_start: 0.8622 (mttt) cc_final: 0.7953 (mtmt) REVERT: t 189 LYS cc_start: 0.8644 (mmtt) cc_final: 0.8440 (mmtp) REVERT: t 201 LYS cc_start: 0.9149 (mttt) cc_final: 0.8657 (mtmm) REVERT: u 62 ASP cc_start: 0.8361 (t0) cc_final: 0.7868 (t70) REVERT: u 63 LEU cc_start: 0.9308 (tt) cc_final: 0.9103 (tp) REVERT: u 80 GLU cc_start: 0.8343 (tt0) cc_final: 0.7885 (tt0) REVERT: u 95 ASP cc_start: 0.9375 (t0) cc_final: 0.9072 (t0) REVERT: u 135 LYS cc_start: 0.9085 (tttt) cc_final: 0.8846 (ttmm) REVERT: u 164 ASP cc_start: 0.8805 (p0) cc_final: 0.8591 (p0) REVERT: u 170 ASP cc_start: 0.9097 (m-30) cc_final: 0.8799 (m-30) REVERT: u 182 LYS cc_start: 0.8753 (mttt) cc_final: 0.8386 (mtmt) REVERT: u 201 LYS cc_start: 0.9077 (mttt) cc_final: 0.8594 (mtmm) REVERT: v 43 GLN cc_start: 0.9303 (tp40) cc_final: 0.8672 (tm-30) REVERT: v 72 ASP cc_start: 0.8930 (t0) cc_final: 0.8719 (t0) REVERT: v 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7888 (tt0) REVERT: v 84 TYR cc_start: 0.8957 (m-80) cc_final: 0.8693 (m-80) REVERT: v 85 LYS cc_start: 0.8968 (mttt) cc_final: 0.8634 (mttm) REVERT: v 95 ASP cc_start: 0.9405 (t0) cc_final: 0.9160 (t0) REVERT: v 161 MET cc_start: 0.8276 (ptm) cc_final: 0.7969 (ptm) REVERT: v 167 ILE cc_start: 0.8428 (mt) cc_final: 0.7982 (mt) REVERT: v 170 ASP cc_start: 0.9173 (m-30) cc_final: 0.8894 (m-30) REVERT: v 182 LYS cc_start: 0.8692 (mttt) cc_final: 0.8082 (mtmt) REVERT: v 189 LYS cc_start: 0.8783 (mmtm) cc_final: 0.8543 (mmtp) REVERT: v 201 LYS cc_start: 0.9250 (mttt) cc_final: 0.8811 (mtmm) REVERT: w 34 LYS cc_start: 0.6200 (mmtp) cc_final: 0.5893 (mttt) REVERT: w 43 GLN cc_start: 0.9193 (tp40) cc_final: 0.8628 (tm-30) REVERT: w 46 GLN cc_start: 0.8593 (tp-100) cc_final: 0.8162 (tp-100) REVERT: w 72 ASP cc_start: 0.9178 (t0) cc_final: 0.8785 (t0) REVERT: w 75 ASN cc_start: 0.9120 (m-40) cc_final: 0.8918 (m-40) REVERT: w 80 GLU cc_start: 0.8177 (tt0) cc_final: 0.7698 (tt0) REVERT: w 84 TYR cc_start: 0.8998 (m-80) cc_final: 0.8761 (m-80) REVERT: w 113 TYR cc_start: 0.9042 (t80) cc_final: 0.8648 (t80) REVERT: w 161 MET cc_start: 0.8436 (ptm) cc_final: 0.7745 (ppp) REVERT: w 162 GLU cc_start: 0.8756 (pm20) cc_final: 0.8388 (pm20) REVERT: w 167 ILE cc_start: 0.8301 (mt) cc_final: 0.7846 (mt) REVERT: w 170 ASP cc_start: 0.9111 (m-30) cc_final: 0.8742 (m-30) REVERT: w 182 LYS cc_start: 0.8607 (mttt) cc_final: 0.7944 (mtmt) REVERT: w 189 LYS cc_start: 0.8645 (mmtt) cc_final: 0.8442 (mmtp) REVERT: w 201 LYS cc_start: 0.9155 (mttt) cc_final: 0.8663 (mtmm) REVERT: x 46 GLN cc_start: 0.8475 (tp-100) cc_final: 0.8271 (tm-30) REVERT: x 62 ASP cc_start: 0.8356 (t0) cc_final: 0.7864 (t70) REVERT: x 63 LEU cc_start: 0.9299 (tt) cc_final: 0.9096 (tp) REVERT: x 80 GLU cc_start: 0.8342 (tt0) cc_final: 0.7882 (tt0) REVERT: x 95 ASP cc_start: 0.9381 (t0) cc_final: 0.9077 (t0) REVERT: x 135 LYS cc_start: 0.9086 (tttt) cc_final: 0.8860 (ttmm) REVERT: x 164 ASP cc_start: 0.8807 (p0) cc_final: 0.8589 (p0) REVERT: x 170 ASP cc_start: 0.9105 (m-30) cc_final: 0.8799 (m-30) REVERT: x 182 LYS cc_start: 0.8749 (mttt) cc_final: 0.8381 (mtmt) REVERT: x 201 LYS cc_start: 0.9075 (mttt) cc_final: 0.8591 (mtmm) REVERT: y 34 LYS cc_start: 0.6338 (mmtp) cc_final: 0.6136 (mttt) REVERT: y 43 GLN cc_start: 0.9306 (tp40) cc_final: 0.8674 (tm-30) REVERT: y 72 ASP cc_start: 0.8936 (t0) cc_final: 0.8720 (t0) REVERT: y 80 GLU cc_start: 0.8245 (tt0) cc_final: 0.7888 (tt0) REVERT: y 84 TYR cc_start: 0.8965 (m-80) cc_final: 0.8698 (m-80) REVERT: y 85 LYS cc_start: 0.8951 (mttt) cc_final: 0.8615 (mttm) REVERT: y 95 ASP cc_start: 0.9402 (t0) cc_final: 0.9158 (t0) REVERT: y 161 MET cc_start: 0.8279 (ptm) cc_final: 0.7992 (ptm) REVERT: y 167 ILE cc_start: 0.8437 (mt) cc_final: 0.7986 (mt) REVERT: y 170 ASP cc_start: 0.9172 (m-30) cc_final: 0.8897 (m-30) REVERT: y 182 LYS cc_start: 0.8705 (mttt) cc_final: 0.8095 (mtmt) REVERT: y 189 LYS cc_start: 0.8773 (mmtm) cc_final: 0.8531 (mmtp) REVERT: y 201 LYS cc_start: 0.9256 (mttt) cc_final: 0.8811 (mtmm) REVERT: z 43 GLN cc_start: 0.9243 (tp40) cc_final: 0.8682 (tm-30) REVERT: z 46 GLN cc_start: 0.8556 (tp-100) cc_final: 0.8161 (tm-30) REVERT: z 62 ASP cc_start: 0.8412 (t0) cc_final: 0.8031 (t0) REVERT: z 80 GLU cc_start: 0.8242 (tt0) cc_final: 0.7660 (tt0) REVERT: z 95 ASP cc_start: 0.9412 (t0) cc_final: 0.9090 (t0) REVERT: z 113 TYR cc_start: 0.9304 (t80) cc_final: 0.8811 (t80) REVERT: z 161 MET cc_start: 0.8403 (OUTLIER) cc_final: 0.7882 (ppp) REVERT: z 170 ASP cc_start: 0.9053 (m-30) cc_final: 0.8756 (m-30) REVERT: z 182 LYS cc_start: 0.8773 (mttt) cc_final: 0.8168 (mtmt) REVERT: z 201 LYS cc_start: 0.9109 (mttt) cc_final: 0.8638 (mtmm) REVERT: z 226 LEU cc_start: 0.9184 (tp) cc_final: 0.8934 (tp) REVERT: z 233 GLN cc_start: 0.8923 (pt0) cc_final: 0.8685 (pt0) REVERT: 1 43 GLN cc_start: 0.9260 (tp40) cc_final: 0.8679 (tm-30) REVERT: 1 46 GLN cc_start: 0.8577 (tp-100) cc_final: 0.8185 (tm-30) REVERT: 1 62 ASP cc_start: 0.8428 (t0) cc_final: 0.8060 (t0) REVERT: 1 72 ASP cc_start: 0.9088 (t0) cc_final: 0.8878 (t0) REVERT: 1 80 GLU cc_start: 0.8220 (tt0) cc_final: 0.7714 (tt0) REVERT: 1 95 ASP cc_start: 0.9427 (t0) cc_final: 0.9106 (t0) REVERT: 1 161 MET cc_start: 0.8345 (OUTLIER) cc_final: 0.7742 (ppp) REVERT: 1 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8751 (m-30) REVERT: 1 182 LYS cc_start: 0.8743 (mttt) cc_final: 0.8152 (mtmt) REVERT: 1 201 LYS cc_start: 0.9179 (mttt) cc_final: 0.8783 (mtmm) REVERT: 1 233 GLN cc_start: 0.8922 (pt0) cc_final: 0.8714 (pt0) REVERT: 2 43 GLN cc_start: 0.9251 (tp40) cc_final: 0.8669 (tm-30) REVERT: 2 46 GLN cc_start: 0.8576 (tp-100) cc_final: 0.8186 (tm-30) REVERT: 2 62 ASP cc_start: 0.8434 (t0) cc_final: 0.8066 (t0) REVERT: 2 72 ASP cc_start: 0.9093 (t0) cc_final: 0.8876 (t0) REVERT: 2 80 GLU cc_start: 0.8217 (tt0) cc_final: 0.7717 (tt0) REVERT: 2 95 ASP cc_start: 0.9425 (t0) cc_final: 0.9105 (t0) REVERT: 2 135 LYS cc_start: 0.9210 (tttt) cc_final: 0.9008 (ttmm) REVERT: 2 161 MET cc_start: 0.8312 (OUTLIER) cc_final: 0.7695 (ppp) REVERT: 2 170 ASP cc_start: 0.9055 (m-30) cc_final: 0.8765 (m-30) REVERT: 2 182 LYS cc_start: 0.8762 (mttt) cc_final: 0.8158 (mtmt) REVERT: 2 201 LYS cc_start: 0.9151 (mttt) cc_final: 0.8751 (mtmm) REVERT: 2 233 GLN cc_start: 0.8929 (pt0) cc_final: 0.8703 (pt0) REVERT: 3 43 GLN cc_start: 0.9309 (tp40) cc_final: 0.8682 (tm-30) REVERT: 3 72 ASP cc_start: 0.8942 (t0) cc_final: 0.8728 (t0) REVERT: 3 80 GLU cc_start: 0.8231 (tt0) cc_final: 0.7879 (tt0) REVERT: 3 84 TYR cc_start: 0.8967 (m-80) cc_final: 0.8702 (m-80) REVERT: 3 85 LYS cc_start: 0.8930 (mttt) cc_final: 0.8605 (mttm) REVERT: 3 95 ASP cc_start: 0.9402 (t0) cc_final: 0.9161 (t0) REVERT: 3 161 MET cc_start: 0.8283 (ptm) cc_final: 0.7973 (ptm) REVERT: 3 167 ILE cc_start: 0.8437 (mt) cc_final: 0.7986 (mt) REVERT: 3 170 ASP cc_start: 0.9169 (m-30) cc_final: 0.8897 (m-30) REVERT: 3 182 LYS cc_start: 0.8702 (mttt) cc_final: 0.8090 (mtmt) REVERT: 3 189 LYS cc_start: 0.8765 (mmtm) cc_final: 0.8523 (mmtp) REVERT: 3 201 LYS cc_start: 0.9253 (mttt) cc_final: 0.8809 (mtmm) REVERT: 4 46 GLN cc_start: 0.8456 (tp-100) cc_final: 0.8252 (tm-30) REVERT: 4 62 ASP cc_start: 0.8363 (t0) cc_final: 0.7874 (t70) REVERT: 4 63 LEU cc_start: 0.9304 (tt) cc_final: 0.9102 (tp) REVERT: 4 80 GLU cc_start: 0.8351 (tt0) cc_final: 0.7889 (tt0) REVERT: 4 95 ASP cc_start: 0.9386 (t0) cc_final: 0.9099 (t0) REVERT: 4 135 LYS cc_start: 0.9099 (tttt) cc_final: 0.8862 (ttmm) REVERT: 4 164 ASP cc_start: 0.8803 (p0) cc_final: 0.8584 (p0) REVERT: 4 170 ASP cc_start: 0.9110 (m-30) cc_final: 0.8793 (m-30) REVERT: 4 182 LYS cc_start: 0.8757 (mttt) cc_final: 0.8367 (mtmt) REVERT: 4 201 LYS cc_start: 0.9073 (mttt) cc_final: 0.8585 (mtmm) REVERT: 5 34 LYS cc_start: 0.6302 (mmtp) cc_final: 0.6022 (mttt) REVERT: 5 43 GLN cc_start: 0.9239 (tp40) cc_final: 0.8594 (tm-30) REVERT: 5 46 GLN cc_start: 0.8603 (tp-100) cc_final: 0.8222 (tm-30) REVERT: 5 62 ASP cc_start: 0.8424 (t0) cc_final: 0.8152 (t0) REVERT: 5 65 ASN cc_start: 0.8986 (t0) cc_final: 0.8412 (t0) REVERT: 5 67 TYR cc_start: 0.9255 (m-80) cc_final: 0.8634 (m-10) REVERT: 5 80 GLU cc_start: 0.8220 (tt0) cc_final: 0.7786 (tt0) REVERT: 5 85 LYS cc_start: 0.8948 (mttt) cc_final: 0.8636 (mttm) REVERT: 5 95 ASP cc_start: 0.9351 (t0) cc_final: 0.9126 (t70) REVERT: 5 161 MET cc_start: 0.8275 (ptm) cc_final: 0.7415 (ppp) REVERT: 5 162 GLU cc_start: 0.8652 (pm20) cc_final: 0.7644 (pm20) REVERT: 5 170 ASP cc_start: 0.9147 (m-30) cc_final: 0.8793 (m-30) REVERT: 5 182 LYS cc_start: 0.8635 (mttt) cc_final: 0.7752 (ptpt) REVERT: 5 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8588 (mtmm) REVERT: 6 34 LYS cc_start: 0.6299 (mmtp) cc_final: 0.6020 (mttt) REVERT: 6 43 GLN cc_start: 0.9235 (tp40) cc_final: 0.8015 (tm-30) REVERT: 6 44 THR cc_start: 0.9264 (p) cc_final: 0.8967 (p) REVERT: 6 46 GLN cc_start: 0.8598 (tp-100) cc_final: 0.8224 (tm-30) REVERT: 6 62 ASP cc_start: 0.8410 (t0) cc_final: 0.8138 (t0) REVERT: 6 65 ASN cc_start: 0.8987 (t0) cc_final: 0.8425 (t0) REVERT: 6 67 TYR cc_start: 0.9250 (m-80) cc_final: 0.8642 (m-10) REVERT: 6 80 GLU cc_start: 0.8210 (tt0) cc_final: 0.7781 (tt0) REVERT: 6 85 LYS cc_start: 0.8960 (mttt) cc_final: 0.8649 (mttm) REVERT: 6 95 ASP cc_start: 0.9356 (t0) cc_final: 0.9113 (t70) REVERT: 6 161 MET cc_start: 0.8266 (ptm) cc_final: 0.7419 (ppp) REVERT: 6 162 GLU cc_start: 0.8662 (pm20) cc_final: 0.7656 (pm20) REVERT: 6 170 ASP cc_start: 0.9152 (m-30) cc_final: 0.8798 (m-30) REVERT: 6 182 LYS cc_start: 0.8633 (mttt) cc_final: 0.7753 (ptpt) REVERT: 6 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8594 (mtmm) REVERT: 7 34 LYS cc_start: 0.6297 (mmtp) cc_final: 0.6018 (mttt) REVERT: 7 43 GLN cc_start: 0.9228 (tp40) cc_final: 0.8625 (tm-30) REVERT: 7 46 GLN cc_start: 0.8583 (tp-100) cc_final: 0.8198 (tm-30) REVERT: 7 62 ASP cc_start: 0.8410 (t0) cc_final: 0.8138 (t0) REVERT: 7 65 ASN cc_start: 0.9004 (t0) cc_final: 0.8443 (t0) REVERT: 7 67 TYR cc_start: 0.9249 (m-80) cc_final: 0.8643 (m-10) REVERT: 7 80 GLU cc_start: 0.8222 (tt0) cc_final: 0.7784 (tt0) REVERT: 7 85 LYS cc_start: 0.8952 (mttt) cc_final: 0.8626 (mttm) REVERT: 7 95 ASP cc_start: 0.9363 (t0) cc_final: 0.9130 (t70) REVERT: 7 161 MET cc_start: 0.8286 (ptm) cc_final: 0.7391 (ppp) REVERT: 7 162 GLU cc_start: 0.8667 (pm20) cc_final: 0.7655 (pm20) REVERT: 7 170 ASP cc_start: 0.9156 (m-30) cc_final: 0.8797 (m-30) REVERT: 7 182 LYS cc_start: 0.8617 (mttt) cc_final: 0.7736 (ptpt) REVERT: 7 201 LYS cc_start: 0.9162 (mttt) cc_final: 0.8578 (mtmm) REVERT: 8 34 LYS cc_start: 0.6198 (mmtp) cc_final: 0.5894 (mttt) REVERT: 8 43 GLN cc_start: 0.9177 (tp40) cc_final: 0.8608 (tm-30) REVERT: 8 46 GLN cc_start: 0.8592 (tp-100) cc_final: 0.8161 (tp-100) REVERT: 8 72 ASP cc_start: 0.9181 (t0) cc_final: 0.8888 (t0) REVERT: 8 75 ASN cc_start: 0.9096 (m-40) cc_final: 0.8890 (m-40) REVERT: 8 80 GLU cc_start: 0.8187 (tt0) cc_final: 0.7705 (tt0) REVERT: 8 84 TYR cc_start: 0.8988 (m-80) cc_final: 0.8755 (m-80) REVERT: 8 113 TYR cc_start: 0.9202 (t80) cc_final: 0.8459 (t80) REVERT: 8 161 MET cc_start: 0.8439 (ptm) cc_final: 0.7746 (ppp) REVERT: 8 162 GLU cc_start: 0.8759 (pm20) cc_final: 0.8394 (pm20) REVERT: 8 167 ILE cc_start: 0.8308 (mt) cc_final: 0.7851 (mt) REVERT: 8 170 ASP cc_start: 0.9116 (m-30) cc_final: 0.8753 (m-30) REVERT: 8 182 LYS cc_start: 0.8613 (mttt) cc_final: 0.7945 (mtmt) REVERT: 8 189 LYS cc_start: 0.8631 (mmtt) cc_final: 0.8426 (mmtp) REVERT: 8 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8653 (mtmm) outliers start: 474 outliers final: 337 residues processed: 3518 average time/residue: 0.9164 time to fit residues: 5631.3766 Evaluate side-chains 3527 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 349 poor density : 3178 time to evaluate : 8.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 192 SER Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 160 ASN Chi-restraints excluded: chain B residue 161 MET Chi-restraints excluded: chain B residue 186 TYR Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 211 ILE Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 41 GLN Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 192 SER Chi-restraints excluded: chain C residue 202 ASN Chi-restraints excluded: chain C residue 205 ASP Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain D residue 202 ASN Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 41 GLN Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 202 ASN Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 192 SER Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 41 GLN Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 108 VAL Chi-restraints excluded: chain G residue 202 ASN Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain H residue 202 ASN Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 41 GLN Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 192 SER Chi-restraints excluded: chain I residue 202 ASN Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 161 MET Chi-restraints excluded: chain J residue 186 TYR Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 211 ILE Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 41 GLN Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 192 SER Chi-restraints excluded: chain K residue 202 ASN Chi-restraints excluded: chain K residue 205 ASP Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 160 ASN Chi-restraints excluded: chain L residue 161 MET Chi-restraints excluded: chain L residue 186 TYR Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 41 GLN Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 202 ASN Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain N residue 202 ASN Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 41 GLN Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 108 VAL Chi-restraints excluded: chain O residue 202 ASN Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain O residue 211 ILE Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 202 ASN Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 41 GLN Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 192 SER Chi-restraints excluded: chain Q residue 202 ASN Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 160 ASN Chi-restraints excluded: chain R residue 161 MET Chi-restraints excluded: chain R residue 186 TYR Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 160 ASN Chi-restraints excluded: chain S residue 161 MET Chi-restraints excluded: chain S residue 186 TYR Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 41 GLN Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 192 SER Chi-restraints excluded: chain T residue 202 ASN Chi-restraints excluded: chain T residue 205 ASP Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 160 ASN Chi-restraints excluded: chain U residue 161 MET Chi-restraints excluded: chain U residue 186 TYR Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 192 SER Chi-restraints excluded: chain V residue 202 ASN Chi-restraints excluded: chain V residue 205 ASP Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain W residue 202 ASN Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 41 GLN Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain X residue 202 ASN Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 202 ASN Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 108 VAL Chi-restraints excluded: chain Z residue 202 ASN Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain Z residue 211 ILE Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 192 SER Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 108 VAL Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 192 SER Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 192 SER Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 192 SER Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 192 SER Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 108 VAL Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 192 SER Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 41 GLN Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 192 SER Chi-restraints excluded: chain g residue 202 ASN Chi-restraints excluded: chain g residue 205 ASP Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 41 GLN Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 202 ASN Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain h residue 211 ILE Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain i residue 202 ASN Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain j residue 202 ASN Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain k residue 202 ASN Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 108 VAL Chi-restraints excluded: chain l residue 202 ASN Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain l residue 211 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 41 GLN Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 192 SER Chi-restraints excluded: chain m residue 202 ASN Chi-restraints excluded: chain m residue 205 ASP Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 108 VAL Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 192 SER Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 41 GLN Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 108 VAL Chi-restraints excluded: chain o residue 202 ASN Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 211 ILE Chi-restraints excluded: chain p residue 36 ASP Chi-restraints excluded: chain p residue 41 GLN Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 192 SER Chi-restraints excluded: chain p residue 202 ASN Chi-restraints excluded: chain p residue 205 ASP Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 160 ASN Chi-restraints excluded: chain q residue 161 MET Chi-restraints excluded: chain q residue 186 TYR Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 211 ILE Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 160 ASN Chi-restraints excluded: chain r residue 161 MET Chi-restraints excluded: chain r residue 186 TYR Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain s residue 161 MET Chi-restraints excluded: chain s residue 186 TYR Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 41 GLN Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 108 VAL Chi-restraints excluded: chain t residue 202 ASN Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 41 GLN Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 192 SER Chi-restraints excluded: chain u residue 202 ASN Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 108 VAL Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 192 SER Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 41 GLN Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 108 VAL Chi-restraints excluded: chain w residue 202 ASN Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain w residue 211 ILE Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 41 GLN Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 192 SER Chi-restraints excluded: chain x residue 202 ASN Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 192 SER Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 160 ASN Chi-restraints excluded: chain z residue 161 MET Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 160 ASN Chi-restraints excluded: chain 1 residue 161 MET Chi-restraints excluded: chain 1 residue 186 TYR Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 211 ILE Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 160 ASN Chi-restraints excluded: chain 2 residue 161 MET Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 108 VAL Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 192 SER Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 41 GLN Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 185 ILE Chi-restraints excluded: chain 4 residue 192 SER Chi-restraints excluded: chain 4 residue 202 ASN Chi-restraints excluded: chain 4 residue 205 ASP Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 5 residue 202 ASN Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 202 ASN Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 7 residue 202 ASN Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 41 GLN Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 108 VAL Chi-restraints excluded: chain 8 residue 202 ASN Chi-restraints excluded: chain 8 residue 205 ASP Chi-restraints excluded: chain 8 residue 211 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 635 optimal weight: 10.0000 chunk 355 optimal weight: 6.9990 chunk 952 optimal weight: 2.9990 chunk 779 optimal weight: 4.9990 chunk 315 optimal weight: 30.0000 chunk 1146 optimal weight: 2.9990 chunk 1238 optimal weight: 5.9990 chunk 1020 optimal weight: 1.9990 chunk 1136 optimal weight: 8.9990 chunk 390 optimal weight: 3.9990 chunk 919 optimal weight: 5.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 41 GLN ** D 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 41 GLN ** E 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 41 GLN G 212 GLN ** H 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 41 GLN K 41 GLN M 41 GLN ** M 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 41 GLN ** O 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 41 GLN T 41 GLN ** W 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 41 GLN X 212 GLN ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 41 GLN h 41 GLN ** h 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 41 GLN ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 41 GLN ** m 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 41 GLN o 212 GLN p 41 GLN t 41 GLN t 212 GLN u 41 GLN ** u 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 41 GLN ** w 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 41 GLN ** y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 41 GLN ** 5 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 41 GLN ** 8 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8242 moved from start: 0.2787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 114120 Z= 0.235 Angle : 0.585 5.475 157320 Z= 0.321 Chirality : 0.042 0.155 17160 Planarity : 0.004 0.035 18360 Dihedral : 18.561 87.150 20520 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 3.71 % Allowed : 16.64 % Favored : 79.65 % 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: -2.48 (0.06), residues: 12660 helix: -3.50 (0.10), residues: 1080 sheet: -1.24 (0.06), residues: 5640 loop : -1.55 (0.06), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP f 110 HIS 0.006 0.002 HIS F 231 PHE 0.011 0.002 PHE S 190 TYR 0.019 0.002 TYR k 186 ARG 0.004 0.000 ARG k 183 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3756 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 385 poor density : 3371 time to evaluate : 8.565 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: A 43 GLN cc_start: 0.9278 (tp40) cc_final: 0.8686 (tm-30) REVERT: A 62 ASP cc_start: 0.8340 (t70) cc_final: 0.7947 (t0) REVERT: A 80 GLU cc_start: 0.8216 (tt0) cc_final: 0.7822 (tt0) REVERT: A 84 TYR cc_start: 0.8798 (m-80) cc_final: 0.8581 (m-80) REVERT: A 85 LYS cc_start: 0.8864 (mttt) cc_final: 0.8561 (mttm) REVERT: A 95 ASP cc_start: 0.9486 (t0) cc_final: 0.9237 (t0) REVERT: A 161 MET cc_start: 0.8189 (ptm) cc_final: 0.7820 (ppp) REVERT: A 162 GLU cc_start: 0.8793 (pm20) cc_final: 0.8426 (pm20) REVERT: A 170 ASP cc_start: 0.9132 (m-30) cc_final: 0.8875 (m-30) REVERT: A 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.8302 (mtmt) REVERT: A 189 LYS cc_start: 0.8666 (mmtm) cc_final: 0.8426 (mmtp) REVERT: A 201 LYS cc_start: 0.9159 (mttt) cc_final: 0.8682 (mtmm) REVERT: B 43 GLN cc_start: 0.9261 (tp40) cc_final: 0.8690 (tm-30) REVERT: B 62 ASP cc_start: 0.8366 (t0) cc_final: 0.7980 (t0) REVERT: B 80 GLU cc_start: 0.8223 (tt0) cc_final: 0.7799 (tt0) REVERT: B 84 TYR cc_start: 0.8866 (m-10) cc_final: 0.8553 (m-80) REVERT: B 95 ASP cc_start: 0.9449 (t0) cc_final: 0.9247 (t0) REVERT: B 161 MET cc_start: 0.8268 (ptm) cc_final: 0.7689 (ppp) REVERT: B 162 GLU cc_start: 0.8751 (pm20) cc_final: 0.8482 (pm20) REVERT: B 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.7924 (mtmt) REVERT: B 189 LYS cc_start: 0.8888 (mmtp) cc_final: 0.8633 (mmtp) REVERT: B 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8596 (mtmm) REVERT: C 62 ASP cc_start: 0.8313 (t0) cc_final: 0.7740 (t0) REVERT: C 63 LEU cc_start: 0.9291 (tt) cc_final: 0.9086 (tp) REVERT: C 80 GLU cc_start: 0.8325 (tt0) cc_final: 0.7921 (tt0) REVERT: C 84 TYR cc_start: 0.8846 (m-10) cc_final: 0.8480 (m-80) REVERT: C 95 ASP cc_start: 0.9398 (t0) cc_final: 0.9185 (t0) REVERT: C 135 LYS cc_start: 0.9059 (tttt) cc_final: 0.8830 (ttmm) REVERT: C 170 ASP cc_start: 0.9060 (m-30) cc_final: 0.8845 (m-30) REVERT: C 182 LYS cc_start: 0.8842 (mttt) cc_final: 0.8143 (mtmt) REVERT: C 201 LYS cc_start: 0.8955 (mttt) cc_final: 0.8386 (mtmm) REVERT: D 34 LYS cc_start: 0.6254 (mmtp) cc_final: 0.5982 (mttt) REVERT: D 43 GLN cc_start: 0.9239 (tp40) cc_final: 0.8040 (tm-30) REVERT: D 62 ASP cc_start: 0.8373 (t0) cc_final: 0.8164 (t0) REVERT: D 65 ASN cc_start: 0.9032 (t0) cc_final: 0.8429 (t0) REVERT: D 67 TYR cc_start: 0.9129 (m-80) cc_final: 0.8490 (m-10) REVERT: D 80 GLU cc_start: 0.8159 (tt0) cc_final: 0.7766 (tt0) REVERT: D 95 ASP cc_start: 0.9399 (t0) cc_final: 0.9176 (t70) REVERT: D 161 MET cc_start: 0.8209 (ptm) cc_final: 0.7411 (ppp) REVERT: D 162 GLU cc_start: 0.8660 (pm20) cc_final: 0.8111 (pm20) REVERT: D 170 ASP cc_start: 0.9112 (m-30) cc_final: 0.8849 (m-30) REVERT: D 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.7953 (mtmt) REVERT: D 201 LYS cc_start: 0.9056 (mttt) cc_final: 0.8468 (mtmm) REVERT: E 34 LYS cc_start: 0.6102 (mmtp) cc_final: 0.5819 (mttt) REVERT: E 46 GLN cc_start: 0.8443 (tp-100) cc_final: 0.8148 (tm-30) REVERT: E 72 ASP cc_start: 0.9140 (t0) cc_final: 0.8801 (t0) REVERT: E 75 ASN cc_start: 0.9081 (m-40) cc_final: 0.8851 (m-40) REVERT: E 80 GLU cc_start: 0.8066 (tt0) cc_final: 0.7619 (tt0) REVERT: E 84 TYR cc_start: 0.8927 (m-80) cc_final: 0.8645 (m-80) REVERT: E 113 TYR cc_start: 0.9257 (t80) cc_final: 0.8560 (t80) REVERT: E 161 MET cc_start: 0.8407 (ptm) cc_final: 0.7755 (ppp) REVERT: E 162 GLU cc_start: 0.8795 (pm20) cc_final: 0.8490 (pm20) REVERT: E 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8791 (m-30) REVERT: E 182 LYS cc_start: 0.8527 (mttt) cc_final: 0.7835 (mtmt) REVERT: E 189 LYS cc_start: 0.8622 (mmtt) cc_final: 0.8377 (mmtp) REVERT: E 201 LYS cc_start: 0.9107 (mttt) cc_final: 0.8636 (mtmm) REVERT: F 43 GLN cc_start: 0.9270 (tp40) cc_final: 0.8681 (tm-30) REVERT: F 62 ASP cc_start: 0.8343 (t70) cc_final: 0.7950 (t0) REVERT: F 80 GLU cc_start: 0.8199 (tt0) cc_final: 0.7810 (tt0) REVERT: F 84 TYR cc_start: 0.8802 (m-80) cc_final: 0.8584 (m-80) REVERT: F 85 LYS cc_start: 0.8865 (mttt) cc_final: 0.8561 (mttm) REVERT: F 95 ASP cc_start: 0.9483 (t0) cc_final: 0.9234 (t0) REVERT: F 161 MET cc_start: 0.8180 (ptm) cc_final: 0.7820 (ppp) REVERT: F 162 GLU cc_start: 0.8799 (pm20) cc_final: 0.8434 (pm20) REVERT: F 170 ASP cc_start: 0.9134 (m-30) cc_final: 0.8880 (m-30) REVERT: F 182 LYS cc_start: 0.8648 (mttt) cc_final: 0.8310 (mtmt) REVERT: F 189 LYS cc_start: 0.8666 (mmtm) cc_final: 0.8427 (mmtp) REVERT: F 201 LYS cc_start: 0.9155 (mttt) cc_final: 0.8687 (mtmm) REVERT: G 34 LYS cc_start: 0.6094 (mmtp) cc_final: 0.5811 (mttt) REVERT: G 46 GLN cc_start: 0.8439 (tp-100) cc_final: 0.8139 (tm-30) REVERT: G 72 ASP cc_start: 0.9157 (t0) cc_final: 0.8816 (t0) REVERT: G 75 ASN cc_start: 0.9066 (m-40) cc_final: 0.8838 (m-40) REVERT: G 80 GLU cc_start: 0.8079 (tt0) cc_final: 0.7621 (tt0) REVERT: G 84 TYR cc_start: 0.8915 (m-80) cc_final: 0.8640 (m-80) REVERT: G 113 TYR cc_start: 0.9243 (t80) cc_final: 0.8578 (t80) REVERT: G 161 MET cc_start: 0.8404 (ptm) cc_final: 0.7750 (ppp) REVERT: G 162 GLU cc_start: 0.8796 (pm20) cc_final: 0.8493 (pm20) REVERT: G 170 ASP cc_start: 0.9097 (m-30) cc_final: 0.8785 (m-30) REVERT: G 182 LYS cc_start: 0.8521 (mttt) cc_final: 0.7829 (mtmt) REVERT: G 189 LYS cc_start: 0.8601 (mmtt) cc_final: 0.8352 (mmtp) REVERT: G 201 LYS cc_start: 0.9094 (mttt) cc_final: 0.8618 (mtmm) REVERT: H 34 LYS cc_start: 0.6256 (mmtp) cc_final: 0.5982 (mttt) REVERT: H 43 GLN cc_start: 0.9236 (tp40) cc_final: 0.8037 (tm-30) REVERT: H 62 ASP cc_start: 0.8374 (t0) cc_final: 0.8165 (t0) REVERT: H 65 ASN cc_start: 0.9019 (t0) cc_final: 0.8441 (t0) REVERT: H 67 TYR cc_start: 0.9093 (m-80) cc_final: 0.8480 (m-10) REVERT: H 80 GLU cc_start: 0.8153 (tt0) cc_final: 0.7763 (tt0) REVERT: H 95 ASP cc_start: 0.9383 (t0) cc_final: 0.9166 (t70) REVERT: H 161 MET cc_start: 0.8207 (ptm) cc_final: 0.7412 (ppp) REVERT: H 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.8109 (pm20) REVERT: H 170 ASP cc_start: 0.9110 (m-30) cc_final: 0.8846 (m-30) REVERT: H 182 LYS cc_start: 0.8632 (mttt) cc_final: 0.7944 (mtmt) REVERT: H 201 LYS cc_start: 0.9056 (mttt) cc_final: 0.8472 (mtmm) REVERT: I 62 ASP cc_start: 0.8320 (t0) cc_final: 0.7750 (t0) REVERT: I 80 GLU cc_start: 0.8325 (tt0) cc_final: 0.7932 (tt0) REVERT: I 84 TYR cc_start: 0.8806 (m-10) cc_final: 0.8446 (m-80) REVERT: I 95 ASP cc_start: 0.9371 (t0) cc_final: 0.9160 (t0) REVERT: I 135 LYS cc_start: 0.9059 (tttt) cc_final: 0.8833 (ttmm) REVERT: I 170 ASP cc_start: 0.9058 (m-30) cc_final: 0.8840 (m-30) REVERT: I 182 LYS cc_start: 0.8811 (mttt) cc_final: 0.8155 (mtmt) REVERT: I 201 LYS cc_start: 0.8962 (mttt) cc_final: 0.8397 (mtmm) REVERT: J 43 GLN cc_start: 0.9266 (tp40) cc_final: 0.8699 (tm-30) REVERT: J 62 ASP cc_start: 0.8391 (t0) cc_final: 0.8045 (t0) REVERT: J 80 GLU cc_start: 0.8236 (tt0) cc_final: 0.7810 (tt0) REVERT: J 84 TYR cc_start: 0.8854 (m-10) cc_final: 0.8541 (m-80) REVERT: J 95 ASP cc_start: 0.9448 (t0) cc_final: 0.9242 (t0) REVERT: J 161 MET cc_start: 0.8277 (ptm) cc_final: 0.7682 (ppp) REVERT: J 162 GLU cc_start: 0.8755 (pm20) cc_final: 0.8490 (pm20) REVERT: J 170 ASP cc_start: 0.9037 (m-30) cc_final: 0.8812 (m-30) REVERT: J 182 LYS cc_start: 0.8656 (mttt) cc_final: 0.7926 (mtmt) REVERT: J 189 LYS cc_start: 0.8883 (mmtp) cc_final: 0.8627 (mmtp) REVERT: J 201 LYS cc_start: 0.9113 (mttt) cc_final: 0.8548 (mtmm) REVERT: K 62 ASP cc_start: 0.8319 (t0) cc_final: 0.7750 (t0) REVERT: K 63 LEU cc_start: 0.9287 (tt) cc_final: 0.9086 (tp) REVERT: K 80 GLU cc_start: 0.8312 (tt0) cc_final: 0.7921 (tt0) REVERT: K 84 TYR cc_start: 0.8837 (m-10) cc_final: 0.8468 (m-80) REVERT: K 95 ASP cc_start: 0.9404 (t0) cc_final: 0.9189 (t0) REVERT: K 135 LYS cc_start: 0.9068 (tttt) cc_final: 0.8823 (ttmm) REVERT: K 170 ASP cc_start: 0.9067 (m-30) cc_final: 0.8847 (m-30) REVERT: K 182 LYS cc_start: 0.8833 (mttt) cc_final: 0.8147 (mtmt) REVERT: K 201 LYS cc_start: 0.8964 (mttt) cc_final: 0.8402 (mtmm) REVERT: L 43 GLN cc_start: 0.9244 (tp40) cc_final: 0.8673 (tm-30) REVERT: L 62 ASP cc_start: 0.8373 (t0) cc_final: 0.7988 (t0) REVERT: L 80 GLU cc_start: 0.8250 (tt0) cc_final: 0.7809 (tt0) REVERT: L 84 TYR cc_start: 0.8846 (m-10) cc_final: 0.8529 (m-80) REVERT: L 95 ASP cc_start: 0.9448 (t0) cc_final: 0.9246 (t0) REVERT: L 161 MET cc_start: 0.8299 (ptm) cc_final: 0.7756 (ppp) REVERT: L 162 GLU cc_start: 0.8769 (pm20) cc_final: 0.8500 (pm20) REVERT: L 170 ASP cc_start: 0.9034 (m-30) cc_final: 0.8797 (m-30) REVERT: L 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.7947 (mtmt) REVERT: L 189 LYS cc_start: 0.8874 (mmtp) cc_final: 0.8614 (mmtp) REVERT: L 201 LYS cc_start: 0.9121 (mttt) cc_final: 0.8564 (mtmm) REVERT: L 226 LEU cc_start: 0.9048 (tp) cc_final: 0.8736 (tp) REVERT: M 34 LYS cc_start: 0.6093 (mmtp) cc_final: 0.5858 (mttt) REVERT: M 46 GLN cc_start: 0.8437 (tp-100) cc_final: 0.8136 (tm-30) REVERT: M 72 ASP cc_start: 0.9155 (t0) cc_final: 0.8816 (t0) REVERT: M 75 ASN cc_start: 0.9078 (m-40) cc_final: 0.8846 (m-40) REVERT: M 80 GLU cc_start: 0.8067 (tt0) cc_final: 0.7617 (tt0) REVERT: M 84 TYR cc_start: 0.8919 (m-80) cc_final: 0.8639 (m-80) REVERT: M 113 TYR cc_start: 0.9246 (t80) cc_final: 0.8566 (t80) REVERT: M 161 MET cc_start: 0.8421 (ptm) cc_final: 0.7748 (ppp) REVERT: M 162 GLU cc_start: 0.8800 (pm20) cc_final: 0.8491 (pm20) REVERT: M 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8791 (m-30) REVERT: M 182 LYS cc_start: 0.8511 (mttt) cc_final: 0.7819 (mtmt) REVERT: M 189 LYS cc_start: 0.8590 (mmtt) cc_final: 0.8386 (mmtp) REVERT: M 201 LYS cc_start: 0.9098 (mttt) cc_final: 0.8626 (mtmm) REVERT: N 34 LYS cc_start: 0.6253 (mmtp) cc_final: 0.5977 (mttt) REVERT: N 43 GLN cc_start: 0.9241 (tp40) cc_final: 0.8037 (tm-30) REVERT: N 62 ASP cc_start: 0.8376 (t0) cc_final: 0.8167 (t0) REVERT: N 65 ASN cc_start: 0.9020 (t0) cc_final: 0.8452 (t0) REVERT: N 67 TYR cc_start: 0.9101 (m-80) cc_final: 0.8510 (m-10) REVERT: N 80 GLU cc_start: 0.8154 (tt0) cc_final: 0.7764 (tt0) REVERT: N 95 ASP cc_start: 0.9398 (t0) cc_final: 0.9180 (t70) REVERT: N 161 MET cc_start: 0.8208 (ptm) cc_final: 0.7420 (ppp) REVERT: N 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.8111 (pm20) REVERT: N 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8810 (m-30) REVERT: N 182 LYS cc_start: 0.8638 (mttt) cc_final: 0.7949 (mtmt) REVERT: N 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8478 (mtmm) REVERT: O 34 LYS cc_start: 0.6111 (mmtp) cc_final: 0.5823 (mttt) REVERT: O 46 GLN cc_start: 0.8436 (tp-100) cc_final: 0.8135 (tm-30) REVERT: O 72 ASP cc_start: 0.9149 (t0) cc_final: 0.8810 (t0) REVERT: O 75 ASN cc_start: 0.9087 (m-40) cc_final: 0.8856 (m-40) REVERT: O 80 GLU cc_start: 0.8067 (tt0) cc_final: 0.7617 (tt0) REVERT: O 84 TYR cc_start: 0.8921 (m-80) cc_final: 0.8640 (m-80) REVERT: O 113 TYR cc_start: 0.9253 (t80) cc_final: 0.8580 (t80) REVERT: O 161 MET cc_start: 0.8416 (ptm) cc_final: 0.7744 (ppp) REVERT: O 162 GLU cc_start: 0.8805 (pm20) cc_final: 0.8492 (pm20) REVERT: O 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8777 (m-30) REVERT: O 182 LYS cc_start: 0.8495 (mttt) cc_final: 0.7804 (mtmt) REVERT: O 189 LYS cc_start: 0.8601 (mmtt) cc_final: 0.8351 (mmtp) REVERT: O 201 LYS cc_start: 0.9105 (mttt) cc_final: 0.8635 (mtmm) REVERT: P 34 LYS cc_start: 0.6255 (mmtp) cc_final: 0.5978 (mttt) REVERT: P 43 GLN cc_start: 0.9269 (tp40) cc_final: 0.8675 (tm-30) REVERT: P 62 ASP cc_start: 0.8372 (t0) cc_final: 0.8164 (t0) REVERT: P 65 ASN cc_start: 0.9017 (t0) cc_final: 0.8452 (t0) REVERT: P 67 TYR cc_start: 0.9095 (m-80) cc_final: 0.8502 (m-10) REVERT: P 80 GLU cc_start: 0.8162 (tt0) cc_final: 0.7773 (tt0) REVERT: P 95 ASP cc_start: 0.9394 (t0) cc_final: 0.9174 (t70) REVERT: P 161 MET cc_start: 0.8206 (ptm) cc_final: 0.7413 (ppp) REVERT: P 162 GLU cc_start: 0.8663 (pm20) cc_final: 0.8108 (pm20) REVERT: P 170 ASP cc_start: 0.9111 (m-30) cc_final: 0.8846 (m-30) REVERT: P 182 LYS cc_start: 0.8633 (mttt) cc_final: 0.7945 (mtmt) REVERT: P 201 LYS cc_start: 0.9062 (mttt) cc_final: 0.8476 (mtmm) REVERT: Q 62 ASP cc_start: 0.8316 (t0) cc_final: 0.7746 (t0) REVERT: Q 80 GLU cc_start: 0.8316 (tt0) cc_final: 0.7939 (tt0) REVERT: Q 84 TYR cc_start: 0.8804 (m-10) cc_final: 0.8444 (m-80) REVERT: Q 95 ASP cc_start: 0.9371 (t0) cc_final: 0.9162 (t0) REVERT: Q 135 LYS cc_start: 0.9058 (tttt) cc_final: 0.8833 (ttmm) REVERT: Q 170 ASP cc_start: 0.9059 (m-30) cc_final: 0.8840 (m-30) REVERT: Q 182 LYS cc_start: 0.8815 (mttt) cc_final: 0.8155 (mtmt) REVERT: Q 201 LYS cc_start: 0.8975 (mttt) cc_final: 0.8415 (mtmm) REVERT: R 43 GLN cc_start: 0.9257 (tp40) cc_final: 0.8684 (tm-30) REVERT: R 62 ASP cc_start: 0.8377 (t0) cc_final: 0.7994 (t0) REVERT: R 80 GLU cc_start: 0.8237 (tt0) cc_final: 0.7806 (tt0) REVERT: R 84 TYR cc_start: 0.8864 (m-10) cc_final: 0.8553 (m-80) REVERT: R 95 ASP cc_start: 0.9448 (t0) cc_final: 0.9246 (t0) REVERT: R 161 MET cc_start: 0.8277 (ptm) cc_final: 0.7695 (ppp) REVERT: R 162 GLU cc_start: 0.8737 (pm20) cc_final: 0.8474 (pm20) REVERT: R 182 LYS cc_start: 0.8643 (mttt) cc_final: 0.7924 (mtmt) REVERT: R 189 LYS cc_start: 0.8885 (mmtp) cc_final: 0.8629 (mmtp) REVERT: R 201 LYS cc_start: 0.9139 (mttt) cc_final: 0.8582 (mtmm) REVERT: S 43 GLN cc_start: 0.9270 (tp40) cc_final: 0.8704 (tm-30) REVERT: S 62 ASP cc_start: 0.8382 (t0) cc_final: 0.7993 (t0) REVERT: S 80 GLU cc_start: 0.8234 (tt0) cc_final: 0.7807 (tt0) REVERT: S 84 TYR cc_start: 0.8862 (m-10) cc_final: 0.8551 (m-80) REVERT: S 95 ASP cc_start: 0.9451 (t0) cc_final: 0.9248 (t0) REVERT: S 161 MET cc_start: 0.8262 (ptm) cc_final: 0.7667 (ppp) REVERT: S 162 GLU cc_start: 0.8755 (pm20) cc_final: 0.8487 (pm20) REVERT: S 170 ASP cc_start: 0.9040 (m-30) cc_final: 0.8802 (m-30) REVERT: S 182 LYS cc_start: 0.8639 (mttt) cc_final: 0.7914 (mtmt) REVERT: S 201 LYS cc_start: 0.9107 (mttt) cc_final: 0.8549 (mtmm) REVERT: T 62 ASP cc_start: 0.8320 (t0) cc_final: 0.7750 (t0) REVERT: T 80 GLU cc_start: 0.8334 (tt0) cc_final: 0.7923 (tt0) REVERT: T 84 TYR cc_start: 0.8825 (m-10) cc_final: 0.8448 (m-80) REVERT: T 95 ASP cc_start: 0.9383 (t0) cc_final: 0.9179 (t0) REVERT: T 135 LYS cc_start: 0.9068 (tttt) cc_final: 0.8847 (ttmm) REVERT: T 170 ASP cc_start: 0.9052 (m-30) cc_final: 0.8841 (m-30) REVERT: T 182 LYS cc_start: 0.8868 (mttt) cc_final: 0.8186 (mtmt) REVERT: T 201 LYS cc_start: 0.8959 (mttt) cc_final: 0.8386 (mtmm) REVERT: U 43 GLN cc_start: 0.9259 (tp40) cc_final: 0.8686 (tm-30) REVERT: U 62 ASP cc_start: 0.8384 (t0) cc_final: 0.7998 (t0) REVERT: U 80 GLU cc_start: 0.8241 (tt0) cc_final: 0.7804 (tt0) REVERT: U 84 TYR cc_start: 0.8857 (m-10) cc_final: 0.8546 (m-80) REVERT: U 95 ASP cc_start: 0.9455 (t0) cc_final: 0.9251 (t0) REVERT: U 161 MET cc_start: 0.8246 (ptm) cc_final: 0.7673 (ppp) REVERT: U 162 GLU cc_start: 0.8745 (pm20) cc_final: 0.7966 (pm20) REVERT: U 170 ASP cc_start: 0.9026 (m-30) cc_final: 0.8800 (m-30) REVERT: U 182 LYS cc_start: 0.8683 (mttt) cc_final: 0.7807 (ptpt) REVERT: U 189 LYS cc_start: 0.8886 (mmtp) cc_final: 0.8630 (mmtp) REVERT: U 201 LYS cc_start: 0.9121 (mttt) cc_final: 0.8565 (mtmm) REVERT: V 62 ASP cc_start: 0.8313 (t0) cc_final: 0.7739 (t0) REVERT: V 63 LEU cc_start: 0.9300 (tt) cc_final: 0.9097 (tp) REVERT: V 80 GLU cc_start: 0.8325 (tt0) cc_final: 0.7927 (tt0) REVERT: V 84 TYR cc_start: 0.8845 (m-10) cc_final: 0.8477 (m-80) REVERT: V 95 ASP cc_start: 0.9400 (t0) cc_final: 0.9189 (t0) REVERT: V 135 LYS cc_start: 0.9059 (tttt) cc_final: 0.8827 (ttmm) REVERT: V 170 ASP cc_start: 0.9064 (m-30) cc_final: 0.8849 (m-30) REVERT: V 182 LYS cc_start: 0.8843 (mttt) cc_final: 0.8142 (mtmt) REVERT: V 201 LYS cc_start: 0.8967 (mttt) cc_final: 0.8402 (mtmm) REVERT: W 34 LYS cc_start: 0.6250 (mmtp) cc_final: 0.5974 (mttt) REVERT: W 43 GLN cc_start: 0.9240 (tp40) cc_final: 0.8040 (tm-30) REVERT: W 62 ASP cc_start: 0.8373 (t0) cc_final: 0.8163 (t0) REVERT: W 65 ASN cc_start: 0.9024 (t0) cc_final: 0.8435 (t0) REVERT: W 67 TYR cc_start: 0.9096 (m-80) cc_final: 0.8498 (m-10) REVERT: W 80 GLU cc_start: 0.8160 (tt0) cc_final: 0.7768 (tt0) REVERT: W 95 ASP cc_start: 0.9395 (t0) cc_final: 0.9175 (t70) REVERT: W 161 MET cc_start: 0.8206 (ptm) cc_final: 0.7414 (ppp) REVERT: W 162 GLU cc_start: 0.8660 (pm20) cc_final: 0.8114 (pm20) REVERT: W 170 ASP cc_start: 0.9102 (m-30) cc_final: 0.8843 (m-30) REVERT: W 182 LYS cc_start: 0.8643 (mttt) cc_final: 0.7957 (mtmt) REVERT: W 201 LYS cc_start: 0.9062 (mttt) cc_final: 0.8472 (mtmm) REVERT: X 34 LYS cc_start: 0.6099 (mmtp) cc_final: 0.5861 (mttt) REVERT: X 46 GLN cc_start: 0.8438 (tp-100) cc_final: 0.8136 (tm-30) REVERT: X 72 ASP cc_start: 0.9157 (t0) cc_final: 0.8815 (t0) REVERT: X 75 ASN cc_start: 0.9072 (m-40) cc_final: 0.8829 (m-40) REVERT: X 80 GLU cc_start: 0.8071 (tt0) cc_final: 0.7621 (tt0) REVERT: X 84 TYR cc_start: 0.8919 (m-80) cc_final: 0.8639 (m-80) REVERT: X 113 TYR cc_start: 0.9250 (t80) cc_final: 0.8567 (t80) REVERT: X 161 MET cc_start: 0.8427 (ptm) cc_final: 0.7755 (ppp) REVERT: X 162 GLU cc_start: 0.8802 (pm20) cc_final: 0.8489 (pm20) REVERT: X 170 ASP cc_start: 0.9091 (m-30) cc_final: 0.8774 (m-30) REVERT: X 182 LYS cc_start: 0.8507 (mttt) cc_final: 0.7813 (mtmt) REVERT: X 201 LYS cc_start: 0.9098 (mttt) cc_final: 0.8626 (mtmm) REVERT: Y 34 LYS cc_start: 0.6263 (mmtp) cc_final: 0.5986 (mttt) REVERT: Y 43 GLN cc_start: 0.9238 (tp40) cc_final: 0.8670 (tm-30) REVERT: Y 62 ASP cc_start: 0.8375 (t0) cc_final: 0.8165 (t0) REVERT: Y 65 ASN cc_start: 0.9006 (t0) cc_final: 0.8448 (t0) REVERT: Y 67 TYR cc_start: 0.9099 (m-80) cc_final: 0.8509 (m-10) REVERT: Y 80 GLU cc_start: 0.8150 (tt0) cc_final: 0.7761 (tt0) REVERT: Y 95 ASP cc_start: 0.9396 (t0) cc_final: 0.9176 (t70) REVERT: Y 161 MET cc_start: 0.8204 (ptm) cc_final: 0.7407 (ppp) REVERT: Y 162 GLU cc_start: 0.8651 (pm20) cc_final: 0.8087 (pm20) REVERT: Y 170 ASP cc_start: 0.9076 (m-30) cc_final: 0.8799 (m-30) REVERT: Y 182 LYS cc_start: 0.8636 (mttt) cc_final: 0.7944 (mtmt) REVERT: Y 201 LYS cc_start: 0.9060 (mttt) cc_final: 0.8475 (mtmm) REVERT: Z 34 LYS cc_start: 0.6077 (mmtp) cc_final: 0.5838 (mttt) REVERT: Z 46 GLN cc_start: 0.8440 (tp-100) cc_final: 0.8147 (tm-30) REVERT: Z 72 ASP cc_start: 0.9142 (t0) cc_final: 0.8801 (t0) REVERT: Z 75 ASN cc_start: 0.9081 (m-40) cc_final: 0.8869 (m-40) REVERT: Z 80 GLU cc_start: 0.8070 (tt0) cc_final: 0.7619 (tt0) REVERT: Z 84 TYR cc_start: 0.8923 (m-80) cc_final: 0.8648 (m-80) REVERT: Z 113 TYR cc_start: 0.9253 (t80) cc_final: 0.8567 (t80) REVERT: Z 161 MET cc_start: 0.8411 (ptm) cc_final: 0.7746 (ppp) REVERT: Z 162 GLU cc_start: 0.8799 (pm20) cc_final: 0.8487 (pm20) REVERT: Z 170 ASP cc_start: 0.9091 (m-30) cc_final: 0.8776 (m-30) REVERT: Z 182 LYS cc_start: 0.8502 (mttt) cc_final: 0.7808 (mtmt) REVERT: Z 189 LYS cc_start: 0.8604 (mmtt) cc_final: 0.8352 (mmtp) REVERT: Z 201 LYS cc_start: 0.9106 (mttt) cc_final: 0.8638 (mtmm) REVERT: a 43 GLN cc_start: 0.9276 (tp40) cc_final: 0.8675 (tm-30) REVERT: a 62 ASP cc_start: 0.8329 (t70) cc_final: 0.7928 (t0) REVERT: a 80 GLU cc_start: 0.8225 (tt0) cc_final: 0.7822 (tt0) REVERT: a 84 TYR cc_start: 0.8796 (m-80) cc_final: 0.8594 (m-80) REVERT: a 85 LYS cc_start: 0.8835 (mttt) cc_final: 0.8532 (mttm) REVERT: a 95 ASP cc_start: 0.9495 (t0) cc_final: 0.9249 (t0) REVERT: a 161 MET cc_start: 0.8203 (ptm) cc_final: 0.7816 (ppp) REVERT: a 162 GLU cc_start: 0.8803 (pm20) cc_final: 0.8425 (pm20) REVERT: a 170 ASP cc_start: 0.9135 (m-30) cc_final: 0.8879 (m-30) REVERT: a 182 LYS cc_start: 0.8632 (mttt) cc_final: 0.8289 (mtmt) REVERT: a 189 LYS cc_start: 0.8634 (mmtm) cc_final: 0.8398 (mmtp) REVERT: a 201 LYS cc_start: 0.9154 (mttt) cc_final: 0.8665 (mtmm) REVERT: b 43 GLN cc_start: 0.9272 (tp40) cc_final: 0.8679 (tm-30) REVERT: b 62 ASP cc_start: 0.8381 (t70) cc_final: 0.7982 (t0) REVERT: b 80 GLU cc_start: 0.8202 (tt0) cc_final: 0.7814 (tt0) REVERT: b 84 TYR cc_start: 0.8792 (m-80) cc_final: 0.8591 (m-80) REVERT: b 85 LYS cc_start: 0.8856 (mttt) cc_final: 0.8557 (mttm) REVERT: b 95 ASP cc_start: 0.9493 (t0) cc_final: 0.9248 (t0) REVERT: b 161 MET cc_start: 0.8206 (ptm) cc_final: 0.7815 (ppp) REVERT: b 162 GLU cc_start: 0.8806 (pm20) cc_final: 0.8426 (pm20) REVERT: b 170 ASP cc_start: 0.9134 (m-30) cc_final: 0.8876 (m-30) REVERT: b 182 LYS cc_start: 0.8612 (mttt) cc_final: 0.8276 (mtmt) REVERT: b 189 LYS cc_start: 0.8648 (mmtm) cc_final: 0.8412 (mmtp) REVERT: b 201 LYS cc_start: 0.9161 (mttt) cc_final: 0.8690 (mtmm) REVERT: c 43 GLN cc_start: 0.9271 (tp40) cc_final: 0.8679 (tm-30) REVERT: c 62 ASP cc_start: 0.8341 (t70) cc_final: 0.7949 (t0) REVERT: c 80 GLU cc_start: 0.8204 (tt0) cc_final: 0.7807 (tt0) REVERT: c 85 LYS cc_start: 0.8853 (mttt) cc_final: 0.8553 (mttm) REVERT: c 95 ASP cc_start: 0.9490 (t0) cc_final: 0.9244 (t0) REVERT: c 161 MET cc_start: 0.8189 (ptm) cc_final: 0.7811 (ppp) REVERT: c 162 GLU cc_start: 0.8803 (pm20) cc_final: 0.8432 (pm20) REVERT: c 170 ASP cc_start: 0.9136 (m-30) cc_final: 0.8880 (m-30) REVERT: c 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.8301 (mtmt) REVERT: c 189 LYS cc_start: 0.8646 (mmtm) cc_final: 0.8411 (mmtp) REVERT: c 201 LYS cc_start: 0.9160 (mttt) cc_final: 0.8691 (mtmm) REVERT: d 43 GLN cc_start: 0.9274 (tp40) cc_final: 0.8683 (tm-30) REVERT: d 62 ASP cc_start: 0.8328 (t70) cc_final: 0.7931 (t0) REVERT: d 80 GLU cc_start: 0.8201 (tt0) cc_final: 0.7806 (tt0) REVERT: d 85 LYS cc_start: 0.8853 (mttt) cc_final: 0.8551 (mttm) REVERT: d 95 ASP cc_start: 0.9491 (t0) cc_final: 0.9241 (t0) REVERT: d 161 MET cc_start: 0.8199 (ptm) cc_final: 0.7803 (ppp) REVERT: d 162 GLU cc_start: 0.8791 (pm20) cc_final: 0.8417 (pm20) REVERT: d 170 ASP cc_start: 0.9135 (m-30) cc_final: 0.8874 (m-30) REVERT: d 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.8281 (mtmt) REVERT: d 189 LYS cc_start: 0.8643 (mmtm) cc_final: 0.8408 (mmtp) REVERT: d 201 LYS cc_start: 0.9152 (mttt) cc_final: 0.8674 (mtmm) REVERT: e 43 GLN cc_start: 0.9275 (tp40) cc_final: 0.8680 (tm-30) REVERT: e 62 ASP cc_start: 0.8335 (t70) cc_final: 0.7938 (t0) REVERT: e 80 GLU cc_start: 0.8221 (tt0) cc_final: 0.7822 (tt0) REVERT: e 85 LYS cc_start: 0.8854 (mttt) cc_final: 0.8551 (mttm) REVERT: e 95 ASP cc_start: 0.9490 (t0) cc_final: 0.9241 (t0) REVERT: e 161 MET cc_start: 0.8191 (ptm) cc_final: 0.7811 (ppp) REVERT: e 162 GLU cc_start: 0.8804 (pm20) cc_final: 0.8429 (pm20) REVERT: e 170 ASP cc_start: 0.9134 (m-30) cc_final: 0.8876 (m-30) REVERT: e 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.8294 (mtmt) REVERT: e 189 LYS cc_start: 0.8646 (mmtm) cc_final: 0.8408 (mmtp) REVERT: e 201 LYS cc_start: 0.9159 (mttt) cc_final: 0.8685 (mtmm) REVERT: f 43 GLN cc_start: 0.9272 (tp40) cc_final: 0.8684 (tm-30) REVERT: f 62 ASP cc_start: 0.8383 (t70) cc_final: 0.7985 (t0) REVERT: f 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7814 (tt0) REVERT: f 85 LYS cc_start: 0.8865 (mttt) cc_final: 0.8564 (mttm) REVERT: f 95 ASP cc_start: 0.9492 (t0) cc_final: 0.9245 (t0) REVERT: f 161 MET cc_start: 0.8188 (ptm) cc_final: 0.7811 (ppp) REVERT: f 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8423 (pm20) REVERT: f 170 ASP cc_start: 0.9137 (m-30) cc_final: 0.8877 (m-30) REVERT: f 182 LYS cc_start: 0.8634 (mttt) cc_final: 0.8297 (mtmt) REVERT: f 189 LYS cc_start: 0.8655 (mmtm) cc_final: 0.8419 (mmtp) REVERT: f 201 LYS cc_start: 0.9164 (mttt) cc_final: 0.8686 (mtmm) REVERT: g 62 ASP cc_start: 0.8315 (t0) cc_final: 0.7743 (t0) REVERT: g 63 LEU cc_start: 0.9293 (tt) cc_final: 0.9090 (tp) REVERT: g 80 GLU cc_start: 0.8324 (tt0) cc_final: 0.7922 (tt0) REVERT: g 84 TYR cc_start: 0.8842 (m-10) cc_final: 0.8475 (m-80) REVERT: g 95 ASP cc_start: 0.9403 (t0) cc_final: 0.9191 (t0) REVERT: g 135 LYS cc_start: 0.9058 (tttt) cc_final: 0.8825 (ttmm) REVERT: g 170 ASP cc_start: 0.9067 (m-30) cc_final: 0.8846 (m-30) REVERT: g 182 LYS cc_start: 0.8840 (mttt) cc_final: 0.8140 (mtmt) REVERT: g 201 LYS cc_start: 0.8956 (mttt) cc_final: 0.8388 (mtmm) REVERT: h 34 LYS cc_start: 0.6109 (mmtp) cc_final: 0.5870 (mttt) REVERT: h 46 GLN cc_start: 0.8439 (tp-100) cc_final: 0.8141 (tm-30) REVERT: h 72 ASP cc_start: 0.9151 (t0) cc_final: 0.8819 (t0) REVERT: h 75 ASN cc_start: 0.9092 (m-40) cc_final: 0.8864 (m-40) REVERT: h 80 GLU cc_start: 0.8056 (tt0) cc_final: 0.7616 (tt0) REVERT: h 84 TYR cc_start: 0.8920 (m-80) cc_final: 0.8638 (m-80) REVERT: h 113 TYR cc_start: 0.9257 (t80) cc_final: 0.8589 (t80) REVERT: h 161 MET cc_start: 0.8412 (ptm) cc_final: 0.7770 (ppp) REVERT: h 162 GLU cc_start: 0.8785 (pm20) cc_final: 0.8485 (pm20) REVERT: h 170 ASP cc_start: 0.9101 (m-30) cc_final: 0.8789 (m-30) REVERT: h 182 LYS cc_start: 0.8534 (mttt) cc_final: 0.7836 (mtmt) REVERT: h 189 LYS cc_start: 0.8595 (mmtt) cc_final: 0.8341 (mmtp) REVERT: h 201 LYS cc_start: 0.9099 (mttt) cc_final: 0.8629 (mtmm) REVERT: i 34 LYS cc_start: 0.6260 (mmtp) cc_final: 0.5985 (mttt) REVERT: i 43 GLN cc_start: 0.9245 (tp40) cc_final: 0.8675 (tm-30) REVERT: i 62 ASP cc_start: 0.8372 (t0) cc_final: 0.8163 (t0) REVERT: i 65 ASN cc_start: 0.9008 (t0) cc_final: 0.8461 (t0) REVERT: i 67 TYR cc_start: 0.9096 (m-80) cc_final: 0.8502 (m-10) REVERT: i 80 GLU cc_start: 0.8149 (tt0) cc_final: 0.7762 (tt0) REVERT: i 95 ASP cc_start: 0.9389 (t0) cc_final: 0.9174 (t70) REVERT: i 161 MET cc_start: 0.8188 (ptm) cc_final: 0.7425 (ppp) REVERT: i 162 GLU cc_start: 0.8651 (pm20) cc_final: 0.8105 (pm20) REVERT: i 170 ASP cc_start: 0.9070 (m-30) cc_final: 0.8805 (m-30) REVERT: i 182 LYS cc_start: 0.8658 (mttt) cc_final: 0.7971 (mtmt) REVERT: i 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8478 (mtmm) REVERT: j 34 LYS cc_start: 0.6290 (mmtp) cc_final: 0.6011 (mttt) REVERT: j 43 GLN cc_start: 0.9246 (tp40) cc_final: 0.8032 (tm-30) REVERT: j 62 ASP cc_start: 0.8378 (t0) cc_final: 0.8167 (t0) REVERT: j 65 ASN cc_start: 0.8987 (t0) cc_final: 0.8439 (t0) REVERT: j 67 TYR cc_start: 0.9135 (m-80) cc_final: 0.8509 (m-10) REVERT: j 80 GLU cc_start: 0.8140 (tt0) cc_final: 0.7763 (tt0) REVERT: j 95 ASP cc_start: 0.9389 (t0) cc_final: 0.9175 (t70) REVERT: j 161 MET cc_start: 0.8168 (ptm) cc_final: 0.7395 (ppp) REVERT: j 162 GLU cc_start: 0.8700 (pm20) cc_final: 0.8158 (pm20) REVERT: j 170 ASP cc_start: 0.9071 (m-30) cc_final: 0.8788 (m-30) REVERT: j 182 LYS cc_start: 0.8658 (mttt) cc_final: 0.7961 (mtmt) REVERT: j 201 LYS cc_start: 0.9068 (mttt) cc_final: 0.8484 (mtmm) REVERT: k 34 LYS cc_start: 0.6251 (mmtp) cc_final: 0.5978 (mttt) REVERT: k 43 GLN cc_start: 0.9245 (tp40) cc_final: 0.8051 (tm-30) REVERT: k 62 ASP cc_start: 0.8384 (t0) cc_final: 0.8174 (t0) REVERT: k 65 ASN cc_start: 0.9010 (t0) cc_final: 0.8436 (t0) REVERT: k 67 TYR cc_start: 0.9095 (m-80) cc_final: 0.8485 (m-10) REVERT: k 80 GLU cc_start: 0.8160 (tt0) cc_final: 0.7771 (tt0) REVERT: k 95 ASP cc_start: 0.9393 (t0) cc_final: 0.9176 (t70) REVERT: k 161 MET cc_start: 0.8189 (ptm) cc_final: 0.7411 (ppp) REVERT: k 162 GLU cc_start: 0.8682 (pm20) cc_final: 0.8139 (pm20) REVERT: k 170 ASP cc_start: 0.9112 (m-30) cc_final: 0.8849 (m-30) REVERT: k 182 LYS cc_start: 0.8637 (mttt) cc_final: 0.7953 (mtmt) REVERT: k 201 LYS cc_start: 0.9067 (mttt) cc_final: 0.8481 (mtmm) REVERT: l 34 LYS cc_start: 0.6085 (mmtp) cc_final: 0.5839 (mttt) REVERT: l 46 GLN cc_start: 0.8442 (tp-100) cc_final: 0.8143 (tm-30) REVERT: l 72 ASP cc_start: 0.9148 (t0) cc_final: 0.8800 (t0) REVERT: l 75 ASN cc_start: 0.9062 (m-40) cc_final: 0.8844 (m-40) REVERT: l 80 GLU cc_start: 0.8071 (tt0) cc_final: 0.7616 (tt0) REVERT: l 84 TYR cc_start: 0.8913 (m-80) cc_final: 0.8638 (m-80) REVERT: l 113 TYR cc_start: 0.9246 (t80) cc_final: 0.8585 (t80) REVERT: l 161 MET cc_start: 0.8420 (ptm) cc_final: 0.7756 (ppp) REVERT: l 162 GLU cc_start: 0.8804 (pm20) cc_final: 0.8489 (pm20) REVERT: l 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8775 (m-30) REVERT: l 182 LYS cc_start: 0.8505 (mttt) cc_final: 0.7812 (mtmt) REVERT: l 189 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8336 (mmtp) REVERT: l 201 LYS cc_start: 0.9097 (mttt) cc_final: 0.8624 (mtmm) REVERT: m 62 ASP cc_start: 0.8312 (t0) cc_final: 0.7742 (t0) REVERT: m 80 GLU cc_start: 0.8323 (tt0) cc_final: 0.7923 (tt0) REVERT: m 84 TYR cc_start: 0.8800 (m-10) cc_final: 0.8441 (m-80) REVERT: m 95 ASP cc_start: 0.9383 (t0) cc_final: 0.9181 (t0) REVERT: m 135 LYS cc_start: 0.9065 (tttt) cc_final: 0.8830 (ttmm) REVERT: m 170 ASP cc_start: 0.9056 (m-30) cc_final: 0.8847 (m-30) REVERT: m 182 LYS cc_start: 0.8861 (mttt) cc_final: 0.8174 (mtmt) REVERT: m 201 LYS cc_start: 0.8974 (mttt) cc_final: 0.8409 (mtmm) REVERT: n 43 GLN cc_start: 0.9275 (tp40) cc_final: 0.8681 (tm-30) REVERT: n 62 ASP cc_start: 0.8334 (t70) cc_final: 0.7936 (t0) REVERT: n 80 GLU cc_start: 0.8194 (tt0) cc_final: 0.7808 (tt0) REVERT: n 85 LYS cc_start: 0.8853 (mttt) cc_final: 0.8553 (mttm) REVERT: n 95 ASP cc_start: 0.9491 (t0) cc_final: 0.9243 (t0) REVERT: n 161 MET cc_start: 0.8194 (ptm) cc_final: 0.7807 (ppp) REVERT: n 162 GLU cc_start: 0.8805 (pm20) cc_final: 0.8428 (pm20) REVERT: n 170 ASP cc_start: 0.9133 (m-30) cc_final: 0.8880 (m-30) REVERT: n 182 LYS cc_start: 0.8643 (mttt) cc_final: 0.8299 (mtmt) REVERT: n 189 LYS cc_start: 0.8645 (mmtm) cc_final: 0.8410 (mmtp) REVERT: n 201 LYS cc_start: 0.9155 (mttt) cc_final: 0.8677 (mtmm) REVERT: o 34 LYS cc_start: 0.6094 (mmtp) cc_final: 0.5861 (mttt) REVERT: o 46 GLN cc_start: 0.8436 (tp-100) cc_final: 0.8141 (tm-30) REVERT: o 72 ASP cc_start: 0.9153 (t0) cc_final: 0.8818 (t0) REVERT: o 75 ASN cc_start: 0.9095 (m-40) cc_final: 0.8862 (m-40) REVERT: o 80 GLU cc_start: 0.8060 (tt0) cc_final: 0.7615 (tt0) REVERT: o 84 TYR cc_start: 0.8930 (m-80) cc_final: 0.8645 (m-80) REVERT: o 113 TYR cc_start: 0.9264 (t80) cc_final: 0.8566 (t80) REVERT: o 161 MET cc_start: 0.8423 (ptm) cc_final: 0.7760 (ppp) REVERT: o 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8485 (pm20) REVERT: o 170 ASP cc_start: 0.9093 (m-30) cc_final: 0.8774 (m-30) REVERT: o 182 LYS cc_start: 0.8485 (mttt) cc_final: 0.7787 (mtmt) REVERT: o 201 LYS cc_start: 0.9101 (mttt) cc_final: 0.8637 (mtmm) REVERT: p 62 ASP cc_start: 0.8319 (t0) cc_final: 0.7746 (t0) REVERT: p 63 LEU cc_start: 0.9289 (tt) cc_final: 0.9082 (tp) REVERT: p 80 GLU cc_start: 0.8323 (tt0) cc_final: 0.7931 (tt0) REVERT: p 84 TYR cc_start: 0.8840 (m-10) cc_final: 0.8476 (m-80) REVERT: p 95 ASP cc_start: 0.9392 (t0) cc_final: 0.9186 (t0) REVERT: p 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8831 (ttmm) REVERT: p 170 ASP cc_start: 0.9061 (m-30) cc_final: 0.8846 (m-30) REVERT: p 182 LYS cc_start: 0.8852 (mttt) cc_final: 0.8153 (mtmt) REVERT: p 201 LYS cc_start: 0.8960 (mttt) cc_final: 0.8392 (mtmm) REVERT: q 43 GLN cc_start: 0.9267 (tp40) cc_final: 0.8702 (tm-30) REVERT: q 62 ASP cc_start: 0.8373 (t0) cc_final: 0.7988 (t0) REVERT: q 80 GLU cc_start: 0.8239 (tt0) cc_final: 0.7805 (tt0) REVERT: q 84 TYR cc_start: 0.8857 (m-10) cc_final: 0.8543 (m-80) REVERT: q 95 ASP cc_start: 0.9450 (t0) cc_final: 0.9248 (t0) REVERT: q 161 MET cc_start: 0.8262 (ptm) cc_final: 0.7687 (ppp) REVERT: q 162 GLU cc_start: 0.8750 (pm20) cc_final: 0.8483 (pm20) REVERT: q 170 ASP cc_start: 0.9019 (m-30) cc_final: 0.8803 (m-30) REVERT: q 182 LYS cc_start: 0.8676 (mttt) cc_final: 0.7972 (mtmt) REVERT: q 189 LYS cc_start: 0.8890 (mmtp) cc_final: 0.8634 (mmtp) REVERT: q 201 LYS cc_start: 0.9135 (mttt) cc_final: 0.8577 (mtmm) REVERT: r 43 GLN cc_start: 0.9245 (tp40) cc_final: 0.8652 (tm-30) REVERT: r 62 ASP cc_start: 0.8380 (t0) cc_final: 0.7992 (t0) REVERT: r 80 GLU cc_start: 0.8238 (tt0) cc_final: 0.7806 (tt0) REVERT: r 84 TYR cc_start: 0.8855 (m-10) cc_final: 0.8540 (m-80) REVERT: r 95 ASP cc_start: 0.9449 (t0) cc_final: 0.9243 (t0) REVERT: r 161 MET cc_start: 0.8257 (ptm) cc_final: 0.7678 (ppp) REVERT: r 162 GLU cc_start: 0.8748 (pm20) cc_final: 0.8483 (pm20) REVERT: r 170 ASP cc_start: 0.9020 (m-30) cc_final: 0.8806 (m-30) REVERT: r 182 LYS cc_start: 0.8663 (mttt) cc_final: 0.7931 (mtmt) REVERT: r 189 LYS cc_start: 0.8889 (mmtp) cc_final: 0.8634 (mmtp) REVERT: r 201 LYS cc_start: 0.9111 (mttt) cc_final: 0.8551 (mtmm) REVERT: s 43 GLN cc_start: 0.9266 (tp40) cc_final: 0.8698 (tm-30) REVERT: s 62 ASP cc_start: 0.8378 (t0) cc_final: 0.7993 (t0) REVERT: s 80 GLU cc_start: 0.8235 (tt0) cc_final: 0.7803 (tt0) REVERT: s 84 TYR cc_start: 0.8861 (m-10) cc_final: 0.8553 (m-80) REVERT: s 95 ASP cc_start: 0.9453 (t0) cc_final: 0.9249 (t0) REVERT: s 161 MET cc_start: 0.8267 (ptm) cc_final: 0.7687 (ppp) REVERT: s 162 GLU cc_start: 0.8752 (pm20) cc_final: 0.8485 (pm20) REVERT: s 170 ASP cc_start: 0.9022 (m-30) cc_final: 0.8798 (m-30) REVERT: s 182 LYS cc_start: 0.8681 (mttt) cc_final: 0.7974 (mtmt) REVERT: s 189 LYS cc_start: 0.8883 (mmtp) cc_final: 0.8627 (mmtp) REVERT: s 201 LYS cc_start: 0.9115 (mttt) cc_final: 0.8559 (mtmm) REVERT: t 34 LYS cc_start: 0.6098 (mmtp) cc_final: 0.5811 (mttt) REVERT: t 46 GLN cc_start: 0.8438 (tp-100) cc_final: 0.8135 (tm-30) REVERT: t 72 ASP cc_start: 0.9144 (t0) cc_final: 0.8801 (t0) REVERT: t 75 ASN cc_start: 0.9073 (m-40) cc_final: 0.8843 (m-40) REVERT: t 80 GLU cc_start: 0.8075 (tt0) cc_final: 0.7621 (tt0) REVERT: t 84 TYR cc_start: 0.8915 (m-80) cc_final: 0.8639 (m-80) REVERT: t 113 TYR cc_start: 0.9248 (t80) cc_final: 0.8568 (t80) REVERT: t 161 MET cc_start: 0.8408 (ptm) cc_final: 0.7757 (ppp) REVERT: t 162 GLU cc_start: 0.8798 (pm20) cc_final: 0.8494 (pm20) REVERT: t 170 ASP cc_start: 0.9097 (m-30) cc_final: 0.8784 (m-30) REVERT: t 182 LYS cc_start: 0.8517 (mttt) cc_final: 0.7823 (mtmt) REVERT: t 189 LYS cc_start: 0.8602 (mmtt) cc_final: 0.8351 (mmtp) REVERT: t 201 LYS cc_start: 0.9097 (mttt) cc_final: 0.8624 (mtmm) REVERT: u 62 ASP cc_start: 0.8311 (t0) cc_final: 0.7740 (t0) REVERT: u 80 GLU cc_start: 0.8317 (tt0) cc_final: 0.7930 (tt0) REVERT: u 84 TYR cc_start: 0.8802 (m-10) cc_final: 0.8444 (m-80) REVERT: u 95 ASP cc_start: 0.9366 (t0) cc_final: 0.9160 (t0) REVERT: u 135 LYS cc_start: 0.9058 (tttt) cc_final: 0.8830 (ttmm) REVERT: u 170 ASP cc_start: 0.9048 (m-30) cc_final: 0.8840 (m-30) REVERT: u 182 LYS cc_start: 0.8825 (mttt) cc_final: 0.8169 (mtmt) REVERT: u 201 LYS cc_start: 0.8972 (mttt) cc_final: 0.8411 (mtmm) REVERT: v 62 ASP cc_start: 0.8339 (t70) cc_final: 0.7948 (t0) REVERT: v 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7810 (tt0) REVERT: v 85 LYS cc_start: 0.8878 (mttt) cc_final: 0.8580 (mttm) REVERT: v 95 ASP cc_start: 0.9491 (t0) cc_final: 0.9241 (t0) REVERT: v 161 MET cc_start: 0.8196 (ptm) cc_final: 0.7810 (ppp) REVERT: v 162 GLU cc_start: 0.8798 (pm20) cc_final: 0.8423 (pm20) REVERT: v 170 ASP cc_start: 0.9136 (m-30) cc_final: 0.8873 (m-30) REVERT: v 182 LYS cc_start: 0.8619 (mttt) cc_final: 0.8284 (mtmt) REVERT: v 189 LYS cc_start: 0.8666 (mmtm) cc_final: 0.8431 (mmtp) REVERT: v 201 LYS cc_start: 0.9154 (mttt) cc_final: 0.8692 (mtmm) REVERT: w 34 LYS cc_start: 0.6111 (mmtp) cc_final: 0.5824 (mttt) REVERT: w 46 GLN cc_start: 0.8441 (tp-100) cc_final: 0.8141 (tm-30) REVERT: w 72 ASP cc_start: 0.9143 (t0) cc_final: 0.8801 (t0) REVERT: w 75 ASN cc_start: 0.9088 (m-40) cc_final: 0.8861 (m-40) REVERT: w 80 GLU cc_start: 0.8067 (tt0) cc_final: 0.7617 (tt0) REVERT: w 84 TYR cc_start: 0.8921 (m-80) cc_final: 0.8646 (m-80) REVERT: w 113 TYR cc_start: 0.9164 (t80) cc_final: 0.8735 (t80) REVERT: w 161 MET cc_start: 0.8418 (ptm) cc_final: 0.7753 (ppp) REVERT: w 162 GLU cc_start: 0.8804 (pm20) cc_final: 0.8487 (pm20) REVERT: w 170 ASP cc_start: 0.9090 (m-30) cc_final: 0.8771 (m-30) REVERT: w 182 LYS cc_start: 0.8510 (mttt) cc_final: 0.7820 (mtmt) REVERT: w 189 LYS cc_start: 0.8599 (mmtt) cc_final: 0.8351 (mmtp) REVERT: w 201 LYS cc_start: 0.9105 (mttt) cc_final: 0.8632 (mtmm) REVERT: x 62 ASP cc_start: 0.8313 (t0) cc_final: 0.7741 (t0) REVERT: x 80 GLU cc_start: 0.8317 (tt0) cc_final: 0.7929 (tt0) REVERT: x 84 TYR cc_start: 0.8801 (m-10) cc_final: 0.8442 (m-80) REVERT: x 95 ASP cc_start: 0.9393 (t0) cc_final: 0.9189 (t0) REVERT: x 135 LYS cc_start: 0.9055 (tttt) cc_final: 0.8835 (ttmm) REVERT: x 170 ASP cc_start: 0.9059 (m-30) cc_final: 0.8842 (m-30) REVERT: x 182 LYS cc_start: 0.8819 (mttt) cc_final: 0.8164 (mtmt) REVERT: x 201 LYS cc_start: 0.8966 (mttt) cc_final: 0.8406 (mtmm) REVERT: y 43 GLN cc_start: 0.9272 (tp40) cc_final: 0.8683 (tm-30) REVERT: y 62 ASP cc_start: 0.8333 (t70) cc_final: 0.7937 (t0) REVERT: y 80 GLU cc_start: 0.8206 (tt0) cc_final: 0.7814 (tt0) REVERT: y 84 TYR cc_start: 0.8803 (m-80) cc_final: 0.8588 (m-80) REVERT: y 85 LYS cc_start: 0.8867 (mttt) cc_final: 0.8561 (mttm) REVERT: y 95 ASP cc_start: 0.9489 (t0) cc_final: 0.9239 (t0) REVERT: y 161 MET cc_start: 0.8187 (ptm) cc_final: 0.7810 (ppp) REVERT: y 162 GLU cc_start: 0.8796 (pm20) cc_final: 0.8424 (pm20) REVERT: y 170 ASP cc_start: 0.9135 (m-30) cc_final: 0.8875 (m-30) REVERT: y 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.8300 (mtmt) REVERT: y 189 LYS cc_start: 0.8655 (mmtm) cc_final: 0.8419 (mmtp) REVERT: y 201 LYS cc_start: 0.9159 (mttt) cc_final: 0.8689 (mtmm) REVERT: z 43 GLN cc_start: 0.9254 (tp40) cc_final: 0.8665 (tm-30) REVERT: z 62 ASP cc_start: 0.8368 (t0) cc_final: 0.7964 (t0) REVERT: z 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7750 (tt0) REVERT: z 84 TYR cc_start: 0.8866 (m-10) cc_final: 0.8553 (m-80) REVERT: z 95 ASP cc_start: 0.9442 (t0) cc_final: 0.9239 (t0) REVERT: z 161 MET cc_start: 0.8328 (ptm) cc_final: 0.7849 (ppp) REVERT: z 162 GLU cc_start: 0.8754 (pm20) cc_final: 0.8482 (pm20) REVERT: z 170 ASP cc_start: 0.9028 (m-30) cc_final: 0.8797 (m-30) REVERT: z 182 LYS cc_start: 0.8684 (mttt) cc_final: 0.7961 (mtmt) REVERT: z 201 LYS cc_start: 0.9059 (mttt) cc_final: 0.8510 (mtmm) REVERT: 1 43 GLN cc_start: 0.9264 (tp40) cc_final: 0.8693 (tm-30) REVERT: 1 62 ASP cc_start: 0.8381 (t0) cc_final: 0.7992 (t0) REVERT: 1 80 GLU cc_start: 0.8234 (tt0) cc_final: 0.7802 (tt0) REVERT: 1 84 TYR cc_start: 0.8861 (m-10) cc_final: 0.8554 (m-80) REVERT: 1 95 ASP cc_start: 0.9456 (t0) cc_final: 0.9252 (t0) REVERT: 1 161 MET cc_start: 0.8268 (ptm) cc_final: 0.7670 (ppp) REVERT: 1 162 GLU cc_start: 0.8752 (pm20) cc_final: 0.8483 (pm20) REVERT: 1 170 ASP cc_start: 0.9024 (m-30) cc_final: 0.8802 (m-30) REVERT: 1 182 LYS cc_start: 0.8621 (mttt) cc_final: 0.7907 (mtmt) REVERT: 1 189 LYS cc_start: 0.8890 (mmtp) cc_final: 0.8636 (mmtp) REVERT: 1 201 LYS cc_start: 0.9139 (mttt) cc_final: 0.8587 (mtmm) REVERT: 2 43 GLN cc_start: 0.9258 (tp40) cc_final: 0.8690 (tm-30) REVERT: 2 62 ASP cc_start: 0.8383 (t0) cc_final: 0.7999 (t0) REVERT: 2 80 GLU cc_start: 0.8235 (tt0) cc_final: 0.7806 (tt0) REVERT: 2 84 TYR cc_start: 0.8862 (m-10) cc_final: 0.8555 (m-80) REVERT: 2 95 ASP cc_start: 0.9451 (t0) cc_final: 0.9246 (t0) REVERT: 2 161 MET cc_start: 0.8258 (ptm) cc_final: 0.7677 (ppp) REVERT: 2 162 GLU cc_start: 0.8750 (pm20) cc_final: 0.7987 (pm20) REVERT: 2 170 ASP cc_start: 0.9036 (m-30) cc_final: 0.8809 (m-30) REVERT: 2 182 LYS cc_start: 0.8651 (mttt) cc_final: 0.7732 (ptpt) REVERT: 2 201 LYS cc_start: 0.9100 (mttt) cc_final: 0.8540 (mtmm) REVERT: 3 43 GLN cc_start: 0.9275 (tp40) cc_final: 0.8682 (tm-30) REVERT: 3 62 ASP cc_start: 0.8328 (t70) cc_final: 0.7932 (t0) REVERT: 3 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7804 (tt0) REVERT: 3 85 LYS cc_start: 0.8854 (mttt) cc_final: 0.8553 (mttm) REVERT: 3 95 ASP cc_start: 0.9488 (t0) cc_final: 0.9238 (t0) REVERT: 3 161 MET cc_start: 0.8199 (ptm) cc_final: 0.7809 (ppp) REVERT: 3 162 GLU cc_start: 0.8807 (pm20) cc_final: 0.8432 (pm20) REVERT: 3 170 ASP cc_start: 0.9138 (m-30) cc_final: 0.8882 (m-30) REVERT: 3 182 LYS cc_start: 0.8638 (mttt) cc_final: 0.8296 (mtmt) REVERT: 3 189 LYS cc_start: 0.8643 (mmtm) cc_final: 0.8409 (mmtp) REVERT: 3 201 LYS cc_start: 0.9156 (mttt) cc_final: 0.8679 (mtmm) REVERT: 4 62 ASP cc_start: 0.8314 (t0) cc_final: 0.7745 (t0) REVERT: 4 80 GLU cc_start: 0.8333 (tt0) cc_final: 0.7932 (tt0) REVERT: 4 84 TYR cc_start: 0.8812 (m-10) cc_final: 0.8451 (m-80) REVERT: 4 95 ASP cc_start: 0.9398 (t0) cc_final: 0.9195 (t0) REVERT: 4 135 LYS cc_start: 0.9075 (tttt) cc_final: 0.8818 (ttmm) REVERT: 4 170 ASP cc_start: 0.9067 (m-30) cc_final: 0.8851 (m-30) REVERT: 4 182 LYS cc_start: 0.8854 (mttt) cc_final: 0.8151 (mtmt) REVERT: 4 201 LYS cc_start: 0.8969 (mttt) cc_final: 0.8403 (mtmm) REVERT: 5 34 LYS cc_start: 0.6256 (mmtp) cc_final: 0.5979 (mttt) REVERT: 5 43 GLN cc_start: 0.9268 (tp40) cc_final: 0.8677 (tm-30) REVERT: 5 62 ASP cc_start: 0.8384 (t0) cc_final: 0.8176 (t0) REVERT: 5 65 ASN cc_start: 0.9010 (t0) cc_final: 0.8448 (t0) REVERT: 5 67 TYR cc_start: 0.9096 (m-80) cc_final: 0.8505 (m-10) REVERT: 5 80 GLU cc_start: 0.8159 (tt0) cc_final: 0.7768 (tt0) REVERT: 5 95 ASP cc_start: 0.9388 (t0) cc_final: 0.9171 (t70) REVERT: 5 161 MET cc_start: 0.8195 (ptm) cc_final: 0.7429 (ppp) REVERT: 5 162 GLU cc_start: 0.8648 (pm20) cc_final: 0.8102 (pm20) REVERT: 5 170 ASP cc_start: 0.9100 (m-30) cc_final: 0.8839 (m-30) REVERT: 5 182 LYS cc_start: 0.8651 (mttt) cc_final: 0.7964 (mtmt) REVERT: 5 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8476 (mtmm) REVERT: 6 34 LYS cc_start: 0.6250 (mmtp) cc_final: 0.5976 (mttt) REVERT: 6 43 GLN cc_start: 0.9249 (tp40) cc_final: 0.8060 (tm-30) REVERT: 6 62 ASP cc_start: 0.8370 (t0) cc_final: 0.8159 (t0) REVERT: 6 65 ASN cc_start: 0.9010 (t0) cc_final: 0.8426 (t0) REVERT: 6 67 TYR cc_start: 0.9096 (m-80) cc_final: 0.8495 (m-10) REVERT: 6 80 GLU cc_start: 0.8148 (tt0) cc_final: 0.7764 (tt0) REVERT: 6 95 ASP cc_start: 0.9391 (t0) cc_final: 0.9172 (t70) REVERT: 6 161 MET cc_start: 0.8181 (ptm) cc_final: 0.7409 (ppp) REVERT: 6 162 GLU cc_start: 0.8665 (pm20) cc_final: 0.8128 (pm20) REVERT: 6 170 ASP cc_start: 0.9105 (m-30) cc_final: 0.8842 (m-30) REVERT: 6 182 LYS cc_start: 0.8648 (mttt) cc_final: 0.7963 (mtmt) REVERT: 6 201 LYS cc_start: 0.9068 (mttt) cc_final: 0.8486 (mtmm) REVERT: 7 34 LYS cc_start: 0.6253 (mmtp) cc_final: 0.5978 (mttt) REVERT: 7 43 GLN cc_start: 0.9276 (tp40) cc_final: 0.8057 (tm-30) REVERT: 7 62 ASP cc_start: 0.8369 (t0) cc_final: 0.8160 (t0) REVERT: 7 65 ASN cc_start: 0.9024 (t0) cc_final: 0.8428 (t0) REVERT: 7 67 TYR cc_start: 0.9093 (m-80) cc_final: 0.8482 (m-10) REVERT: 7 80 GLU cc_start: 0.8159 (tt0) cc_final: 0.7765 (tt0) REVERT: 7 85 LYS cc_start: 0.8825 (mttt) cc_final: 0.8531 (mttm) REVERT: 7 95 ASP cc_start: 0.9401 (t0) cc_final: 0.9177 (t70) REVERT: 7 161 MET cc_start: 0.8216 (ptm) cc_final: 0.7411 (ppp) REVERT: 7 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.8113 (pm20) REVERT: 7 170 ASP cc_start: 0.9093 (m-30) cc_final: 0.8819 (m-30) REVERT: 7 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.7942 (mtmt) REVERT: 7 201 LYS cc_start: 0.9058 (mttt) cc_final: 0.8469 (mtmm) REVERT: 8 34 LYS cc_start: 0.6100 (mmtp) cc_final: 0.5816 (mttt) REVERT: 8 46 GLN cc_start: 0.8439 (tp-100) cc_final: 0.8135 (tm-30) REVERT: 8 72 ASP cc_start: 0.9143 (t0) cc_final: 0.8796 (t0) REVERT: 8 75 ASN cc_start: 0.9060 (m-40) cc_final: 0.8820 (m-40) REVERT: 8 80 GLU cc_start: 0.8076 (tt0) cc_final: 0.7623 (tt0) REVERT: 8 84 TYR cc_start: 0.8913 (m-80) cc_final: 0.8639 (m-80) REVERT: 8 113 TYR cc_start: 0.9243 (t80) cc_final: 0.8577 (t80) REVERT: 8 161 MET cc_start: 0.8408 (ptm) cc_final: 0.7743 (ppp) REVERT: 8 162 GLU cc_start: 0.8802 (pm20) cc_final: 0.8494 (pm20) REVERT: 8 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8777 (m-30) REVERT: 8 182 LYS cc_start: 0.8507 (mttt) cc_final: 0.7815 (mtmt) REVERT: 8 189 LYS cc_start: 0.8585 (mmtt) cc_final: 0.8336 (mmtp) REVERT: 8 201 LYS cc_start: 0.9100 (mttt) cc_final: 0.8624 (mtmm) outliers start: 385 outliers final: 242 residues processed: 3419 average time/residue: 0.8825 time to fit residues: 5267.8677 Evaluate side-chains 3388 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 3146 time to evaluate : 8.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 THR Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 160 ASN Chi-restraints excluded: chain B residue 186 TYR Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 205 ASP Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 44 THR Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 108 VAL Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 186 TYR Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain K residue 205 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 160 ASN Chi-restraints excluded: chain L residue 186 TYR Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 45 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 108 VAL Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain P residue 44 THR Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 160 ASN Chi-restraints excluded: chain R residue 186 TYR Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 160 ASN Chi-restraints excluded: chain S residue 186 TYR Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 160 ASN Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain T residue 205 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 160 ASN Chi-restraints excluded: chain U residue 186 TYR Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 44 THR Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain V residue 205 ASP Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain X residue 44 THR Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Z residue 44 THR Chi-restraints excluded: chain Z residue 45 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 108 VAL Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain a residue 44 THR Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 44 THR Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 160 ASN Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain g residue 205 ASP Chi-restraints excluded: chain h residue 44 THR Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain l residue 44 THR Chi-restraints excluded: chain l residue 45 LEU Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 108 VAL Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 160 ASN Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain m residue 205 ASP Chi-restraints excluded: chain n residue 44 THR Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 44 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 108 VAL Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain p residue 205 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 160 ASN Chi-restraints excluded: chain q residue 186 TYR Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 160 ASN Chi-restraints excluded: chain r residue 186 TYR Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain s residue 186 TYR Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 44 THR Chi-restraints excluded: chain t residue 45 LEU Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 108 VAL Chi-restraints excluded: chain t residue 142 LYS Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 44 THR Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 108 VAL Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 160 ASN Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 44 THR Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 160 ASN Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 160 ASN Chi-restraints excluded: chain 1 residue 186 TYR Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 160 ASN Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 44 THR Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 160 ASN Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 4 residue 205 ASP Chi-restraints excluded: chain 5 residue 44 THR Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 7 residue 44 THR Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 8 residue 44 THR Chi-restraints excluded: chain 8 residue 45 LEU Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 108 VAL Chi-restraints excluded: chain 8 residue 205 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1132 optimal weight: 10.0000 chunk 861 optimal weight: 4.9990 chunk 594 optimal weight: 7.9990 chunk 126 optimal weight: 30.0000 chunk 547 optimal weight: 9.9990 chunk 769 optimal weight: 0.0670 chunk 1150 optimal weight: 9.9990 chunk 1217 optimal weight: 6.9990 chunk 601 optimal weight: 8.9990 chunk 1090 optimal weight: 0.9990 chunk 328 optimal weight: 0.6980 overall best weight: 2.7524 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 HIS ** D 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 HIS ** D 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 77 HIS E 212 GLN G 77 HIS ** H 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 77 HIS ** H 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 77 HIS ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 77 HIS ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 77 HIS M 212 GLN ** N 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 77 HIS ** N 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 77 HIS O 212 GLN ** P 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 233 GLN ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 77 HIS ** R 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 77 HIS ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS ** W 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 77 HIS ** Y 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 HIS ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 212 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 GLN e 77 HIS ** e 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 77 HIS h 77 HIS h 212 GLN ** i 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 77 HIS ** j 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 77 HIS ** k 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 212 GLN m 77 HIS o 77 HIS ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 77 HIS ** q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 77 HIS u 77 HIS w 77 HIS w 212 GLN ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 77 HIS ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 77 HIS ** 5 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 77 HIS ** 6 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 77 HIS ** 7 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 77 HIS 8 212 GLN Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.3198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 114120 Z= 0.207 Angle : 0.558 5.822 157320 Z= 0.304 Chirality : 0.041 0.149 17160 Planarity : 0.003 0.036 18360 Dihedral : 18.387 87.751 20520 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 10.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 4.41 % Allowed : 18.43 % Favored : 77.16 % 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: -2.20 (0.06), residues: 12660 helix: -2.94 (0.12), residues: 1080 sheet: -1.07 (0.06), residues: 5340 loop : -1.43 (0.06), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP b 110 HIS 0.006 0.002 HIS x 231 PHE 0.010 0.001 PHE S 190 TYR 0.018 0.001 TYR g 90 ARG 0.003 0.000 ARG k 183 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3763 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 458 poor density : 3305 time to evaluate : 8.503 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: A 62 ASP cc_start: 0.8443 (t70) cc_final: 0.8070 (t0) REVERT: A 80 GLU cc_start: 0.8165 (tt0) cc_final: 0.7773 (tt0) REVERT: A 95 ASP cc_start: 0.9490 (t0) cc_final: 0.9247 (t0) REVERT: A 110 TRP cc_start: 0.8544 (m-90) cc_final: 0.8192 (m-10) REVERT: A 161 MET cc_start: 0.8213 (ptm) cc_final: 0.7846 (ppp) REVERT: A 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8389 (pm20) REVERT: A 182 LYS cc_start: 0.8669 (mttt) cc_final: 0.8273 (mtmt) REVERT: A 201 LYS cc_start: 0.9066 (mttt) cc_final: 0.8570 (mtmm) REVERT: B 46 GLN cc_start: 0.8239 (tm-30) cc_final: 0.8011 (tm-30) REVERT: B 62 ASP cc_start: 0.8351 (t0) cc_final: 0.7964 (t0) REVERT: B 80 GLU cc_start: 0.8111 (tt0) cc_final: 0.7725 (tt0) REVERT: B 84 TYR cc_start: 0.8845 (m-10) cc_final: 0.8587 (m-80) REVERT: B 110 TRP cc_start: 0.8614 (m-90) cc_final: 0.7757 (m-10) REVERT: B 161 MET cc_start: 0.8229 (ptm) cc_final: 0.7647 (ppp) REVERT: B 162 GLU cc_start: 0.8746 (pm20) cc_final: 0.8021 (pm20) REVERT: B 182 LYS cc_start: 0.8675 (mttt) cc_final: 0.7794 (ptpt) REVERT: B 189 LYS cc_start: 0.8810 (mmtp) cc_final: 0.8536 (mmtp) REVERT: B 201 LYS cc_start: 0.9113 (mttt) cc_final: 0.8559 (mtmm) REVERT: B 217 TYR cc_start: 0.9043 (m-80) cc_final: 0.8786 (m-10) REVERT: C 62 ASP cc_start: 0.8334 (t0) cc_final: 0.7757 (t0) REVERT: C 80 GLU cc_start: 0.8209 (tt0) cc_final: 0.7811 (tt0) REVERT: C 84 TYR cc_start: 0.8854 (m-10) cc_final: 0.8614 (m-10) REVERT: C 95 ASP cc_start: 0.9416 (t0) cc_final: 0.9215 (t0) REVERT: C 135 LYS cc_start: 0.9059 (tttt) cc_final: 0.8808 (ttmm) REVERT: C 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8844 (m-30) REVERT: C 182 LYS cc_start: 0.8696 (mttt) cc_final: 0.8201 (mtmt) REVERT: C 201 LYS cc_start: 0.8929 (mttt) cc_final: 0.8421 (mtmm) REVERT: D 34 LYS cc_start: 0.6295 (mmtp) cc_final: 0.5961 (mttt) REVERT: D 62 ASP cc_start: 0.8362 (t0) cc_final: 0.8131 (t0) REVERT: D 65 ASN cc_start: 0.9003 (t0) cc_final: 0.8379 (t0) REVERT: D 67 TYR cc_start: 0.9077 (m-80) cc_final: 0.8487 (m-10) REVERT: D 80 GLU cc_start: 0.8206 (tt0) cc_final: 0.7813 (tt0) REVERT: D 95 ASP cc_start: 0.9360 (t0) cc_final: 0.9157 (t70) REVERT: D 161 MET cc_start: 0.8193 (ptm) cc_final: 0.7421 (ppp) REVERT: D 162 GLU cc_start: 0.8685 (pm20) cc_final: 0.8187 (pm20) REVERT: D 170 ASP cc_start: 0.9090 (m-30) cc_final: 0.8840 (m-30) REVERT: D 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.7917 (mtmt) REVERT: D 201 LYS cc_start: 0.8990 (mttt) cc_final: 0.8463 (mtmm) REVERT: E 34 LYS cc_start: 0.6144 (mmtp) cc_final: 0.5902 (mttt) REVERT: E 43 GLN cc_start: 0.9212 (tp40) cc_final: 0.8940 (tp-100) REVERT: E 46 GLN cc_start: 0.8379 (tp-100) cc_final: 0.8137 (tm-30) REVERT: E 72 ASP cc_start: 0.9167 (t0) cc_final: 0.8916 (t0) REVERT: E 75 ASN cc_start: 0.9007 (m-40) cc_final: 0.8757 (m-40) REVERT: E 80 GLU cc_start: 0.8097 (tt0) cc_final: 0.7716 (tt0) REVERT: E 84 TYR cc_start: 0.8915 (m-80) cc_final: 0.8691 (m-80) REVERT: E 113 TYR cc_start: 0.9305 (t80) cc_final: 0.8532 (t80) REVERT: E 161 MET cc_start: 0.8397 (ptm) cc_final: 0.7749 (ppp) REVERT: E 162 GLU cc_start: 0.8807 (pm20) cc_final: 0.8502 (pm20) REVERT: E 170 ASP cc_start: 0.9091 (m-30) cc_final: 0.8829 (m-30) REVERT: E 182 LYS cc_start: 0.8536 (mttt) cc_final: 0.7839 (mtmt) REVERT: E 201 LYS cc_start: 0.9058 (mttt) cc_final: 0.8600 (mtmm) REVERT: F 62 ASP cc_start: 0.8437 (t70) cc_final: 0.8068 (t0) REVERT: F 80 GLU cc_start: 0.8146 (tt0) cc_final: 0.7763 (tt0) REVERT: F 95 ASP cc_start: 0.9488 (t0) cc_final: 0.9244 (t0) REVERT: F 110 TRP cc_start: 0.8552 (m-90) cc_final: 0.8171 (m-10) REVERT: F 161 MET cc_start: 0.8203 (ptm) cc_final: 0.7842 (ppp) REVERT: F 162 GLU cc_start: 0.8801 (pm20) cc_final: 0.8399 (pm20) REVERT: F 182 LYS cc_start: 0.8676 (mttt) cc_final: 0.8282 (mtmt) REVERT: F 201 LYS cc_start: 0.9063 (mttt) cc_final: 0.8576 (mtmm) REVERT: G 34 LYS cc_start: 0.6143 (mmtp) cc_final: 0.5900 (mttt) REVERT: G 43 GLN cc_start: 0.9194 (tp40) cc_final: 0.8904 (tp-100) REVERT: G 46 GLN cc_start: 0.8369 (tp-100) cc_final: 0.8123 (tm-30) REVERT: G 72 ASP cc_start: 0.9176 (t0) cc_final: 0.8917 (t0) REVERT: G 75 ASN cc_start: 0.8982 (m-40) cc_final: 0.8730 (m-40) REVERT: G 80 GLU cc_start: 0.8107 (tt0) cc_final: 0.7715 (tt0) REVERT: G 84 TYR cc_start: 0.8906 (m-80) cc_final: 0.8686 (m-80) REVERT: G 113 TYR cc_start: 0.9293 (t80) cc_final: 0.8527 (t80) REVERT: G 161 MET cc_start: 0.8395 (ptm) cc_final: 0.7909 (ppp) REVERT: G 162 GLU cc_start: 0.8809 (pm20) cc_final: 0.8564 (pm20) REVERT: G 170 ASP cc_start: 0.9095 (m-30) cc_final: 0.8825 (m-30) REVERT: G 182 LYS cc_start: 0.8536 (mttt) cc_final: 0.7839 (mtmt) REVERT: G 201 LYS cc_start: 0.9047 (mttt) cc_final: 0.8586 (mtmm) REVERT: H 34 LYS cc_start: 0.6299 (mmtp) cc_final: 0.5965 (mttt) REVERT: H 62 ASP cc_start: 0.8360 (t0) cc_final: 0.8128 (t0) REVERT: H 65 ASN cc_start: 0.9004 (t0) cc_final: 0.8418 (t0) REVERT: H 67 TYR cc_start: 0.9100 (m-80) cc_final: 0.8554 (m-10) REVERT: H 80 GLU cc_start: 0.8197 (tt0) cc_final: 0.7808 (tt0) REVERT: H 95 ASP cc_start: 0.9364 (t0) cc_final: 0.9161 (t70) REVERT: H 161 MET cc_start: 0.8196 (ptm) cc_final: 0.7426 (ppp) REVERT: H 162 GLU cc_start: 0.8688 (pm20) cc_final: 0.8185 (pm20) REVERT: H 170 ASP cc_start: 0.9088 (m-30) cc_final: 0.8838 (m-30) REVERT: H 182 LYS cc_start: 0.8634 (mttt) cc_final: 0.7909 (mtmt) REVERT: H 201 LYS cc_start: 0.8992 (mttt) cc_final: 0.8467 (mtmm) REVERT: I 62 ASP cc_start: 0.8386 (t0) cc_final: 0.7861 (t0) REVERT: I 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7776 (tt0) REVERT: I 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8812 (ttmm) REVERT: I 170 ASP cc_start: 0.9044 (m-30) cc_final: 0.8841 (m-30) REVERT: I 182 LYS cc_start: 0.8678 (mttt) cc_final: 0.8196 (mtmt) REVERT: I 201 LYS cc_start: 0.8934 (mttt) cc_final: 0.8435 (mtmm) REVERT: J 46 GLN cc_start: 0.8242 (tm-30) cc_final: 0.8012 (tm-30) REVERT: J 62 ASP cc_start: 0.8388 (t0) cc_final: 0.7939 (t0) REVERT: J 80 GLU cc_start: 0.8130 (tt0) cc_final: 0.7736 (tt0) REVERT: J 84 TYR cc_start: 0.8834 (m-10) cc_final: 0.8583 (m-80) REVERT: J 95 ASP cc_start: 0.9443 (t0) cc_final: 0.9241 (t0) REVERT: J 110 TRP cc_start: 0.8614 (m-90) cc_final: 0.7736 (m-10) REVERT: J 161 MET cc_start: 0.8232 (ptm) cc_final: 0.7631 (ppp) REVERT: J 162 GLU cc_start: 0.8747 (pm20) cc_final: 0.8057 (pm20) REVERT: J 182 LYS cc_start: 0.8666 (mttt) cc_final: 0.7778 (ptpt) REVERT: J 189 LYS cc_start: 0.8812 (mmtp) cc_final: 0.8539 (mmtp) REVERT: J 201 LYS cc_start: 0.9100 (mttt) cc_final: 0.8572 (mtmm) REVERT: K 62 ASP cc_start: 0.8340 (t0) cc_final: 0.7767 (t0) REVERT: K 80 GLU cc_start: 0.8147 (tt0) cc_final: 0.7781 (tt0) REVERT: K 84 TYR cc_start: 0.8854 (m-10) cc_final: 0.8628 (m-10) REVERT: K 95 ASP cc_start: 0.9421 (t0) cc_final: 0.9217 (t0) REVERT: K 135 LYS cc_start: 0.9066 (tttt) cc_final: 0.8807 (ttmm) REVERT: K 170 ASP cc_start: 0.9049 (m-30) cc_final: 0.8845 (m-30) REVERT: K 182 LYS cc_start: 0.8664 (mttt) cc_final: 0.8186 (mtmt) REVERT: K 201 LYS cc_start: 0.8935 (mttt) cc_final: 0.8437 (mtmm) REVERT: L 46 GLN cc_start: 0.8215 (tm-30) cc_final: 0.7969 (tm-30) REVERT: L 62 ASP cc_start: 0.8358 (t0) cc_final: 0.7972 (t0) REVERT: L 80 GLU cc_start: 0.8143 (tt0) cc_final: 0.7739 (tt0) REVERT: L 84 TYR cc_start: 0.8830 (m-10) cc_final: 0.8576 (m-80) REVERT: L 95 ASP cc_start: 0.9436 (t0) cc_final: 0.9234 (t0) REVERT: L 110 TRP cc_start: 0.8622 (m-90) cc_final: 0.7749 (m-10) REVERT: L 161 MET cc_start: 0.8270 (ptm) cc_final: 0.7809 (ppp) REVERT: L 162 GLU cc_start: 0.8766 (pm20) cc_final: 0.8034 (pm20) REVERT: L 170 ASP cc_start: 0.9018 (m-30) cc_final: 0.8796 (m-30) REVERT: L 182 LYS cc_start: 0.8627 (mttt) cc_final: 0.7710 (ptpt) REVERT: L 189 LYS cc_start: 0.8800 (mmtp) cc_final: 0.8523 (mmtp) REVERT: L 201 LYS cc_start: 0.9093 (mttt) cc_final: 0.8523 (mtmm) REVERT: L 217 TYR cc_start: 0.9042 (m-80) cc_final: 0.8834 (m-10) REVERT: M 34 LYS cc_start: 0.6167 (mmtp) cc_final: 0.5931 (mttt) REVERT: M 43 GLN cc_start: 0.9202 (tp40) cc_final: 0.8933 (tp-100) REVERT: M 46 GLN cc_start: 0.8369 (tp-100) cc_final: 0.8122 (tm-30) REVERT: M 72 ASP cc_start: 0.9169 (t0) cc_final: 0.8920 (t0) REVERT: M 75 ASN cc_start: 0.8996 (m-40) cc_final: 0.8757 (m-40) REVERT: M 80 GLU cc_start: 0.8099 (tt0) cc_final: 0.7717 (tt0) REVERT: M 84 TYR cc_start: 0.8908 (m-80) cc_final: 0.8685 (m-80) REVERT: M 113 TYR cc_start: 0.9297 (t80) cc_final: 0.8529 (t80) REVERT: M 161 MET cc_start: 0.8398 (ptm) cc_final: 0.7738 (ppp) REVERT: M 162 GLU cc_start: 0.8815 (pm20) cc_final: 0.8509 (pm20) REVERT: M 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8827 (m-30) REVERT: M 182 LYS cc_start: 0.8524 (mttt) cc_final: 0.7827 (mtmt) REVERT: M 201 LYS cc_start: 0.9045 (mttt) cc_final: 0.8593 (mtmm) REVERT: N 34 LYS cc_start: 0.6293 (mmtp) cc_final: 0.5798 (mttt) REVERT: N 62 ASP cc_start: 0.8362 (t0) cc_final: 0.8133 (t0) REVERT: N 65 ASN cc_start: 0.9027 (t0) cc_final: 0.8461 (t0) REVERT: N 67 TYR cc_start: 0.9105 (m-80) cc_final: 0.8578 (m-10) REVERT: N 80 GLU cc_start: 0.8203 (tt0) cc_final: 0.7812 (tt0) REVERT: N 84 TYR cc_start: 0.8879 (m-80) cc_final: 0.8545 (m-80) REVERT: N 95 ASP cc_start: 0.9357 (t0) cc_final: 0.9156 (t70) REVERT: N 161 MET cc_start: 0.8195 (ptm) cc_final: 0.7434 (ppp) REVERT: N 162 GLU cc_start: 0.8687 (pm20) cc_final: 0.8188 (pm20) REVERT: N 170 ASP cc_start: 0.9078 (m-30) cc_final: 0.8826 (m-30) REVERT: N 182 LYS cc_start: 0.8640 (mttt) cc_final: 0.7914 (mtmt) REVERT: N 201 LYS cc_start: 0.9015 (mttt) cc_final: 0.8468 (mtmm) REVERT: O 34 LYS cc_start: 0.6153 (mmtp) cc_final: 0.5909 (mttt) REVERT: O 43 GLN cc_start: 0.9216 (tp40) cc_final: 0.8948 (tp-100) REVERT: O 46 GLN cc_start: 0.8371 (tp-100) cc_final: 0.8123 (tm-30) REVERT: O 72 ASP cc_start: 0.9178 (t0) cc_final: 0.8924 (t0) REVERT: O 75 ASN cc_start: 0.9013 (m-40) cc_final: 0.8762 (m-40) REVERT: O 80 GLU cc_start: 0.8101 (tt0) cc_final: 0.7717 (tt0) REVERT: O 84 TYR cc_start: 0.8908 (m-80) cc_final: 0.8685 (m-80) REVERT: O 113 TYR cc_start: 0.9303 (t80) cc_final: 0.8529 (t80) REVERT: O 161 MET cc_start: 0.8407 (ptm) cc_final: 0.7903 (ppp) REVERT: O 162 GLU cc_start: 0.8811 (pm20) cc_final: 0.8560 (pm20) REVERT: O 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8818 (m-30) REVERT: O 182 LYS cc_start: 0.8512 (mttt) cc_final: 0.7814 (mtmt) REVERT: O 201 LYS cc_start: 0.9059 (mttt) cc_final: 0.8599 (mtmm) REVERT: P 34 LYS cc_start: 0.6296 (mmtp) cc_final: 0.5803 (mttt) REVERT: P 62 ASP cc_start: 0.8357 (t0) cc_final: 0.8123 (t0) REVERT: P 65 ASN cc_start: 0.9002 (t0) cc_final: 0.8421 (t0) REVERT: P 67 TYR cc_start: 0.9105 (m-80) cc_final: 0.8564 (m-10) REVERT: P 80 GLU cc_start: 0.8212 (tt0) cc_final: 0.7818 (tt0) REVERT: P 84 TYR cc_start: 0.8849 (m-80) cc_final: 0.8522 (m-80) REVERT: P 90 TYR cc_start: 0.8927 (m-80) cc_final: 0.8448 (m-80) REVERT: P 161 MET cc_start: 0.8184 (ptm) cc_final: 0.7424 (ppp) REVERT: P 162 GLU cc_start: 0.8689 (pm20) cc_final: 0.8179 (pm20) REVERT: P 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8837 (m-30) REVERT: P 182 LYS cc_start: 0.8649 (mttt) cc_final: 0.7932 (mtmt) REVERT: P 201 LYS cc_start: 0.8995 (mttt) cc_final: 0.8470 (mtmm) REVERT: Q 62 ASP cc_start: 0.8381 (t0) cc_final: 0.7856 (t0) REVERT: Q 80 GLU cc_start: 0.8157 (tt0) cc_final: 0.7778 (tt0) REVERT: Q 135 LYS cc_start: 0.9059 (tttt) cc_final: 0.8813 (ttmm) REVERT: Q 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8841 (m-30) REVERT: Q 182 LYS cc_start: 0.8681 (mttt) cc_final: 0.8196 (mtmt) REVERT: Q 201 LYS cc_start: 0.8945 (mttt) cc_final: 0.8451 (mtmm) REVERT: R 46 GLN cc_start: 0.8241 (tm-30) cc_final: 0.8006 (tm-30) REVERT: R 62 ASP cc_start: 0.8360 (t0) cc_final: 0.7973 (t0) REVERT: R 80 GLU cc_start: 0.8128 (tt0) cc_final: 0.7732 (tt0) REVERT: R 84 TYR cc_start: 0.8844 (m-10) cc_final: 0.8587 (m-80) REVERT: R 110 TRP cc_start: 0.8615 (m-90) cc_final: 0.7756 (m-10) REVERT: R 161 MET cc_start: 0.8230 (ptm) cc_final: 0.7651 (ppp) REVERT: R 162 GLU cc_start: 0.8737 (pm20) cc_final: 0.8007 (pm20) REVERT: R 182 LYS cc_start: 0.8678 (mttt) cc_final: 0.7795 (ptpt) REVERT: R 189 LYS cc_start: 0.8807 (mmtp) cc_final: 0.8532 (mmtp) REVERT: R 201 LYS cc_start: 0.9118 (mttt) cc_final: 0.8560 (mtmm) REVERT: R 217 TYR cc_start: 0.9040 (m-80) cc_final: 0.8784 (m-10) REVERT: S 46 GLN cc_start: 0.8255 (tm-30) cc_final: 0.8018 (tm-30) REVERT: S 62 ASP cc_start: 0.8363 (t0) cc_final: 0.7975 (t0) REVERT: S 80 GLU cc_start: 0.8172 (tt0) cc_final: 0.7771 (tt0) REVERT: S 84 TYR cc_start: 0.8836 (m-10) cc_final: 0.8586 (m-80) REVERT: S 95 ASP cc_start: 0.9447 (t0) cc_final: 0.9243 (t0) REVERT: S 110 TRP cc_start: 0.8614 (m-90) cc_final: 0.7756 (m-10) REVERT: S 161 MET cc_start: 0.8235 (ptm) cc_final: 0.7626 (ppp) REVERT: S 162 GLU cc_start: 0.8747 (pm20) cc_final: 0.8052 (pm20) REVERT: S 182 LYS cc_start: 0.8644 (mttt) cc_final: 0.7733 (ptpt) REVERT: S 201 LYS cc_start: 0.9095 (mttt) cc_final: 0.8533 (mtmm) REVERT: T 62 ASP cc_start: 0.8390 (t0) cc_final: 0.7859 (t0) REVERT: T 80 GLU cc_start: 0.8170 (tt0) cc_final: 0.7781 (tt0) REVERT: T 84 TYR cc_start: 0.8858 (m-10) cc_final: 0.8636 (m-10) REVERT: T 135 LYS cc_start: 0.9058 (tttt) cc_final: 0.8806 (ttmm) REVERT: T 182 LYS cc_start: 0.8737 (mttt) cc_final: 0.8289 (mtmt) REVERT: T 201 LYS cc_start: 0.8917 (mttt) cc_final: 0.8360 (mtmm) REVERT: U 46 GLN cc_start: 0.8212 (tm-30) cc_final: 0.7969 (tm-30) REVERT: U 62 ASP cc_start: 0.8366 (t0) cc_final: 0.7981 (t0) REVERT: U 80 GLU cc_start: 0.8133 (tt0) cc_final: 0.7733 (tt0) REVERT: U 84 TYR cc_start: 0.8828 (m-10) cc_final: 0.8585 (m-80) REVERT: U 95 ASP cc_start: 0.9445 (t0) cc_final: 0.9241 (t0) REVERT: U 110 TRP cc_start: 0.8615 (m-90) cc_final: 0.7756 (m-10) REVERT: U 161 MET cc_start: 0.8216 (ptm) cc_final: 0.7626 (ppp) REVERT: U 162 GLU cc_start: 0.8744 (pm20) cc_final: 0.8049 (pm20) REVERT: U 170 ASP cc_start: 0.9011 (m-30) cc_final: 0.8797 (m-30) REVERT: U 182 LYS cc_start: 0.8671 (mttt) cc_final: 0.7758 (ptpt) REVERT: U 189 LYS cc_start: 0.8808 (mmtp) cc_final: 0.8534 (mmtp) REVERT: U 201 LYS cc_start: 0.9105 (mttt) cc_final: 0.8538 (mtmm) REVERT: V 62 ASP cc_start: 0.8336 (t0) cc_final: 0.7754 (t0) REVERT: V 80 GLU cc_start: 0.8160 (tt0) cc_final: 0.7786 (tt0) REVERT: V 84 TYR cc_start: 0.8857 (m-10) cc_final: 0.8627 (m-10) REVERT: V 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8808 (ttmm) REVERT: V 182 LYS cc_start: 0.8699 (mttt) cc_final: 0.8204 (mtmt) REVERT: V 201 LYS cc_start: 0.8937 (mttt) cc_final: 0.8433 (mtmm) REVERT: W 34 LYS cc_start: 0.6292 (mmtp) cc_final: 0.5798 (mttt) REVERT: W 62 ASP cc_start: 0.8355 (t0) cc_final: 0.8123 (t0) REVERT: W 65 ASN cc_start: 0.9012 (t0) cc_final: 0.8432 (t0) REVERT: W 67 TYR cc_start: 0.9102 (m-80) cc_final: 0.8573 (m-10) REVERT: W 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7811 (tt0) REVERT: W 84 TYR cc_start: 0.8871 (m-80) cc_final: 0.8539 (m-80) REVERT: W 90 TYR cc_start: 0.8923 (m-80) cc_final: 0.8449 (m-80) REVERT: W 161 MET cc_start: 0.8190 (ptm) cc_final: 0.7430 (ppp) REVERT: W 162 GLU cc_start: 0.8686 (pm20) cc_final: 0.8188 (pm20) REVERT: W 170 ASP cc_start: 0.9081 (m-30) cc_final: 0.8836 (m-30) REVERT: W 182 LYS cc_start: 0.8657 (mttt) cc_final: 0.7942 (mtmt) REVERT: W 201 LYS cc_start: 0.8996 (mttt) cc_final: 0.8469 (mtmm) REVERT: X 34 LYS cc_start: 0.6167 (mmtp) cc_final: 0.5918 (mttt) REVERT: X 43 GLN cc_start: 0.9199 (tp40) cc_final: 0.8905 (tp-100) REVERT: X 46 GLN cc_start: 0.8388 (tp-100) cc_final: 0.8129 (tm-30) REVERT: X 72 ASP cc_start: 0.9171 (t0) cc_final: 0.8915 (t0) REVERT: X 75 ASN cc_start: 0.8998 (m-40) cc_final: 0.8747 (m-40) REVERT: X 80 GLU cc_start: 0.8100 (tt0) cc_final: 0.7717 (tt0) REVERT: X 84 TYR cc_start: 0.8911 (m-80) cc_final: 0.8688 (m-80) REVERT: X 113 TYR cc_start: 0.9300 (t80) cc_final: 0.8528 (t80) REVERT: X 161 MET cc_start: 0.8404 (ptm) cc_final: 0.7744 (ppp) REVERT: X 162 GLU cc_start: 0.8809 (pm20) cc_final: 0.8499 (pm20) REVERT: X 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8816 (m-30) REVERT: X 182 LYS cc_start: 0.8525 (mttt) cc_final: 0.7823 (mtmt) REVERT: X 201 LYS cc_start: 0.9044 (mttt) cc_final: 0.8595 (mtmm) REVERT: Y 34 LYS cc_start: 0.6308 (mmtp) cc_final: 0.5811 (mttt) REVERT: Y 62 ASP cc_start: 0.8356 (t0) cc_final: 0.8122 (t0) REVERT: Y 65 ASN cc_start: 0.8988 (t0) cc_final: 0.8409 (t0) REVERT: Y 67 TYR cc_start: 0.9108 (m-80) cc_final: 0.8564 (m-10) REVERT: Y 80 GLU cc_start: 0.8198 (tt0) cc_final: 0.7808 (tt0) REVERT: Y 84 TYR cc_start: 0.8847 (m-80) cc_final: 0.8520 (m-80) REVERT: Y 90 TYR cc_start: 0.8921 (m-80) cc_final: 0.8444 (m-80) REVERT: Y 95 ASP cc_start: 0.9355 (t0) cc_final: 0.9153 (t70) REVERT: Y 161 MET cc_start: 0.8178 (ptm) cc_final: 0.7415 (ppp) REVERT: Y 162 GLU cc_start: 0.8681 (pm20) cc_final: 0.8177 (pm20) REVERT: Y 170 ASP cc_start: 0.9085 (m-30) cc_final: 0.8829 (m-30) REVERT: Y 182 LYS cc_start: 0.8652 (mttt) cc_final: 0.7932 (mtmt) REVERT: Y 201 LYS cc_start: 0.9010 (mttt) cc_final: 0.8468 (mtmm) REVERT: Z 34 LYS cc_start: 0.6153 (mmtp) cc_final: 0.5927 (mttt) REVERT: Z 43 GLN cc_start: 0.9162 (tp-100) cc_final: 0.8928 (tp-100) REVERT: Z 72 ASP cc_start: 0.9164 (t0) cc_final: 0.8914 (t0) REVERT: Z 75 ASN cc_start: 0.9006 (m-40) cc_final: 0.8746 (m-40) REVERT: Z 80 GLU cc_start: 0.8100 (tt0) cc_final: 0.7716 (tt0) REVERT: Z 84 TYR cc_start: 0.8919 (m-80) cc_final: 0.8709 (m-80) REVERT: Z 113 TYR cc_start: 0.9302 (t80) cc_final: 0.8530 (t80) REVERT: Z 161 MET cc_start: 0.8402 (ptm) cc_final: 0.7904 (ppp) REVERT: Z 162 GLU cc_start: 0.8810 (pm20) cc_final: 0.8556 (pm20) REVERT: Z 170 ASP cc_start: 0.9091 (m-30) cc_final: 0.8817 (m-30) REVERT: Z 182 LYS cc_start: 0.8521 (mttt) cc_final: 0.7820 (mtmt) REVERT: Z 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8602 (mtmm) REVERT: a 62 ASP cc_start: 0.8421 (t70) cc_final: 0.8044 (t0) REVERT: a 80 GLU cc_start: 0.8174 (tt0) cc_final: 0.7776 (tt0) REVERT: a 95 ASP cc_start: 0.9496 (t0) cc_final: 0.9248 (t0) REVERT: a 110 TRP cc_start: 0.8555 (m-90) cc_final: 0.8165 (m-10) REVERT: a 161 MET cc_start: 0.8223 (ptm) cc_final: 0.7838 (ppp) REVERT: a 162 GLU cc_start: 0.8802 (pm20) cc_final: 0.8391 (pm20) REVERT: a 182 LYS cc_start: 0.8660 (mttt) cc_final: 0.8261 (mtmt) REVERT: a 201 LYS cc_start: 0.9062 (mttt) cc_final: 0.8559 (mtmm) REVERT: b 62 ASP cc_start: 0.8461 (t70) cc_final: 0.8088 (t0) REVERT: b 80 GLU cc_start: 0.8153 (tt0) cc_final: 0.7772 (tt0) REVERT: b 95 ASP cc_start: 0.9491 (t0) cc_final: 0.9245 (t0) REVERT: b 110 TRP cc_start: 0.8540 (m-90) cc_final: 0.8190 (m-10) REVERT: b 161 MET cc_start: 0.8230 (ptm) cc_final: 0.7840 (ppp) REVERT: b 162 GLU cc_start: 0.8805 (pm20) cc_final: 0.8390 (pm20) REVERT: b 182 LYS cc_start: 0.8649 (mttt) cc_final: 0.8253 (mtmt) REVERT: b 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8577 (mtmm) REVERT: c 62 ASP cc_start: 0.8434 (t70) cc_final: 0.8064 (t0) REVERT: c 80 GLU cc_start: 0.8151 (tt0) cc_final: 0.7764 (tt0) REVERT: c 84 TYR cc_start: 0.8747 (m-10) cc_final: 0.8473 (m-80) REVERT: c 95 ASP cc_start: 0.9488 (t0) cc_final: 0.9242 (t0) REVERT: c 110 TRP cc_start: 0.8556 (m-90) cc_final: 0.8173 (m-10) REVERT: c 161 MET cc_start: 0.8212 (ptm) cc_final: 0.7835 (ppp) REVERT: c 162 GLU cc_start: 0.8804 (pm20) cc_final: 0.8397 (pm20) REVERT: c 182 LYS cc_start: 0.8669 (mttt) cc_final: 0.8274 (mtmt) REVERT: c 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8578 (mtmm) REVERT: d 62 ASP cc_start: 0.8422 (t70) cc_final: 0.8045 (t0) REVERT: d 80 GLU cc_start: 0.8153 (tt0) cc_final: 0.7764 (tt0) REVERT: d 84 TYR cc_start: 0.8746 (m-10) cc_final: 0.8473 (m-80) REVERT: d 95 ASP cc_start: 0.9497 (t0) cc_final: 0.9249 (t0) REVERT: d 110 TRP cc_start: 0.8554 (m-90) cc_final: 0.8169 (m-10) REVERT: d 161 MET cc_start: 0.8221 (ptm) cc_final: 0.7824 (ppp) REVERT: d 162 GLU cc_start: 0.8791 (pm20) cc_final: 0.8381 (pm20) REVERT: d 182 LYS cc_start: 0.8652 (mttt) cc_final: 0.8253 (mtmt) REVERT: d 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8570 (mtmm) REVERT: e 62 ASP cc_start: 0.8426 (t70) cc_final: 0.8051 (t0) REVERT: e 80 GLU cc_start: 0.8171 (tt0) cc_final: 0.7780 (tt0) REVERT: e 84 TYR cc_start: 0.8744 (m-10) cc_final: 0.8472 (m-80) REVERT: e 95 ASP cc_start: 0.9495 (t0) cc_final: 0.9249 (t0) REVERT: e 110 TRP cc_start: 0.8553 (m-90) cc_final: 0.8169 (m-10) REVERT: e 161 MET cc_start: 0.8215 (ptm) cc_final: 0.7834 (ppp) REVERT: e 162 GLU cc_start: 0.8798 (pm20) cc_final: 0.8396 (pm20) REVERT: e 182 LYS cc_start: 0.8662 (mttt) cc_final: 0.8267 (mtmt) REVERT: e 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8571 (mtmm) REVERT: f 62 ASP cc_start: 0.8455 (t70) cc_final: 0.8085 (t0) REVERT: f 80 GLU cc_start: 0.8162 (tt0) cc_final: 0.7768 (tt0) REVERT: f 84 TYR cc_start: 0.8744 (m-10) cc_final: 0.8473 (m-80) REVERT: f 95 ASP cc_start: 0.9491 (t0) cc_final: 0.9244 (t0) REVERT: f 110 TRP cc_start: 0.8551 (m-90) cc_final: 0.8170 (m-10) REVERT: f 161 MET cc_start: 0.8217 (ptm) cc_final: 0.7840 (ppp) REVERT: f 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8386 (pm20) REVERT: f 182 LYS cc_start: 0.8669 (mttt) cc_final: 0.8272 (mtmt) REVERT: f 201 LYS cc_start: 0.9070 (mttt) cc_final: 0.8573 (mtmm) REVERT: g 62 ASP cc_start: 0.8334 (t0) cc_final: 0.7757 (t0) REVERT: g 80 GLU cc_start: 0.8161 (tt0) cc_final: 0.7782 (tt0) REVERT: g 84 TYR cc_start: 0.8849 (m-10) cc_final: 0.8612 (m-10) REVERT: g 95 ASP cc_start: 0.9422 (t0) cc_final: 0.9220 (t0) REVERT: g 135 LYS cc_start: 0.9057 (tttt) cc_final: 0.8804 (ttmm) REVERT: g 170 ASP cc_start: 0.9053 (m-30) cc_final: 0.8846 (m-30) REVERT: g 182 LYS cc_start: 0.8696 (mttt) cc_final: 0.8201 (mtmt) REVERT: g 201 LYS cc_start: 0.8928 (mttt) cc_final: 0.8421 (mtmm) REVERT: h 34 LYS cc_start: 0.6173 (mmtp) cc_final: 0.5931 (mttt) REVERT: h 43 GLN cc_start: 0.9195 (tp40) cc_final: 0.8935 (tp-100) REVERT: h 46 GLN cc_start: 0.8374 (tp-100) cc_final: 0.8127 (tm-30) REVERT: h 72 ASP cc_start: 0.9169 (t0) cc_final: 0.8919 (t0) REVERT: h 75 ASN cc_start: 0.9014 (m-40) cc_final: 0.8773 (m-40) REVERT: h 80 GLU cc_start: 0.8093 (tt0) cc_final: 0.7711 (tt0) REVERT: h 84 TYR cc_start: 0.8910 (m-80) cc_final: 0.8687 (m-80) REVERT: h 113 TYR cc_start: 0.9304 (t80) cc_final: 0.8540 (t80) REVERT: h 161 MET cc_start: 0.8406 (ptm) cc_final: 0.7766 (ppp) REVERT: h 162 GLU cc_start: 0.8802 (pm20) cc_final: 0.8504 (pm20) REVERT: h 170 ASP cc_start: 0.9099 (m-30) cc_final: 0.8827 (m-30) REVERT: h 182 LYS cc_start: 0.8533 (mttt) cc_final: 0.7823 (mtmt) REVERT: h 201 LYS cc_start: 0.9046 (mttt) cc_final: 0.8598 (mtmm) REVERT: i 34 LYS cc_start: 0.6302 (mmtp) cc_final: 0.5809 (mttt) REVERT: i 62 ASP cc_start: 0.8355 (t0) cc_final: 0.8124 (t0) REVERT: i 65 ASN cc_start: 0.8997 (t0) cc_final: 0.8418 (t0) REVERT: i 67 TYR cc_start: 0.9080 (m-80) cc_final: 0.8548 (m-10) REVERT: i 80 GLU cc_start: 0.8198 (tt0) cc_final: 0.7811 (tt0) REVERT: i 84 TYR cc_start: 0.8852 (m-80) cc_final: 0.8524 (m-80) REVERT: i 90 TYR cc_start: 0.8902 (m-80) cc_final: 0.8432 (m-80) REVERT: i 161 MET cc_start: 0.8172 (ptm) cc_final: 0.7437 (ppp) REVERT: i 162 GLU cc_start: 0.8675 (pm20) cc_final: 0.8179 (pm20) REVERT: i 170 ASP cc_start: 0.9080 (m-30) cc_final: 0.8835 (m-30) REVERT: i 182 LYS cc_start: 0.8674 (mttt) cc_final: 0.7957 (mtmt) REVERT: i 201 LYS cc_start: 0.9015 (mttt) cc_final: 0.8465 (mtmm) REVERT: j 34 LYS cc_start: 0.6220 (mmtp) cc_final: 0.5742 (mttt) REVERT: j 62 ASP cc_start: 0.8362 (t0) cc_final: 0.8133 (t0) REVERT: j 65 ASN cc_start: 0.8972 (t0) cc_final: 0.8409 (t0) REVERT: j 67 TYR cc_start: 0.9080 (m-80) cc_final: 0.8547 (m-10) REVERT: j 80 GLU cc_start: 0.8188 (tt0) cc_final: 0.7811 (tt0) REVERT: j 84 TYR cc_start: 0.8842 (m-80) cc_final: 0.8520 (m-80) REVERT: j 161 MET cc_start: 0.8155 (ptm) cc_final: 0.7401 (ppp) REVERT: j 162 GLU cc_start: 0.8704 (pm20) cc_final: 0.8238 (pm20) REVERT: j 170 ASP cc_start: 0.9062 (m-30) cc_final: 0.8803 (m-30) REVERT: j 182 LYS cc_start: 0.8660 (mttt) cc_final: 0.7929 (mtmt) REVERT: j 201 LYS cc_start: 0.9003 (mttt) cc_final: 0.8475 (mtmm) REVERT: k 34 LYS cc_start: 0.6289 (mmtp) cc_final: 0.5797 (mttt) REVERT: k 62 ASP cc_start: 0.8364 (t0) cc_final: 0.8132 (t0) REVERT: k 65 ASN cc_start: 0.8992 (t0) cc_final: 0.8421 (t0) REVERT: k 67 TYR cc_start: 0.9102 (m-80) cc_final: 0.8561 (m-10) REVERT: k 80 GLU cc_start: 0.8210 (tt0) cc_final: 0.7819 (tt0) REVERT: k 84 TYR cc_start: 0.8849 (m-80) cc_final: 0.8522 (m-80) REVERT: k 90 TYR cc_start: 0.8916 (m-80) cc_final: 0.8444 (m-80) REVERT: k 161 MET cc_start: 0.8187 (ptm) cc_final: 0.7433 (ppp) REVERT: k 162 GLU cc_start: 0.8685 (pm20) cc_final: 0.8183 (pm20) REVERT: k 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8839 (m-30) REVERT: k 182 LYS cc_start: 0.8652 (mttt) cc_final: 0.7938 (mtmt) REVERT: k 201 LYS cc_start: 0.9015 (mttt) cc_final: 0.8466 (mtmm) REVERT: l 34 LYS cc_start: 0.6160 (mmtp) cc_final: 0.5924 (mttt) REVERT: l 43 GLN cc_start: 0.9156 (tp-100) cc_final: 0.8943 (tp-100) REVERT: l 46 GLN cc_start: 0.8368 (tp-100) cc_final: 0.8113 (tm-30) REVERT: l 72 ASP cc_start: 0.9174 (t0) cc_final: 0.8924 (t0) REVERT: l 75 ASN cc_start: 0.8986 (m-40) cc_final: 0.8741 (m-40) REVERT: l 80 GLU cc_start: 0.8102 (tt0) cc_final: 0.7715 (tt0) REVERT: l 84 TYR cc_start: 0.8900 (m-80) cc_final: 0.8684 (m-80) REVERT: l 113 TYR cc_start: 0.9297 (t80) cc_final: 0.8530 (t80) REVERT: l 161 MET cc_start: 0.8410 (ptm) cc_final: 0.7752 (ppp) REVERT: l 162 GLU cc_start: 0.8813 (pm20) cc_final: 0.8497 (pm20) REVERT: l 170 ASP cc_start: 0.9098 (m-30) cc_final: 0.8826 (m-30) REVERT: l 182 LYS cc_start: 0.8522 (mttt) cc_final: 0.7823 (mtmt) REVERT: l 201 LYS cc_start: 0.9048 (mttt) cc_final: 0.8594 (mtmm) REVERT: m 62 ASP cc_start: 0.8374 (t0) cc_final: 0.7851 (t0) REVERT: m 80 GLU cc_start: 0.8160 (tt0) cc_final: 0.7766 (tt0) REVERT: m 135 LYS cc_start: 0.9062 (tttt) cc_final: 0.8816 (ttmm) REVERT: m 182 LYS cc_start: 0.8691 (mttt) cc_final: 0.8216 (mtmt) REVERT: m 201 LYS cc_start: 0.8944 (mttt) cc_final: 0.8437 (mtmm) REVERT: n 62 ASP cc_start: 0.8423 (t70) cc_final: 0.8050 (t0) REVERT: n 80 GLU cc_start: 0.8137 (tt0) cc_final: 0.7768 (tt0) REVERT: n 84 TYR cc_start: 0.8747 (m-10) cc_final: 0.8473 (m-80) REVERT: n 95 ASP cc_start: 0.9498 (t0) cc_final: 0.9252 (t0) REVERT: n 110 TRP cc_start: 0.8546 (m-90) cc_final: 0.8162 (m-10) REVERT: n 161 MET cc_start: 0.8218 (ptm) cc_final: 0.7830 (ppp) REVERT: n 162 GLU cc_start: 0.8806 (pm20) cc_final: 0.8392 (pm20) REVERT: n 182 LYS cc_start: 0.8669 (mttt) cc_final: 0.8272 (mtmt) REVERT: n 201 LYS cc_start: 0.9059 (mttt) cc_final: 0.8582 (mtmm) REVERT: o 34 LYS cc_start: 0.6168 (mmtp) cc_final: 0.5931 (mttt) REVERT: o 43 GLN cc_start: 0.9217 (tp40) cc_final: 0.8945 (tp-100) REVERT: o 46 GLN cc_start: 0.8392 (tp-100) cc_final: 0.8137 (tm-30) REVERT: o 72 ASP cc_start: 0.9163 (t0) cc_final: 0.8919 (t0) REVERT: o 75 ASN cc_start: 0.9009 (m-40) cc_final: 0.8773 (m-40) REVERT: o 80 GLU cc_start: 0.8092 (tt0) cc_final: 0.7711 (tt0) REVERT: o 84 TYR cc_start: 0.8918 (m-80) cc_final: 0.8693 (m-80) REVERT: o 113 TYR cc_start: 0.9308 (t80) cc_final: 0.8543 (t80) REVERT: o 161 MET cc_start: 0.8402 (ptm) cc_final: 0.7747 (ppp) REVERT: o 162 GLU cc_start: 0.8810 (pm20) cc_final: 0.8495 (pm20) REVERT: o 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8809 (m-30) REVERT: o 182 LYS cc_start: 0.8501 (mttt) cc_final: 0.7798 (mtmt) REVERT: o 201 LYS cc_start: 0.9050 (mttt) cc_final: 0.8605 (mtmm) REVERT: p 62 ASP cc_start: 0.8337 (t0) cc_final: 0.7758 (t0) REVERT: p 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7783 (tt0) REVERT: p 84 TYR cc_start: 0.8846 (m-10) cc_final: 0.8609 (m-10) REVERT: p 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8811 (ttmm) REVERT: p 170 ASP cc_start: 0.9047 (m-30) cc_final: 0.8846 (m-30) REVERT: p 182 LYS cc_start: 0.8706 (mttt) cc_final: 0.8214 (mtmt) REVERT: p 201 LYS cc_start: 0.8931 (mttt) cc_final: 0.8427 (mtmm) REVERT: q 46 GLN cc_start: 0.8243 (tm-30) cc_final: 0.8009 (tm-30) REVERT: q 62 ASP cc_start: 0.8355 (t0) cc_final: 0.7966 (t0) REVERT: q 80 GLU cc_start: 0.8132 (tt0) cc_final: 0.7734 (tt0) REVERT: q 84 TYR cc_start: 0.8841 (m-10) cc_final: 0.8592 (m-80) REVERT: q 95 ASP cc_start: 0.9443 (t0) cc_final: 0.9241 (t0) REVERT: q 110 TRP cc_start: 0.8614 (m-90) cc_final: 0.7761 (m-10) REVERT: q 161 MET cc_start: 0.8227 (ptm) cc_final: 0.7643 (ppp) REVERT: q 162 GLU cc_start: 0.8746 (pm20) cc_final: 0.8048 (pm20) REVERT: q 182 LYS cc_start: 0.8690 (mttt) cc_final: 0.7752 (ptpt) REVERT: q 189 LYS cc_start: 0.8813 (mmtp) cc_final: 0.8540 (mmtp) REVERT: q 201 LYS cc_start: 0.9118 (mttt) cc_final: 0.8558 (mtmm) REVERT: q 217 TYR cc_start: 0.9040 (m-80) cc_final: 0.8791 (m-10) REVERT: r 46 GLN cc_start: 0.8239 (tm-30) cc_final: 0.8007 (tm-30) REVERT: r 62 ASP cc_start: 0.8362 (t0) cc_final: 0.7977 (t0) REVERT: r 80 GLU cc_start: 0.8131 (tt0) cc_final: 0.7733 (tt0) REVERT: r 84 TYR cc_start: 0.8834 (m-10) cc_final: 0.8588 (m-80) REVERT: r 95 ASP cc_start: 0.9440 (t0) cc_final: 0.9239 (t0) REVERT: r 110 TRP cc_start: 0.8615 (m-90) cc_final: 0.7760 (m-10) REVERT: r 161 MET cc_start: 0.8228 (ptm) cc_final: 0.7635 (ppp) REVERT: r 162 GLU cc_start: 0.8744 (pm20) cc_final: 0.8052 (pm20) REVERT: r 182 LYS cc_start: 0.8667 (mttt) cc_final: 0.7751 (ptpt) REVERT: r 189 LYS cc_start: 0.8813 (mmtp) cc_final: 0.8542 (mmtp) REVERT: r 201 LYS cc_start: 0.9097 (mttt) cc_final: 0.8535 (mtmm) REVERT: s 46 GLN cc_start: 0.8243 (tm-30) cc_final: 0.8005 (tm-30) REVERT: s 62 ASP cc_start: 0.8361 (t0) cc_final: 0.7975 (t0) REVERT: s 80 GLU cc_start: 0.8130 (tt0) cc_final: 0.7733 (tt0) REVERT: s 84 TYR cc_start: 0.8835 (m-10) cc_final: 0.8592 (m-80) REVERT: s 95 ASP cc_start: 0.9445 (t0) cc_final: 0.9242 (t0) REVERT: s 110 TRP cc_start: 0.8608 (m-90) cc_final: 0.7742 (m-10) REVERT: s 161 MET cc_start: 0.8230 (ptm) cc_final: 0.7644 (ppp) REVERT: s 162 GLU cc_start: 0.8746 (pm20) cc_final: 0.8051 (pm20) REVERT: s 170 ASP cc_start: 0.9007 (m-30) cc_final: 0.8793 (m-30) REVERT: s 182 LYS cc_start: 0.8665 (mttt) cc_final: 0.7751 (ptpt) REVERT: s 189 LYS cc_start: 0.8807 (mmtp) cc_final: 0.8534 (mmtp) REVERT: s 201 LYS cc_start: 0.9099 (mttt) cc_final: 0.8532 (mtmm) REVERT: s 217 TYR cc_start: 0.9042 (m-80) cc_final: 0.8840 (m-10) REVERT: t 34 LYS cc_start: 0.6146 (mmtp) cc_final: 0.5900 (mttt) REVERT: t 43 GLN cc_start: 0.9198 (tp40) cc_final: 0.8930 (tp-100) REVERT: t 46 GLN cc_start: 0.8371 (tp-100) cc_final: 0.8122 (tm-30) REVERT: t 72 ASP cc_start: 0.9168 (t0) cc_final: 0.8926 (t0) REVERT: t 75 ASN cc_start: 0.8989 (m-40) cc_final: 0.8754 (m-40) REVERT: t 80 GLU cc_start: 0.8105 (tt0) cc_final: 0.7717 (tt0) REVERT: t 84 TYR cc_start: 0.8903 (m-80) cc_final: 0.8687 (m-80) REVERT: t 113 TYR cc_start: 0.9298 (t80) cc_final: 0.8531 (t80) REVERT: t 161 MET cc_start: 0.8402 (ptm) cc_final: 0.7917 (ppp) REVERT: t 162 GLU cc_start: 0.8806 (pm20) cc_final: 0.8563 (pm20) REVERT: t 170 ASP cc_start: 0.9097 (m-30) cc_final: 0.8825 (m-30) REVERT: t 182 LYS cc_start: 0.8536 (mttt) cc_final: 0.7836 (mtmt) REVERT: t 201 LYS cc_start: 0.9049 (mttt) cc_final: 0.8592 (mtmm) REVERT: u 62 ASP cc_start: 0.8376 (t0) cc_final: 0.7852 (t0) REVERT: u 80 GLU cc_start: 0.8158 (tt0) cc_final: 0.7775 (tt0) REVERT: u 135 LYS cc_start: 0.9062 (tttt) cc_final: 0.8811 (ttmm) REVERT: u 182 LYS cc_start: 0.8694 (mttt) cc_final: 0.8217 (mtmt) REVERT: u 201 LYS cc_start: 0.8940 (mttt) cc_final: 0.8444 (mtmm) REVERT: v 62 ASP cc_start: 0.8435 (t70) cc_final: 0.8062 (t0) REVERT: v 80 GLU cc_start: 0.8142 (tt0) cc_final: 0.7774 (tt0) REVERT: v 84 TYR cc_start: 0.8739 (m-10) cc_final: 0.8469 (m-80) REVERT: v 95 ASP cc_start: 0.9498 (t0) cc_final: 0.9251 (t0) REVERT: v 110 TRP cc_start: 0.8547 (m-90) cc_final: 0.8168 (m-10) REVERT: v 161 MET cc_start: 0.8215 (ptm) cc_final: 0.7834 (ppp) REVERT: v 162 GLU cc_start: 0.8800 (pm20) cc_final: 0.8388 (pm20) REVERT: v 170 ASP cc_start: 0.9120 (m-30) cc_final: 0.8917 (m-30) REVERT: v 182 LYS cc_start: 0.8653 (mttt) cc_final: 0.8258 (mtmt) REVERT: v 201 LYS cc_start: 0.9059 (mttt) cc_final: 0.8578 (mtmm) REVERT: w 34 LYS cc_start: 0.6147 (mmtp) cc_final: 0.5901 (mttt) REVERT: w 43 GLN cc_start: 0.9201 (tp40) cc_final: 0.8912 (tp-100) REVERT: w 46 GLN cc_start: 0.8375 (tp-100) cc_final: 0.8127 (tm-30) REVERT: w 72 ASP cc_start: 0.9174 (t0) cc_final: 0.8925 (t0) REVERT: w 75 ASN cc_start: 0.9008 (m-40) cc_final: 0.8769 (m-40) REVERT: w 80 GLU cc_start: 0.8098 (tt0) cc_final: 0.7714 (tt0) REVERT: w 84 TYR cc_start: 0.8913 (m-80) cc_final: 0.8694 (m-80) REVERT: w 113 TYR cc_start: 0.9219 (t80) cc_final: 0.8741 (t80) REVERT: w 161 MET cc_start: 0.8410 (ptm) cc_final: 0.7912 (ppp) REVERT: w 162 GLU cc_start: 0.8814 (pm20) cc_final: 0.8566 (pm20) REVERT: w 170 ASP cc_start: 0.9097 (m-30) cc_final: 0.8822 (m-30) REVERT: w 182 LYS cc_start: 0.8507 (mttt) cc_final: 0.7806 (mtmt) REVERT: w 201 LYS cc_start: 0.9063 (mttt) cc_final: 0.8602 (mtmm) REVERT: x 62 ASP cc_start: 0.8377 (t0) cc_final: 0.7850 (t0) REVERT: x 80 GLU cc_start: 0.8156 (tt0) cc_final: 0.7774 (tt0) REVERT: x 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8808 (ttmm) REVERT: x 170 ASP cc_start: 0.9049 (m-30) cc_final: 0.8843 (m-30) REVERT: x 182 LYS cc_start: 0.8727 (mttt) cc_final: 0.8274 (mtmt) REVERT: x 201 LYS cc_start: 0.8938 (mttt) cc_final: 0.8441 (mtmm) REVERT: y 62 ASP cc_start: 0.8433 (t70) cc_final: 0.8060 (t0) REVERT: y 80 GLU cc_start: 0.8152 (tt0) cc_final: 0.7764 (tt0) REVERT: y 95 ASP cc_start: 0.9495 (t0) cc_final: 0.9249 (t0) REVERT: y 110 TRP cc_start: 0.8550 (m-90) cc_final: 0.8165 (m-10) REVERT: y 161 MET cc_start: 0.8217 (ptm) cc_final: 0.7835 (ppp) REVERT: y 162 GLU cc_start: 0.8800 (pm20) cc_final: 0.8388 (pm20) REVERT: y 182 LYS cc_start: 0.8667 (mttt) cc_final: 0.8270 (mtmt) REVERT: y 201 LYS cc_start: 0.9064 (mttt) cc_final: 0.8575 (mtmm) REVERT: z 46 GLN cc_start: 0.8193 (tm-30) cc_final: 0.7948 (tm-30) REVERT: z 62 ASP cc_start: 0.8362 (t0) cc_final: 0.7959 (t0) REVERT: z 80 GLU cc_start: 0.8126 (tt0) cc_final: 0.7728 (tt0) REVERT: z 84 TYR cc_start: 0.8844 (m-10) cc_final: 0.8594 (m-80) REVERT: z 110 TRP cc_start: 0.8611 (m-90) cc_final: 0.7747 (m-10) REVERT: z 161 MET cc_start: 0.8310 (ptm) cc_final: 0.7859 (ppp) REVERT: z 162 GLU cc_start: 0.8763 (pm20) cc_final: 0.8027 (pm20) REVERT: z 182 LYS cc_start: 0.8710 (mttt) cc_final: 0.7760 (ptpt) REVERT: z 201 LYS cc_start: 0.9096 (mttt) cc_final: 0.8571 (mtmm) REVERT: 1 46 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7999 (tm-30) REVERT: 1 62 ASP cc_start: 0.8360 (t0) cc_final: 0.7972 (t0) REVERT: 1 80 GLU cc_start: 0.8128 (tt0) cc_final: 0.7732 (tt0) REVERT: 1 84 TYR cc_start: 0.8835 (m-10) cc_final: 0.8590 (m-80) REVERT: 1 95 ASP cc_start: 0.9448 (t0) cc_final: 0.9244 (t0) REVERT: 1 110 TRP cc_start: 0.8619 (m-90) cc_final: 0.7766 (m-10) REVERT: 1 161 MET cc_start: 0.8225 (ptm) cc_final: 0.7623 (ppp) REVERT: 1 162 GLU cc_start: 0.8760 (pm20) cc_final: 0.8053 (pm20) REVERT: 1 182 LYS cc_start: 0.8635 (mttt) cc_final: 0.7729 (ptpt) REVERT: 1 189 LYS cc_start: 0.8811 (mmtp) cc_final: 0.8537 (mmtp) REVERT: 1 201 LYS cc_start: 0.9110 (mttt) cc_final: 0.8554 (mtmm) REVERT: 1 217 TYR cc_start: 0.9043 (m-80) cc_final: 0.8792 (m-10) REVERT: 2 46 GLN cc_start: 0.8246 (tm-30) cc_final: 0.8004 (tm-30) REVERT: 2 62 ASP cc_start: 0.8366 (t0) cc_final: 0.7981 (t0) REVERT: 2 80 GLU cc_start: 0.8169 (tt0) cc_final: 0.7766 (tt0) REVERT: 2 84 TYR cc_start: 0.8838 (m-10) cc_final: 0.8591 (m-80) REVERT: 2 95 ASP cc_start: 0.9438 (t0) cc_final: 0.9238 (t0) REVERT: 2 110 TRP cc_start: 0.8611 (m-90) cc_final: 0.7747 (m-10) REVERT: 2 161 MET cc_start: 0.8226 (ptm) cc_final: 0.7626 (ppp) REVERT: 2 162 GLU cc_start: 0.8742 (pm20) cc_final: 0.8047 (pm20) REVERT: 2 182 LYS cc_start: 0.8661 (mttt) cc_final: 0.7747 (ptpt) REVERT: 2 189 LYS cc_start: 0.8835 (mmtp) cc_final: 0.8579 (mmtp) REVERT: 2 201 LYS cc_start: 0.9084 (mttt) cc_final: 0.8555 (mtmm) REVERT: 3 62 ASP cc_start: 0.8418 (t70) cc_final: 0.8043 (t0) REVERT: 3 80 GLU cc_start: 0.8139 (tt0) cc_final: 0.7757 (tt0) REVERT: 3 84 TYR cc_start: 0.8748 (m-10) cc_final: 0.8475 (m-80) REVERT: 3 95 ASP cc_start: 0.9494 (t0) cc_final: 0.9247 (t0) REVERT: 3 110 TRP cc_start: 0.8547 (m-90) cc_final: 0.8160 (m-10) REVERT: 3 161 MET cc_start: 0.8218 (ptm) cc_final: 0.7830 (ppp) REVERT: 3 162 GLU cc_start: 0.8808 (pm20) cc_final: 0.8399 (pm20) REVERT: 3 182 LYS cc_start: 0.8665 (mttt) cc_final: 0.8267 (mtmt) REVERT: 3 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8576 (mtmm) REVERT: 4 62 ASP cc_start: 0.8379 (t0) cc_final: 0.7857 (t0) REVERT: 4 80 GLU cc_start: 0.8167 (tt0) cc_final: 0.7771 (tt0) REVERT: 4 135 LYS cc_start: 0.9067 (tttt) cc_final: 0.8806 (ttmm) REVERT: 4 170 ASP cc_start: 0.9053 (m-30) cc_final: 0.8846 (m-30) REVERT: 4 182 LYS cc_start: 0.8706 (mttt) cc_final: 0.8212 (mtmt) REVERT: 4 201 LYS cc_start: 0.8937 (mttt) cc_final: 0.8434 (mtmm) REVERT: 5 34 LYS cc_start: 0.6297 (mmtp) cc_final: 0.5806 (mttt) REVERT: 5 62 ASP cc_start: 0.8367 (t0) cc_final: 0.8134 (t0) REVERT: 5 65 ASN cc_start: 0.8995 (t0) cc_final: 0.8424 (t0) REVERT: 5 67 TYR cc_start: 0.9103 (m-80) cc_final: 0.8568 (m-10) REVERT: 5 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7813 (tt0) REVERT: 5 84 TYR cc_start: 0.8851 (m-80) cc_final: 0.8524 (m-80) REVERT: 5 90 TYR cc_start: 0.8915 (m-80) cc_final: 0.8440 (m-80) REVERT: 5 161 MET cc_start: 0.8177 (ptm) cc_final: 0.7443 (ppp) REVERT: 5 162 GLU cc_start: 0.8674 (pm20) cc_final: 0.8177 (pm20) REVERT: 5 170 ASP cc_start: 0.9078 (m-30) cc_final: 0.8831 (m-30) REVERT: 5 182 LYS cc_start: 0.8667 (mttt) cc_final: 0.7950 (mtmt) REVERT: 5 201 LYS cc_start: 0.9013 (mttt) cc_final: 0.8466 (mtmm) REVERT: 6 34 LYS cc_start: 0.6291 (mmtp) cc_final: 0.5798 (mttt) REVERT: 6 62 ASP cc_start: 0.8356 (t0) cc_final: 0.8123 (t0) REVERT: 6 65 ASN cc_start: 0.8993 (t0) cc_final: 0.8419 (t0) REVERT: 6 67 TYR cc_start: 0.9107 (m-80) cc_final: 0.8567 (m-10) REVERT: 6 80 GLU cc_start: 0.8197 (tt0) cc_final: 0.7809 (tt0) REVERT: 6 84 TYR cc_start: 0.8848 (m-80) cc_final: 0.8524 (m-80) REVERT: 6 90 TYR cc_start: 0.8925 (m-80) cc_final: 0.8441 (m-80) REVERT: 6 161 MET cc_start: 0.8182 (ptm) cc_final: 0.7432 (ppp) REVERT: 6 162 GLU cc_start: 0.8678 (pm20) cc_final: 0.8182 (pm20) REVERT: 6 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8834 (m-30) REVERT: 6 182 LYS cc_start: 0.8665 (mttt) cc_final: 0.7949 (mtmt) REVERT: 6 201 LYS cc_start: 0.9000 (mttt) cc_final: 0.8471 (mtmm) REVERT: 7 34 LYS cc_start: 0.6291 (mmtp) cc_final: 0.5791 (mttt) REVERT: 7 62 ASP cc_start: 0.8352 (t0) cc_final: 0.8119 (t0) REVERT: 7 65 ASN cc_start: 0.9007 (t0) cc_final: 0.8419 (t0) REVERT: 7 67 TYR cc_start: 0.9100 (m-80) cc_final: 0.8553 (m-10) REVERT: 7 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7811 (tt0) REVERT: 7 84 TYR cc_start: 0.8876 (m-80) cc_final: 0.8541 (m-80) REVERT: 7 95 ASP cc_start: 0.9364 (t0) cc_final: 0.9159 (t70) REVERT: 7 161 MET cc_start: 0.8198 (ptm) cc_final: 0.7422 (ppp) REVERT: 7 162 GLU cc_start: 0.8694 (pm20) cc_final: 0.8188 (pm20) REVERT: 7 170 ASP cc_start: 0.9090 (m-30) cc_final: 0.8838 (m-30) REVERT: 7 182 LYS cc_start: 0.8631 (mttt) cc_final: 0.7905 (mtmt) REVERT: 7 201 LYS cc_start: 0.9007 (mttt) cc_final: 0.8456 (mtmm) REVERT: 8 34 LYS cc_start: 0.6155 (mmtp) cc_final: 0.5921 (mttt) REVERT: 8 43 GLN cc_start: 0.9196 (tp40) cc_final: 0.8927 (tp-100) REVERT: 8 46 GLN cc_start: 0.8371 (tp-100) cc_final: 0.8119 (tm-30) REVERT: 8 72 ASP cc_start: 0.9174 (t0) cc_final: 0.8915 (t0) REVERT: 8 75 ASN cc_start: 0.8987 (m-40) cc_final: 0.8736 (m-40) REVERT: 8 80 GLU cc_start: 0.8107 (tt0) cc_final: 0.7719 (tt0) REVERT: 8 84 TYR cc_start: 0.8902 (m-80) cc_final: 0.8682 (m-80) REVERT: 8 113 TYR cc_start: 0.9295 (t80) cc_final: 0.8527 (t80) REVERT: 8 161 MET cc_start: 0.8397 (ptm) cc_final: 0.7906 (ppp) REVERT: 8 162 GLU cc_start: 0.8816 (pm20) cc_final: 0.8566 (pm20) REVERT: 8 170 ASP cc_start: 0.9091 (m-30) cc_final: 0.8820 (m-30) REVERT: 8 182 LYS cc_start: 0.8523 (mttt) cc_final: 0.7826 (mtmt) REVERT: 8 201 LYS cc_start: 0.9052 (mttt) cc_final: 0.8588 (mtmm) outliers start: 458 outliers final: 323 residues processed: 3468 average time/residue: 0.8674 time to fit residues: 5284.9212 Evaluate side-chains 3448 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 3125 time to evaluate : 8.355 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 44 THR Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 160 ASN Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 160 ASN Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 44 THR Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 108 VAL Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 160 ASN Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 160 ASN Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 160 ASN Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 45 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 108 VAL Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain O residue 211 ILE Chi-restraints excluded: chain P residue 44 THR Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 160 ASN Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 86 ILE Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 160 ASN Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 160 ASN Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 205 ASP Chi-restraints excluded: chain U residue 86 ILE Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 160 ASN Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 160 ASN Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 44 THR Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 45 LEU Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 108 VAL Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain Z residue 211 ILE Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 44 THR Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 108 VAL Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 44 THR Chi-restraints excluded: chain f residue 108 VAL Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 44 THR Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 45 LEU Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 108 VAL Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain l residue 211 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 142 LYS Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain n residue 44 THR Chi-restraints excluded: chain n residue 108 VAL Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 44 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 108 VAL Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 211 ILE Chi-restraints excluded: chain p residue 36 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 45 LEU Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 142 LYS Chi-restraints excluded: chain p residue 160 ASN Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain q residue 86 ILE Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 160 ASN Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 160 ASN Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 44 THR Chi-restraints excluded: chain t residue 45 LEU Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 108 VAL Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 142 LYS Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 108 VAL Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 108 VAL Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain w residue 211 ILE Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 142 LYS Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 44 THR Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 160 ASN Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 86 ILE Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 160 ASN Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 160 ASN Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 44 THR Chi-restraints excluded: chain 3 residue 108 VAL Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 160 ASN Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 5 residue 44 THR Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 7 residue 44 THR Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 44 THR Chi-restraints excluded: chain 8 residue 45 LEU Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 108 VAL Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 205 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1014 optimal weight: 10.0000 chunk 691 optimal weight: 10.0000 chunk 17 optimal weight: 10.0000 chunk 906 optimal weight: 6.9990 chunk 502 optimal weight: 0.9990 chunk 1039 optimal weight: 1.9990 chunk 841 optimal weight: 20.0000 chunk 1 optimal weight: 10.0000 chunk 621 optimal weight: 8.9990 chunk 1093 optimal weight: 20.0000 chunk 307 optimal weight: 10.0000 overall best weight: 5.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 GLN F 77 HIS ** F 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 77 HIS ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 GLN ** f 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 77 HIS ** j 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8279 moved from start: 0.3322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 114120 Z= 0.347 Angle : 0.614 5.829 157320 Z= 0.337 Chirality : 0.041 0.148 17160 Planarity : 0.004 0.033 18360 Dihedral : 18.483 88.327 20520 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 6.60 % Allowed : 18.40 % Favored : 75.00 % 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: -2.24 (0.06), residues: 12660 helix: -2.95 (0.12), residues: 1080 sheet: -1.11 (0.06), residues: 5340 loop : -1.44 (0.06), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP z 110 HIS 0.008 0.002 HIS n 91 PHE 0.015 0.002 PHE v 187 TYR 0.015 0.002 TYR S 186 ARG 0.005 0.001 ARG O 183 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3759 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 685 poor density : 3074 time to evaluate : 8.491 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: A 62 ASP cc_start: 0.8702 (t70) cc_final: 0.8233 (t0) REVERT: A 80 GLU cc_start: 0.8210 (tt0) cc_final: 0.7807 (tt0) REVERT: A 84 TYR cc_start: 0.8826 (m-80) cc_final: 0.8532 (m-80) REVERT: A 95 ASP cc_start: 0.9502 (t0) cc_final: 0.9267 (t0) REVERT: A 161 MET cc_start: 0.8296 (ptm) cc_final: 0.7900 (ppp) REVERT: A 162 GLU cc_start: 0.8781 (pm20) cc_final: 0.8371 (pm20) REVERT: A 182 LYS cc_start: 0.8620 (mttt) cc_final: 0.8194 (mtmt) REVERT: A 201 LYS cc_start: 0.9073 (mttt) cc_final: 0.8582 (mtmm) REVERT: B 43 GLN cc_start: 0.9324 (tp40) cc_final: 0.9042 (tp40) REVERT: B 46 GLN cc_start: 0.8354 (tm-30) cc_final: 0.8108 (tm-30) REVERT: B 62 ASP cc_start: 0.8459 (t0) cc_final: 0.7995 (t0) REVERT: B 80 GLU cc_start: 0.8135 (tt0) cc_final: 0.7744 (tt0) REVERT: B 84 TYR cc_start: 0.8861 (m-10) cc_final: 0.8574 (m-80) REVERT: B 161 MET cc_start: 0.8291 (OUTLIER) cc_final: 0.7713 (ppp) REVERT: B 182 LYS cc_start: 0.8693 (mttt) cc_final: 0.8058 (mtmt) REVERT: B 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8563 (mtmm) REVERT: C 62 ASP cc_start: 0.8502 (t0) cc_final: 0.7966 (t70) REVERT: C 80 GLU cc_start: 0.8211 (tt0) cc_final: 0.7802 (tt0) REVERT: C 135 LYS cc_start: 0.9112 (tttt) cc_final: 0.8828 (ttmm) REVERT: C 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8830 (m-30) REVERT: C 182 LYS cc_start: 0.8720 (mttt) cc_final: 0.8253 (mtmt) REVERT: C 201 LYS cc_start: 0.9094 (mttt) cc_final: 0.8517 (mtmm) REVERT: D 34 LYS cc_start: 0.6358 (mmtp) cc_final: 0.6076 (mttt) REVERT: D 62 ASP cc_start: 0.8451 (t0) cc_final: 0.8184 (t0) REVERT: D 65 ASN cc_start: 0.9061 (t0) cc_final: 0.8463 (t0) REVERT: D 67 TYR cc_start: 0.9215 (m-80) cc_final: 0.8579 (m-10) REVERT: D 80 GLU cc_start: 0.8227 (tt0) cc_final: 0.7835 (tt0) REVERT: D 161 MET cc_start: 0.8264 (ptm) cc_final: 0.7385 (ppp) REVERT: D 162 GLU cc_start: 0.8660 (pm20) cc_final: 0.7702 (pm20) REVERT: D 170 ASP cc_start: 0.9060 (m-30) cc_final: 0.8753 (m-30) REVERT: D 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.7723 (ptpt) REVERT: D 189 LYS cc_start: 0.8904 (mmtp) cc_final: 0.8294 (mttm) REVERT: D 201 LYS cc_start: 0.9046 (mttt) cc_final: 0.8462 (mtmm) REVERT: E 34 LYS cc_start: 0.6152 (mmtp) cc_final: 0.5931 (mttt) REVERT: E 46 GLN cc_start: 0.8605 (tp-100) cc_final: 0.8230 (tm-30) REVERT: E 62 ASP cc_start: 0.8544 (t70) cc_final: 0.8307 (t70) REVERT: E 72 ASP cc_start: 0.9132 (t0) cc_final: 0.8846 (t0) REVERT: E 75 ASN cc_start: 0.8985 (m-40) cc_final: 0.8737 (m-40) REVERT: E 80 GLU cc_start: 0.8100 (tt0) cc_final: 0.7719 (tt0) REVERT: E 113 TYR cc_start: 0.9356 (t80) cc_final: 0.8678 (t80) REVERT: E 161 MET cc_start: 0.8450 (ptm) cc_final: 0.7773 (ppp) REVERT: E 162 GLU cc_start: 0.8772 (pm20) cc_final: 0.8489 (pm20) REVERT: E 170 ASP cc_start: 0.9080 (m-30) cc_final: 0.8816 (m-30) REVERT: E 182 LYS cc_start: 0.8553 (mttt) cc_final: 0.7922 (mtmt) REVERT: E 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8569 (mtmm) REVERT: F 62 ASP cc_start: 0.8700 (t70) cc_final: 0.8233 (t0) REVERT: F 80 GLU cc_start: 0.8188 (tt0) cc_final: 0.7793 (tt0) REVERT: F 84 TYR cc_start: 0.8829 (m-80) cc_final: 0.8535 (m-80) REVERT: F 95 ASP cc_start: 0.9498 (t0) cc_final: 0.9262 (t0) REVERT: F 161 MET cc_start: 0.8295 (ptm) cc_final: 0.7895 (ppp) REVERT: F 162 GLU cc_start: 0.8792 (pm20) cc_final: 0.8379 (pm20) REVERT: F 182 LYS cc_start: 0.8625 (mttt) cc_final: 0.8201 (mtmt) REVERT: F 201 LYS cc_start: 0.9069 (mttt) cc_final: 0.8582 (mtmm) REVERT: G 34 LYS cc_start: 0.6150 (mmtp) cc_final: 0.5933 (mttt) REVERT: G 46 GLN cc_start: 0.8604 (tp-100) cc_final: 0.8250 (tm-30) REVERT: G 52 MET cc_start: 0.8648 (ttm) cc_final: 0.8423 (ttm) REVERT: G 72 ASP cc_start: 0.9141 (t0) cc_final: 0.8847 (t0) REVERT: G 75 ASN cc_start: 0.8960 (m-40) cc_final: 0.8710 (m-40) REVERT: G 80 GLU cc_start: 0.8120 (tt0) cc_final: 0.7725 (tt0) REVERT: G 113 TYR cc_start: 0.9342 (t80) cc_final: 0.8672 (t80) REVERT: G 161 MET cc_start: 0.8452 (ptm) cc_final: 0.7771 (ppp) REVERT: G 162 GLU cc_start: 0.8772 (pm20) cc_final: 0.8493 (pm20) REVERT: G 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8814 (m-30) REVERT: G 182 LYS cc_start: 0.8556 (mttt) cc_final: 0.7924 (mtmt) REVERT: G 201 LYS cc_start: 0.9068 (mttt) cc_final: 0.8550 (mtmm) REVERT: H 34 LYS cc_start: 0.6360 (mmtp) cc_final: 0.6077 (mttt) REVERT: H 62 ASP cc_start: 0.8449 (t0) cc_final: 0.8183 (t0) REVERT: H 65 ASN cc_start: 0.9067 (t0) cc_final: 0.8515 (t0) REVERT: H 67 TYR cc_start: 0.9215 (m-80) cc_final: 0.8630 (m-10) REVERT: H 80 GLU cc_start: 0.8216 (tt0) cc_final: 0.7853 (tt0) REVERT: H 161 MET cc_start: 0.8263 (ptm) cc_final: 0.7384 (ppp) REVERT: H 162 GLU cc_start: 0.8662 (pm20) cc_final: 0.7703 (pm20) REVERT: H 170 ASP cc_start: 0.9059 (m-30) cc_final: 0.8751 (m-30) REVERT: H 182 LYS cc_start: 0.8633 (mttt) cc_final: 0.7713 (ptpt) REVERT: H 189 LYS cc_start: 0.8903 (mmtp) cc_final: 0.8295 (mttm) REVERT: H 201 LYS cc_start: 0.9047 (mttt) cc_final: 0.8466 (mtmm) REVERT: I 62 ASP cc_start: 0.8464 (t0) cc_final: 0.7891 (t0) REVERT: I 80 GLU cc_start: 0.8207 (tt0) cc_final: 0.7815 (tt0) REVERT: I 135 LYS cc_start: 0.9108 (tttt) cc_final: 0.8830 (ttmm) REVERT: I 170 ASP cc_start: 0.9080 (m-30) cc_final: 0.8826 (m-30) REVERT: I 182 LYS cc_start: 0.8726 (mttt) cc_final: 0.8259 (mtmt) REVERT: I 201 LYS cc_start: 0.9099 (mttt) cc_final: 0.8547 (mtmm) REVERT: J 43 GLN cc_start: 0.9329 (tp40) cc_final: 0.9047 (tp40) REVERT: J 46 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8110 (tm-30) REVERT: J 62 ASP cc_start: 0.8519 (t0) cc_final: 0.8051 (t0) REVERT: J 80 GLU cc_start: 0.8192 (tt0) cc_final: 0.7790 (tt0) REVERT: J 84 TYR cc_start: 0.8872 (m-10) cc_final: 0.8588 (m-80) REVERT: J 161 MET cc_start: 0.8305 (OUTLIER) cc_final: 0.7717 (ppp) REVERT: J 182 LYS cc_start: 0.8697 (mttt) cc_final: 0.8054 (mtmt) REVERT: J 201 LYS cc_start: 0.9140 (mttt) cc_final: 0.8549 (mtmm) REVERT: K 62 ASP cc_start: 0.8496 (t0) cc_final: 0.7958 (t70) REVERT: K 80 GLU cc_start: 0.8196 (tt0) cc_final: 0.7804 (tt0) REVERT: K 135 LYS cc_start: 0.9112 (tttt) cc_final: 0.8824 (ttmm) REVERT: K 170 ASP cc_start: 0.9086 (m-30) cc_final: 0.8831 (m-30) REVERT: K 182 LYS cc_start: 0.8712 (mttt) cc_final: 0.8248 (mtmt) REVERT: K 201 LYS cc_start: 0.9097 (mttt) cc_final: 0.8528 (mtmm) REVERT: L 43 GLN cc_start: 0.9307 (tp40) cc_final: 0.9023 (tp40) REVERT: L 46 GLN cc_start: 0.8359 (tm-30) cc_final: 0.8104 (tm-30) REVERT: L 62 ASP cc_start: 0.8467 (t0) cc_final: 0.8000 (t0) REVERT: L 80 GLU cc_start: 0.8204 (tt0) cc_final: 0.7794 (tt0) REVERT: L 84 TYR cc_start: 0.8864 (m-10) cc_final: 0.8581 (m-80) REVERT: L 161 MET cc_start: 0.8342 (ptm) cc_final: 0.7733 (ppp) REVERT: L 170 ASP cc_start: 0.9054 (m-30) cc_final: 0.8788 (m-30) REVERT: L 182 LYS cc_start: 0.8658 (mttt) cc_final: 0.8041 (mtmt) REVERT: L 201 LYS cc_start: 0.9134 (mttt) cc_final: 0.8537 (mtmm) REVERT: M 34 LYS cc_start: 0.6168 (mmtp) cc_final: 0.5945 (mttt) REVERT: M 46 GLN cc_start: 0.8594 (tp-100) cc_final: 0.8213 (tm-30) REVERT: M 72 ASP cc_start: 0.9128 (t0) cc_final: 0.8832 (t0) REVERT: M 75 ASN cc_start: 0.8975 (m-40) cc_final: 0.8717 (m-40) REVERT: M 80 GLU cc_start: 0.8105 (tt0) cc_final: 0.7716 (tt0) REVERT: M 113 TYR cc_start: 0.9344 (t80) cc_final: 0.8678 (t80) REVERT: M 161 MET cc_start: 0.8453 (ptm) cc_final: 0.7762 (ppp) REVERT: M 162 GLU cc_start: 0.8779 (pm20) cc_final: 0.8493 (pm20) REVERT: M 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8818 (m-30) REVERT: M 182 LYS cc_start: 0.8542 (mttt) cc_final: 0.7920 (mtmt) REVERT: M 201 LYS cc_start: 0.9075 (mttt) cc_final: 0.8560 (mtmm) REVERT: N 34 LYS cc_start: 0.6362 (mmtp) cc_final: 0.6080 (mttt) REVERT: N 62 ASP cc_start: 0.8451 (t0) cc_final: 0.8186 (t0) REVERT: N 65 ASN cc_start: 0.9073 (t0) cc_final: 0.8527 (t0) REVERT: N 67 TYR cc_start: 0.9216 (m-80) cc_final: 0.8650 (m-10) REVERT: N 80 GLU cc_start: 0.8222 (tt0) cc_final: 0.7857 (tt0) REVERT: N 161 MET cc_start: 0.8258 (ptm) cc_final: 0.7389 (ppp) REVERT: N 162 GLU cc_start: 0.8658 (pm20) cc_final: 0.7706 (pm20) REVERT: N 170 ASP cc_start: 0.9051 (m-30) cc_final: 0.8742 (m-30) REVERT: N 182 LYS cc_start: 0.8640 (mttt) cc_final: 0.7718 (ptpt) REVERT: N 189 LYS cc_start: 0.8903 (mmtp) cc_final: 0.8313 (mttm) REVERT: N 201 LYS cc_start: 0.9058 (mttt) cc_final: 0.8492 (mtmm) REVERT: O 34 LYS cc_start: 0.6162 (mmtp) cc_final: 0.5941 (mttt) REVERT: O 46 GLN cc_start: 0.8607 (tp-100) cc_final: 0.8253 (tm-30) REVERT: O 72 ASP cc_start: 0.9161 (t0) cc_final: 0.8843 (t0) REVERT: O 75 ASN cc_start: 0.8998 (m-40) cc_final: 0.8734 (m-40) REVERT: O 80 GLU cc_start: 0.8109 (tt0) cc_final: 0.7715 (tt0) REVERT: O 113 TYR cc_start: 0.9352 (t80) cc_final: 0.8677 (t80) REVERT: O 161 MET cc_start: 0.8463 (ptm) cc_final: 0.7761 (ppp) REVERT: O 162 GLU cc_start: 0.8778 (pm20) cc_final: 0.8490 (pm20) REVERT: O 170 ASP cc_start: 0.9073 (m-30) cc_final: 0.8798 (m-30) REVERT: O 182 LYS cc_start: 0.8529 (mttt) cc_final: 0.7908 (mtmt) REVERT: O 201 LYS cc_start: 0.9084 (mttt) cc_final: 0.8569 (mtmm) REVERT: P 34 LYS cc_start: 0.6369 (mmtp) cc_final: 0.6087 (mttt) REVERT: P 62 ASP cc_start: 0.8444 (t0) cc_final: 0.8181 (t0) REVERT: P 65 ASN cc_start: 0.9066 (t0) cc_final: 0.8514 (t0) REVERT: P 67 TYR cc_start: 0.9219 (m-80) cc_final: 0.8640 (m-10) REVERT: P 80 GLU cc_start: 0.8232 (tt0) cc_final: 0.7865 (tt0) REVERT: P 161 MET cc_start: 0.8253 (ptm) cc_final: 0.7380 (ppp) REVERT: P 162 GLU cc_start: 0.8662 (pm20) cc_final: 0.7698 (pm20) REVERT: P 170 ASP cc_start: 0.9055 (m-30) cc_final: 0.8750 (m-30) REVERT: P 182 LYS cc_start: 0.8623 (mttt) cc_final: 0.7699 (ptpt) REVERT: P 189 LYS cc_start: 0.8931 (mmtp) cc_final: 0.8674 (mmtp) REVERT: P 201 LYS cc_start: 0.9053 (mttt) cc_final: 0.8472 (mtmm) REVERT: Q 62 ASP cc_start: 0.8456 (t0) cc_final: 0.7883 (t0) REVERT: Q 80 GLU cc_start: 0.8201 (tt0) cc_final: 0.7813 (tt0) REVERT: Q 135 LYS cc_start: 0.9110 (tttt) cc_final: 0.8831 (ttmm) REVERT: Q 170 ASP cc_start: 0.9081 (m-30) cc_final: 0.8828 (m-30) REVERT: Q 182 LYS cc_start: 0.8727 (mttt) cc_final: 0.8259 (mtmt) REVERT: Q 201 LYS cc_start: 0.9106 (mttt) cc_final: 0.8556 (mtmm) REVERT: R 43 GLN cc_start: 0.9321 (tp40) cc_final: 0.9006 (tp40) REVERT: R 46 GLN cc_start: 0.8358 (tm-30) cc_final: 0.8109 (tm-30) REVERT: R 62 ASP cc_start: 0.8468 (t0) cc_final: 0.8005 (t0) REVERT: R 80 GLU cc_start: 0.8192 (tt0) cc_final: 0.7785 (tt0) REVERT: R 84 TYR cc_start: 0.8857 (m-10) cc_final: 0.8573 (m-80) REVERT: R 161 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7716 (ppp) REVERT: R 182 LYS cc_start: 0.8698 (mttt) cc_final: 0.8058 (mtmt) REVERT: R 201 LYS cc_start: 0.9152 (mttt) cc_final: 0.8566 (mtmm) REVERT: S 43 GLN cc_start: 0.9333 (tp40) cc_final: 0.9050 (tp40) REVERT: S 46 GLN cc_start: 0.8356 (tm-30) cc_final: 0.8104 (tm-30) REVERT: S 62 ASP cc_start: 0.8494 (t0) cc_final: 0.8020 (t0) REVERT: S 80 GLU cc_start: 0.8243 (tt0) cc_final: 0.7815 (tt0) REVERT: S 84 TYR cc_start: 0.8874 (m-10) cc_final: 0.8594 (m-80) REVERT: S 161 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.7710 (ppp) REVERT: S 182 LYS cc_start: 0.8684 (mttt) cc_final: 0.8042 (mtmt) REVERT: S 201 LYS cc_start: 0.9139 (mttt) cc_final: 0.8546 (mtmm) REVERT: T 62 ASP cc_start: 0.8473 (t0) cc_final: 0.7871 (t0) REVERT: T 63 LEU cc_start: 0.9340 (tp) cc_final: 0.9071 (tt) REVERT: T 80 GLU cc_start: 0.8212 (tt0) cc_final: 0.7808 (tt0) REVERT: T 135 LYS cc_start: 0.9106 (tttt) cc_final: 0.8828 (ttmm) REVERT: T 182 LYS cc_start: 0.8745 (mttt) cc_final: 0.8281 (mtmt) REVERT: T 201 LYS cc_start: 0.9081 (mttt) cc_final: 0.8601 (mtmm) REVERT: U 43 GLN cc_start: 0.9326 (tp40) cc_final: 0.9012 (tp40) REVERT: U 46 GLN cc_start: 0.8361 (tm-30) cc_final: 0.8111 (tm-30) REVERT: U 62 ASP cc_start: 0.8500 (t0) cc_final: 0.8024 (t0) REVERT: U 80 GLU cc_start: 0.8195 (tt0) cc_final: 0.7785 (tt0) REVERT: U 84 TYR cc_start: 0.8866 (m-10) cc_final: 0.8591 (m-80) REVERT: U 161 MET cc_start: 0.8295 (OUTLIER) cc_final: 0.7716 (ppp) REVERT: U 170 ASP cc_start: 0.9047 (m-30) cc_final: 0.8792 (m-30) REVERT: U 182 LYS cc_start: 0.8699 (mttt) cc_final: 0.8077 (mtmt) REVERT: U 201 LYS cc_start: 0.9143 (mttt) cc_final: 0.8550 (mtmm) REVERT: V 62 ASP cc_start: 0.8491 (t0) cc_final: 0.7951 (t70) REVERT: V 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7802 (tt0) REVERT: V 135 LYS cc_start: 0.9109 (tttt) cc_final: 0.8824 (ttmm) REVERT: V 182 LYS cc_start: 0.8722 (mttt) cc_final: 0.8254 (mtmt) REVERT: V 201 LYS cc_start: 0.9097 (mttt) cc_final: 0.8547 (mtmm) REVERT: W 34 LYS cc_start: 0.6358 (mmtp) cc_final: 0.6078 (mttt) REVERT: W 62 ASP cc_start: 0.8445 (t0) cc_final: 0.8179 (t0) REVERT: W 65 ASN cc_start: 0.9075 (t0) cc_final: 0.8526 (t0) REVERT: W 67 TYR cc_start: 0.9215 (m-80) cc_final: 0.8647 (m-10) REVERT: W 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7833 (tt0) REVERT: W 161 MET cc_start: 0.8255 (ptm) cc_final: 0.7386 (ppp) REVERT: W 162 GLU cc_start: 0.8657 (pm20) cc_final: 0.7704 (pm20) REVERT: W 170 ASP cc_start: 0.9048 (m-30) cc_final: 0.8746 (m-30) REVERT: W 182 LYS cc_start: 0.8632 (mttt) cc_final: 0.7710 (ptpt) REVERT: W 189 LYS cc_start: 0.8931 (mmtp) cc_final: 0.8672 (mmtp) REVERT: W 201 LYS cc_start: 0.9054 (mttt) cc_final: 0.8469 (mtmm) REVERT: X 34 LYS cc_start: 0.6176 (mmtp) cc_final: 0.5951 (mttt) REVERT: X 46 GLN cc_start: 0.8607 (tp-100) cc_final: 0.8240 (tm-30) REVERT: X 72 ASP cc_start: 0.9157 (t0) cc_final: 0.8836 (t0) REVERT: X 75 ASN cc_start: 0.8974 (m-40) cc_final: 0.8720 (m-40) REVERT: X 80 GLU cc_start: 0.8111 (tt0) cc_final: 0.7729 (tt0) REVERT: X 113 TYR cc_start: 0.9350 (t80) cc_final: 0.8674 (t80) REVERT: X 161 MET cc_start: 0.8456 (ptm) cc_final: 0.7767 (ppp) REVERT: X 162 GLU cc_start: 0.8777 (pm20) cc_final: 0.8488 (pm20) REVERT: X 170 ASP cc_start: 0.9084 (m-30) cc_final: 0.8807 (m-30) REVERT: X 182 LYS cc_start: 0.8542 (mttt) cc_final: 0.7919 (mtmt) REVERT: X 201 LYS cc_start: 0.9071 (mttt) cc_final: 0.8563 (mtmm) REVERT: Y 34 LYS cc_start: 0.6293 (mmtp) cc_final: 0.6035 (mttt) REVERT: Y 62 ASP cc_start: 0.8445 (t0) cc_final: 0.8180 (t0) REVERT: Y 65 ASN cc_start: 0.9053 (t0) cc_final: 0.8508 (t0) REVERT: Y 67 TYR cc_start: 0.9221 (m-80) cc_final: 0.8643 (m-10) REVERT: Y 80 GLU cc_start: 0.8220 (tt0) cc_final: 0.7830 (tt0) REVERT: Y 161 MET cc_start: 0.8256 (ptm) cc_final: 0.7390 (ppp) REVERT: Y 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.7699 (pm20) REVERT: Y 170 ASP cc_start: 0.9051 (m-30) cc_final: 0.8741 (m-30) REVERT: Y 182 LYS cc_start: 0.8627 (mttt) cc_final: 0.7702 (ptpt) REVERT: Y 189 LYS cc_start: 0.8927 (mmtp) cc_final: 0.8671 (mmtp) REVERT: Y 201 LYS cc_start: 0.9057 (mttt) cc_final: 0.8496 (mtmm) REVERT: Z 34 LYS cc_start: 0.6155 (mmtp) cc_final: 0.5954 (mttt) REVERT: Z 52 MET cc_start: 0.8635 (ttm) cc_final: 0.8413 (ttm) REVERT: Z 62 ASP cc_start: 0.8546 (t70) cc_final: 0.8309 (t70) REVERT: Z 72 ASP cc_start: 0.9130 (t0) cc_final: 0.8838 (t0) REVERT: Z 75 ASN cc_start: 0.8991 (m-40) cc_final: 0.8715 (m-40) REVERT: Z 80 GLU cc_start: 0.8108 (tt0) cc_final: 0.7746 (tt0) REVERT: Z 113 TYR cc_start: 0.9352 (t80) cc_final: 0.8676 (t80) REVERT: Z 161 MET cc_start: 0.8452 (ptm) cc_final: 0.7764 (ppp) REVERT: Z 162 GLU cc_start: 0.8776 (pm20) cc_final: 0.8486 (pm20) REVERT: Z 170 ASP cc_start: 0.9079 (m-30) cc_final: 0.8804 (m-30) REVERT: Z 182 LYS cc_start: 0.8536 (mttt) cc_final: 0.7915 (mtmt) REVERT: Z 201 LYS cc_start: 0.9089 (mttt) cc_final: 0.8571 (mtmm) REVERT: a 62 ASP cc_start: 0.8697 (t70) cc_final: 0.8228 (t0) REVERT: a 80 GLU cc_start: 0.8212 (tt0) cc_final: 0.7809 (tt0) REVERT: a 84 TYR cc_start: 0.8830 (m-80) cc_final: 0.8536 (m-80) REVERT: a 85 LYS cc_start: 0.8843 (mttt) cc_final: 0.8565 (mttm) REVERT: a 95 ASP cc_start: 0.9504 (t0) cc_final: 0.9269 (t0) REVERT: a 161 MET cc_start: 0.8306 (ptm) cc_final: 0.7892 (ppp) REVERT: a 162 GLU cc_start: 0.8788 (pm20) cc_final: 0.8368 (pm20) REVERT: a 182 LYS cc_start: 0.8610 (mttt) cc_final: 0.8182 (mtmt) REVERT: a 201 LYS cc_start: 0.9063 (mttt) cc_final: 0.8573 (mtmm) REVERT: b 62 ASP cc_start: 0.8700 (t70) cc_final: 0.8233 (t0) REVERT: b 80 GLU cc_start: 0.8190 (tt0) cc_final: 0.7798 (tt0) REVERT: b 84 TYR cc_start: 0.8826 (m-80) cc_final: 0.8537 (m-80) REVERT: b 95 ASP cc_start: 0.9502 (t0) cc_final: 0.9269 (t0) REVERT: b 161 MET cc_start: 0.8306 (ptm) cc_final: 0.7893 (ppp) REVERT: b 162 GLU cc_start: 0.8790 (pm20) cc_final: 0.8369 (pm20) REVERT: b 182 LYS cc_start: 0.8613 (mttt) cc_final: 0.8189 (mtmt) REVERT: b 201 LYS cc_start: 0.9073 (mttt) cc_final: 0.8590 (mtmm) REVERT: c 62 ASP cc_start: 0.8699 (t70) cc_final: 0.8235 (t0) REVERT: c 80 GLU cc_start: 0.8190 (tt0) cc_final: 0.7789 (tt0) REVERT: c 84 TYR cc_start: 0.8830 (m-10) cc_final: 0.8623 (m-80) REVERT: c 95 ASP cc_start: 0.9499 (t0) cc_final: 0.9265 (t0) REVERT: c 161 MET cc_start: 0.8295 (ptm) cc_final: 0.7888 (ppp) REVERT: c 162 GLU cc_start: 0.8794 (pm20) cc_final: 0.8377 (pm20) REVERT: c 182 LYS cc_start: 0.8620 (mttt) cc_final: 0.8193 (mtmt) REVERT: c 201 LYS cc_start: 0.9072 (mttt) cc_final: 0.8591 (mtmm) REVERT: d 62 ASP cc_start: 0.8695 (t70) cc_final: 0.8227 (t0) REVERT: d 80 GLU cc_start: 0.8191 (tt0) cc_final: 0.7789 (tt0) REVERT: d 95 ASP cc_start: 0.9506 (t0) cc_final: 0.9267 (t0) REVERT: d 161 MET cc_start: 0.8305 (ptm) cc_final: 0.7880 (ppp) REVERT: d 162 GLU cc_start: 0.8777 (pm20) cc_final: 0.8363 (pm20) REVERT: d 182 LYS cc_start: 0.8614 (mttt) cc_final: 0.8190 (mtmt) REVERT: d 189 LYS cc_start: 0.8947 (mmtp) cc_final: 0.8746 (mmtp) REVERT: d 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8583 (mtmm) REVERT: e 62 ASP cc_start: 0.8694 (t70) cc_final: 0.8228 (t0) REVERT: e 80 GLU cc_start: 0.8209 (tt0) cc_final: 0.7804 (tt0) REVERT: e 84 TYR cc_start: 0.8834 (m-10) cc_final: 0.8627 (m-80) REVERT: e 95 ASP cc_start: 0.9505 (t0) cc_final: 0.9268 (t0) REVERT: e 161 MET cc_start: 0.8301 (ptm) cc_final: 0.7885 (ppp) REVERT: e 162 GLU cc_start: 0.8787 (pm20) cc_final: 0.8379 (pm20) REVERT: e 182 LYS cc_start: 0.8626 (mttt) cc_final: 0.8204 (mtmt) REVERT: e 189 LYS cc_start: 0.8948 (mmtp) cc_final: 0.8747 (mmtp) REVERT: e 201 LYS cc_start: 0.9065 (mttt) cc_final: 0.8583 (mtmm) REVERT: f 62 ASP cc_start: 0.8697 (t70) cc_final: 0.8229 (t0) REVERT: f 80 GLU cc_start: 0.8200 (tt0) cc_final: 0.7796 (tt0) REVERT: f 84 TYR cc_start: 0.8827 (m-10) cc_final: 0.8624 (m-80) REVERT: f 95 ASP cc_start: 0.9502 (t0) cc_final: 0.9269 (t0) REVERT: f 161 MET cc_start: 0.8300 (ptm) cc_final: 0.7895 (ppp) REVERT: f 162 GLU cc_start: 0.8788 (pm20) cc_final: 0.8369 (pm20) REVERT: f 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.8207 (mtmt) REVERT: f 201 LYS cc_start: 0.9079 (mttt) cc_final: 0.8587 (mtmm) REVERT: g 62 ASP cc_start: 0.8502 (t0) cc_final: 0.7966 (t70) REVERT: g 80 GLU cc_start: 0.8205 (tt0) cc_final: 0.7802 (tt0) REVERT: g 135 LYS cc_start: 0.9108 (tttt) cc_final: 0.8822 (ttmm) REVERT: g 170 ASP cc_start: 0.9088 (m-30) cc_final: 0.8832 (m-30) REVERT: g 182 LYS cc_start: 0.8718 (mttt) cc_final: 0.8251 (mtmt) REVERT: g 201 LYS cc_start: 0.9093 (mttt) cc_final: 0.8535 (mtmm) REVERT: h 34 LYS cc_start: 0.6175 (mmtp) cc_final: 0.5923 (mttt) REVERT: h 46 GLN cc_start: 0.8611 (tp-100) cc_final: 0.8255 (tm-30) REVERT: h 52 MET cc_start: 0.8644 (ttm) cc_final: 0.8422 (ttm) REVERT: h 72 ASP cc_start: 0.9133 (t0) cc_final: 0.8844 (t0) REVERT: h 75 ASN cc_start: 0.8990 (m-40) cc_final: 0.8732 (m-40) REVERT: h 80 GLU cc_start: 0.8097 (tt0) cc_final: 0.7712 (tt0) REVERT: h 161 MET cc_start: 0.8462 (ptm) cc_final: 0.7788 (ppp) REVERT: h 162 GLU cc_start: 0.8766 (pm20) cc_final: 0.8485 (pm20) REVERT: h 170 ASP cc_start: 0.9098 (m-30) cc_final: 0.8822 (m-30) REVERT: h 182 LYS cc_start: 0.8527 (mttt) cc_final: 0.7859 (mtmt) REVERT: h 201 LYS cc_start: 0.9081 (mttt) cc_final: 0.8567 (mtmm) REVERT: i 34 LYS cc_start: 0.6281 (mmtp) cc_final: 0.5896 (mttt) REVERT: i 62 ASP cc_start: 0.8445 (t0) cc_final: 0.8179 (t0) REVERT: i 65 ASN cc_start: 0.9054 (t0) cc_final: 0.8525 (t0) REVERT: i 67 TYR cc_start: 0.9215 (m-80) cc_final: 0.8636 (m-10) REVERT: i 80 GLU cc_start: 0.8218 (tt0) cc_final: 0.7856 (tt0) REVERT: i 84 TYR cc_start: 0.8932 (m-80) cc_final: 0.8679 (m-80) REVERT: i 161 MET cc_start: 0.8238 (ptm) cc_final: 0.7404 (ppp) REVERT: i 162 GLU cc_start: 0.8648 (pm20) cc_final: 0.7697 (pm20) REVERT: i 170 ASP cc_start: 0.9047 (m-30) cc_final: 0.8748 (m-30) REVERT: i 182 LYS cc_start: 0.8647 (mttt) cc_final: 0.7726 (ptpt) REVERT: i 189 LYS cc_start: 0.8933 (mmtp) cc_final: 0.8681 (mmtp) REVERT: i 201 LYS cc_start: 0.9060 (mttt) cc_final: 0.8494 (mtmm) REVERT: j 34 LYS cc_start: 0.6235 (mmtp) cc_final: 0.5851 (mttt) REVERT: j 62 ASP cc_start: 0.8461 (t0) cc_final: 0.8175 (t0) REVERT: j 65 ASN cc_start: 0.9017 (t0) cc_final: 0.8462 (t0) REVERT: j 67 TYR cc_start: 0.9219 (m-80) cc_final: 0.8631 (m-10) REVERT: j 80 GLU cc_start: 0.8211 (tt0) cc_final: 0.7860 (tt0) REVERT: j 84 TYR cc_start: 0.8920 (m-80) cc_final: 0.8674 (m-80) REVERT: j 161 MET cc_start: 0.8250 (ptm) cc_final: 0.7405 (ppp) REVERT: j 162 GLU cc_start: 0.8650 (pm20) cc_final: 0.7718 (pm20) REVERT: j 170 ASP cc_start: 0.9049 (m-30) cc_final: 0.8744 (m-30) REVERT: j 182 LYS cc_start: 0.8657 (mttt) cc_final: 0.7734 (ptpt) REVERT: j 189 LYS cc_start: 0.8907 (mmtp) cc_final: 0.8313 (mttm) REVERT: j 201 LYS cc_start: 0.9063 (mttt) cc_final: 0.8507 (mtmm) REVERT: k 34 LYS cc_start: 0.6361 (mmtp) cc_final: 0.6081 (mttt) REVERT: k 62 ASP cc_start: 0.8453 (t0) cc_final: 0.8188 (t0) REVERT: k 65 ASN cc_start: 0.9053 (t0) cc_final: 0.8526 (t0) REVERT: k 67 TYR cc_start: 0.9216 (m-80) cc_final: 0.8638 (m-10) REVERT: k 80 GLU cc_start: 0.8228 (tt0) cc_final: 0.7864 (tt0) REVERT: k 161 MET cc_start: 0.8255 (ptm) cc_final: 0.7387 (ppp) REVERT: k 162 GLU cc_start: 0.8660 (pm20) cc_final: 0.7694 (pm20) REVERT: k 170 ASP cc_start: 0.9057 (m-30) cc_final: 0.8755 (m-30) REVERT: k 182 LYS cc_start: 0.8627 (mttt) cc_final: 0.7706 (ptpt) REVERT: k 189 LYS cc_start: 0.8931 (mmtp) cc_final: 0.8676 (mmtp) REVERT: k 201 LYS cc_start: 0.9054 (mttt) cc_final: 0.8489 (mtmm) REVERT: l 34 LYS cc_start: 0.6166 (mmtp) cc_final: 0.5957 (mttt) REVERT: l 46 GLN cc_start: 0.8611 (tp-100) cc_final: 0.8254 (tm-30) REVERT: l 72 ASP cc_start: 0.9125 (t0) cc_final: 0.8829 (t0) REVERT: l 75 ASN cc_start: 0.8966 (m-40) cc_final: 0.8692 (m-40) REVERT: l 80 GLU cc_start: 0.8118 (tt0) cc_final: 0.7726 (tt0) REVERT: l 113 TYR cc_start: 0.9347 (t80) cc_final: 0.8683 (t80) REVERT: l 161 MET cc_start: 0.8464 (ptm) cc_final: 0.7775 (ppp) REVERT: l 162 GLU cc_start: 0.8777 (pm20) cc_final: 0.8485 (pm20) REVERT: l 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8804 (m-30) REVERT: l 182 LYS cc_start: 0.8541 (mttt) cc_final: 0.7906 (mtmt) REVERT: l 201 LYS cc_start: 0.9081 (mttt) cc_final: 0.8559 (mtmm) REVERT: m 62 ASP cc_start: 0.8457 (t0) cc_final: 0.7885 (t0) REVERT: m 80 GLU cc_start: 0.8204 (tt0) cc_final: 0.7802 (tt0) REVERT: m 135 LYS cc_start: 0.9109 (tttt) cc_final: 0.8833 (ttmm) REVERT: m 182 LYS cc_start: 0.8740 (mttt) cc_final: 0.8274 (mtmt) REVERT: m 201 LYS cc_start: 0.9101 (mttt) cc_final: 0.8528 (mtmm) REVERT: n 62 ASP cc_start: 0.8694 (t70) cc_final: 0.8228 (t0) REVERT: n 80 GLU cc_start: 0.8184 (tt0) cc_final: 0.7793 (tt0) REVERT: n 84 TYR cc_start: 0.8831 (m-10) cc_final: 0.8622 (m-80) REVERT: n 95 ASP cc_start: 0.9506 (t0) cc_final: 0.9274 (t0) REVERT: n 161 MET cc_start: 0.8303 (ptm) cc_final: 0.7885 (ppp) REVERT: n 162 GLU cc_start: 0.8795 (pm20) cc_final: 0.8374 (pm20) REVERT: n 182 LYS cc_start: 0.8631 (mttt) cc_final: 0.8208 (mtmt) REVERT: n 201 LYS cc_start: 0.9060 (mttt) cc_final: 0.8591 (mtmm) REVERT: o 34 LYS cc_start: 0.6166 (mmtp) cc_final: 0.5943 (mttt) REVERT: o 46 GLN cc_start: 0.8609 (tp-100) cc_final: 0.8246 (tm-30) REVERT: o 62 ASP cc_start: 0.8549 (t70) cc_final: 0.8312 (t70) REVERT: o 72 ASP cc_start: 0.9124 (t0) cc_final: 0.8833 (t0) REVERT: o 75 ASN cc_start: 0.8987 (m-40) cc_final: 0.8738 (m-40) REVERT: o 80 GLU cc_start: 0.8105 (tt0) cc_final: 0.7719 (tt0) REVERT: o 113 TYR cc_start: 0.9363 (t80) cc_final: 0.8683 (t80) REVERT: o 161 MET cc_start: 0.8452 (ptm) cc_final: 0.7773 (ppp) REVERT: o 162 GLU cc_start: 0.8775 (pm20) cc_final: 0.8483 (pm20) REVERT: o 170 ASP cc_start: 0.9077 (m-30) cc_final: 0.8797 (m-30) REVERT: o 182 LYS cc_start: 0.8537 (mttt) cc_final: 0.7914 (mtmt) REVERT: o 201 LYS cc_start: 0.9077 (mttt) cc_final: 0.8571 (mtmm) REVERT: p 62 ASP cc_start: 0.8500 (t0) cc_final: 0.7964 (t70) REVERT: p 80 GLU cc_start: 0.8206 (tt0) cc_final: 0.7805 (tt0) REVERT: p 135 LYS cc_start: 0.9109 (tttt) cc_final: 0.8828 (ttmm) REVERT: p 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8833 (m-30) REVERT: p 182 LYS cc_start: 0.8728 (mttt) cc_final: 0.8264 (mtmt) REVERT: p 201 LYS cc_start: 0.9096 (mttt) cc_final: 0.8541 (mtmm) REVERT: q 43 GLN cc_start: 0.9314 (tp40) cc_final: 0.9031 (tp40) REVERT: q 46 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8112 (tm-30) REVERT: q 62 ASP cc_start: 0.8468 (t0) cc_final: 0.8004 (t0) REVERT: q 80 GLU cc_start: 0.8191 (tt0) cc_final: 0.7785 (tt0) REVERT: q 84 TYR cc_start: 0.8876 (m-10) cc_final: 0.8600 (m-80) REVERT: q 161 MET cc_start: 0.8290 (OUTLIER) cc_final: 0.7714 (ppp) REVERT: q 182 LYS cc_start: 0.8701 (mttt) cc_final: 0.8058 (mtmt) REVERT: q 201 LYS cc_start: 0.9143 (mttt) cc_final: 0.8550 (mtmm) REVERT: r 43 GLN cc_start: 0.9333 (tp40) cc_final: 0.9050 (tp40) REVERT: r 46 GLN cc_start: 0.8357 (tm-30) cc_final: 0.8110 (tm-30) REVERT: r 62 ASP cc_start: 0.8498 (t0) cc_final: 0.8025 (t0) REVERT: r 80 GLU cc_start: 0.8242 (tt0) cc_final: 0.7815 (tt0) REVERT: r 84 TYR cc_start: 0.8872 (m-10) cc_final: 0.8595 (m-80) REVERT: r 161 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.7724 (ppp) REVERT: r 182 LYS cc_start: 0.8706 (mttt) cc_final: 0.8063 (mtmt) REVERT: r 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8549 (mtmm) REVERT: s 43 GLN cc_start: 0.9329 (tp40) cc_final: 0.9046 (tp40) REVERT: s 46 GLN cc_start: 0.8361 (tm-30) cc_final: 0.8109 (tm-30) REVERT: s 62 ASP cc_start: 0.8468 (t0) cc_final: 0.8005 (t0) REVERT: s 80 GLU cc_start: 0.8190 (tt0) cc_final: 0.7785 (tt0) REVERT: s 84 TYR cc_start: 0.8869 (m-10) cc_final: 0.8595 (m-80) REVERT: s 161 MET cc_start: 0.8293 (OUTLIER) cc_final: 0.7709 (ppp) REVERT: s 170 ASP cc_start: 0.9042 (m-30) cc_final: 0.8787 (m-30) REVERT: s 182 LYS cc_start: 0.8693 (mttt) cc_final: 0.8071 (mtmt) REVERT: s 201 LYS cc_start: 0.9135 (mttt) cc_final: 0.8543 (mtmm) REVERT: t 34 LYS cc_start: 0.6157 (mmtp) cc_final: 0.5935 (mttt) REVERT: t 46 GLN cc_start: 0.8607 (tp-100) cc_final: 0.8251 (tm-30) REVERT: t 72 ASP cc_start: 0.9134 (t0) cc_final: 0.8846 (t0) REVERT: t 75 ASN cc_start: 0.8966 (m-40) cc_final: 0.8718 (m-40) REVERT: t 80 GLU cc_start: 0.8119 (tt0) cc_final: 0.7723 (tt0) REVERT: t 113 TYR cc_start: 0.9349 (t80) cc_final: 0.8676 (t80) REVERT: t 161 MET cc_start: 0.8458 (ptm) cc_final: 0.7778 (ppp) REVERT: t 162 GLU cc_start: 0.8774 (pm20) cc_final: 0.8490 (pm20) REVERT: t 170 ASP cc_start: 0.9085 (m-30) cc_final: 0.8809 (m-30) REVERT: t 182 LYS cc_start: 0.8553 (mttt) cc_final: 0.7921 (mtmt) REVERT: t 201 LYS cc_start: 0.9072 (mttt) cc_final: 0.8560 (mtmm) REVERT: u 62 ASP cc_start: 0.8453 (t0) cc_final: 0.7880 (t0) REVERT: u 80 GLU cc_start: 0.8201 (tt0) cc_final: 0.7812 (tt0) REVERT: u 135 LYS cc_start: 0.9112 (tttt) cc_final: 0.8828 (ttmm) REVERT: u 182 LYS cc_start: 0.8742 (mttt) cc_final: 0.8274 (mtmt) REVERT: u 201 LYS cc_start: 0.9101 (mttt) cc_final: 0.8553 (mtmm) REVERT: v 62 ASP cc_start: 0.8694 (t70) cc_final: 0.8230 (t0) REVERT: v 80 GLU cc_start: 0.8182 (tt0) cc_final: 0.7792 (tt0) REVERT: v 84 TYR cc_start: 0.8825 (m-10) cc_final: 0.8622 (m-80) REVERT: v 95 ASP cc_start: 0.9507 (t0) cc_final: 0.9268 (t0) REVERT: v 161 MET cc_start: 0.8306 (ptm) cc_final: 0.7890 (ppp) REVERT: v 162 GLU cc_start: 0.8792 (pm20) cc_final: 0.8374 (pm20) REVERT: v 170 ASP cc_start: 0.9088 (m-30) cc_final: 0.8849 (m-30) REVERT: v 182 LYS cc_start: 0.8623 (mttt) cc_final: 0.8206 (mtmt) REVERT: v 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8590 (mtmm) REVERT: w 34 LYS cc_start: 0.6155 (mmtp) cc_final: 0.5931 (mttt) REVERT: w 46 GLN cc_start: 0.8610 (tp-100) cc_final: 0.8254 (tm-30) REVERT: w 72 ASP cc_start: 0.9135 (t0) cc_final: 0.8847 (t0) REVERT: w 75 ASN cc_start: 0.8992 (m-40) cc_final: 0.8736 (m-40) REVERT: w 80 GLU cc_start: 0.8104 (tt0) cc_final: 0.7716 (tt0) REVERT: w 113 TYR cc_start: 0.9257 (t80) cc_final: 0.8584 (t80) REVERT: w 161 MET cc_start: 0.8465 (ptm) cc_final: 0.7772 (ppp) REVERT: w 162 GLU cc_start: 0.8776 (pm20) cc_final: 0.8483 (pm20) REVERT: w 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8800 (m-30) REVERT: w 182 LYS cc_start: 0.8526 (mttt) cc_final: 0.7876 (mtmt) REVERT: w 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8569 (mtmm) REVERT: x 62 ASP cc_start: 0.8451 (t0) cc_final: 0.7879 (t0) REVERT: x 80 GLU cc_start: 0.8199 (tt0) cc_final: 0.7811 (tt0) REVERT: x 135 LYS cc_start: 0.9108 (tttt) cc_final: 0.8832 (ttmm) REVERT: x 170 ASP cc_start: 0.9079 (m-30) cc_final: 0.8827 (m-30) REVERT: x 182 LYS cc_start: 0.8736 (mttt) cc_final: 0.8274 (mtmt) REVERT: x 201 LYS cc_start: 0.9100 (mttt) cc_final: 0.8548 (mtmm) REVERT: y 62 ASP cc_start: 0.8692 (t70) cc_final: 0.8219 (t0) REVERT: y 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7799 (tt0) REVERT: y 84 TYR cc_start: 0.8824 (m-80) cc_final: 0.8528 (m-80) REVERT: y 95 ASP cc_start: 0.9505 (t0) cc_final: 0.9267 (t0) REVERT: y 161 MET cc_start: 0.8305 (ptm) cc_final: 0.7892 (ppp) REVERT: y 162 GLU cc_start: 0.8787 (pm20) cc_final: 0.8372 (pm20) REVERT: y 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.8207 (mtmt) REVERT: y 201 LYS cc_start: 0.9073 (mttt) cc_final: 0.8587 (mtmm) REVERT: z 46 GLN cc_start: 0.8320 (tm-30) cc_final: 0.8069 (tm-30) REVERT: z 62 ASP cc_start: 0.8491 (t0) cc_final: 0.8011 (t0) REVERT: z 80 GLU cc_start: 0.8149 (tt0) cc_final: 0.7748 (tt0) REVERT: z 84 TYR cc_start: 0.8879 (m-10) cc_final: 0.8603 (m-80) REVERT: z 161 MET cc_start: 0.8344 (OUTLIER) cc_final: 0.7851 (ppp) REVERT: z 182 LYS cc_start: 0.8715 (mttt) cc_final: 0.8057 (mtmt) REVERT: z 201 LYS cc_start: 0.9126 (mttt) cc_final: 0.8686 (mtmm) REVERT: 1 46 GLN cc_start: 0.8350 (tm-30) cc_final: 0.8100 (tm-30) REVERT: 1 62 ASP cc_start: 0.8468 (t0) cc_final: 0.8006 (t0) REVERT: 1 80 GLU cc_start: 0.8148 (tt0) cc_final: 0.7751 (tt0) REVERT: 1 84 TYR cc_start: 0.8869 (m-10) cc_final: 0.8594 (m-80) REVERT: 1 161 MET cc_start: 0.8297 (OUTLIER) cc_final: 0.7710 (ppp) REVERT: 1 182 LYS cc_start: 0.8677 (mttt) cc_final: 0.8043 (mtmt) REVERT: 1 201 LYS cc_start: 0.9146 (mttt) cc_final: 0.8557 (mtmm) REVERT: 2 43 GLN cc_start: 0.9321 (tp40) cc_final: 0.9037 (tp40) REVERT: 2 46 GLN cc_start: 0.8366 (tm-30) cc_final: 0.8106 (tm-30) REVERT: 2 62 ASP cc_start: 0.8498 (t0) cc_final: 0.8025 (t0) REVERT: 2 80 GLU cc_start: 0.8244 (tt0) cc_final: 0.7815 (tt0) REVERT: 2 84 TYR cc_start: 0.8869 (m-10) cc_final: 0.8594 (m-80) REVERT: 2 161 MET cc_start: 0.8297 (OUTLIER) cc_final: 0.7708 (ppp) REVERT: 2 182 LYS cc_start: 0.8680 (mttt) cc_final: 0.8052 (mtmt) REVERT: 2 201 LYS cc_start: 0.9131 (mttt) cc_final: 0.8537 (mtmm) REVERT: 3 62 ASP cc_start: 0.8691 (t70) cc_final: 0.8223 (t0) REVERT: 3 80 GLU cc_start: 0.8181 (tt0) cc_final: 0.7784 (tt0) REVERT: 3 84 TYR cc_start: 0.8829 (m-10) cc_final: 0.8624 (m-80) REVERT: 3 95 ASP cc_start: 0.9503 (t0) cc_final: 0.9263 (t0) REVERT: 3 161 MET cc_start: 0.8300 (ptm) cc_final: 0.7881 (ppp) REVERT: 3 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8379 (pm20) REVERT: 3 182 LYS cc_start: 0.8626 (mttt) cc_final: 0.8203 (mtmt) REVERT: 3 201 LYS cc_start: 0.9062 (mttt) cc_final: 0.8587 (mtmm) REVERT: 4 62 ASP cc_start: 0.8448 (t0) cc_final: 0.7873 (t0) REVERT: 4 80 GLU cc_start: 0.8214 (tt0) cc_final: 0.7810 (tt0) REVERT: 4 135 LYS cc_start: 0.9121 (tttt) cc_final: 0.8842 (ttmm) REVERT: 4 170 ASP cc_start: 0.9086 (m-30) cc_final: 0.8835 (m-30) REVERT: 4 182 LYS cc_start: 0.8733 (mttt) cc_final: 0.8267 (mtmt) REVERT: 4 201 LYS cc_start: 0.9099 (mttt) cc_final: 0.8524 (mtmm) REVERT: 5 34 LYS cc_start: 0.6368 (mmtp) cc_final: 0.5960 (mttt) REVERT: 5 62 ASP cc_start: 0.8455 (t0) cc_final: 0.8190 (t0) REVERT: 5 65 ASN cc_start: 0.9060 (t0) cc_final: 0.8509 (t0) REVERT: 5 67 TYR cc_start: 0.9216 (m-80) cc_final: 0.8641 (m-10) REVERT: 5 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7860 (tt0) REVERT: 5 84 TYR cc_start: 0.8919 (m-80) cc_final: 0.8670 (m-80) REVERT: 5 161 MET cc_start: 0.8248 (ptm) cc_final: 0.7400 (ppp) REVERT: 5 162 GLU cc_start: 0.8647 (pm20) cc_final: 0.7693 (pm20) REVERT: 5 170 ASP cc_start: 0.9045 (m-30) cc_final: 0.8743 (m-30) REVERT: 5 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.7716 (ptpt) REVERT: 5 189 LYS cc_start: 0.8924 (mmtp) cc_final: 0.8668 (mmtp) REVERT: 5 201 LYS cc_start: 0.9055 (mttt) cc_final: 0.8490 (mtmm) REVERT: 6 34 LYS cc_start: 0.6359 (mmtp) cc_final: 0.6078 (mttt) REVERT: 6 62 ASP cc_start: 0.8445 (t0) cc_final: 0.8177 (t0) REVERT: 6 65 ASN cc_start: 0.9057 (t0) cc_final: 0.8517 (t0) REVERT: 6 67 TYR cc_start: 0.9221 (m-80) cc_final: 0.8645 (m-10) REVERT: 6 80 GLU cc_start: 0.8215 (tt0) cc_final: 0.7853 (tt0) REVERT: 6 161 MET cc_start: 0.8242 (ptm) cc_final: 0.7382 (ppp) REVERT: 6 162 GLU cc_start: 0.8655 (pm20) cc_final: 0.7695 (pm20) REVERT: 6 170 ASP cc_start: 0.9052 (m-30) cc_final: 0.8746 (m-30) REVERT: 6 182 LYS cc_start: 0.8638 (mttt) cc_final: 0.7717 (ptpt) REVERT: 6 189 LYS cc_start: 0.8928 (mmtp) cc_final: 0.8675 (mmtp) REVERT: 6 201 LYS cc_start: 0.9054 (mttt) cc_final: 0.8493 (mtmm) REVERT: 7 34 LYS cc_start: 0.6358 (mmtp) cc_final: 0.6074 (mttt) REVERT: 7 62 ASP cc_start: 0.8442 (t0) cc_final: 0.8176 (t0) REVERT: 7 65 ASN cc_start: 0.9072 (t0) cc_final: 0.8520 (t0) REVERT: 7 67 TYR cc_start: 0.9215 (m-80) cc_final: 0.8631 (m-10) REVERT: 7 80 GLU cc_start: 0.8227 (tt0) cc_final: 0.7859 (tt0) REVERT: 7 161 MET cc_start: 0.8264 (ptm) cc_final: 0.7380 (ppp) REVERT: 7 162 GLU cc_start: 0.8665 (pm20) cc_final: 0.7705 (pm20) REVERT: 7 170 ASP cc_start: 0.9060 (m-30) cc_final: 0.8751 (m-30) REVERT: 7 182 LYS cc_start: 0.8629 (mttt) cc_final: 0.7712 (ptpt) REVERT: 7 189 LYS cc_start: 0.8907 (mmtp) cc_final: 0.8315 (mttm) REVERT: 7 201 LYS cc_start: 0.9051 (mttt) cc_final: 0.8483 (mtmm) REVERT: 8 34 LYS cc_start: 0.6153 (mmtp) cc_final: 0.5935 (mttt) REVERT: 8 46 GLN cc_start: 0.8605 (tp-100) cc_final: 0.8247 (tm-30) REVERT: 8 52 MET cc_start: 0.8648 (ttm) cc_final: 0.8420 (ttm) REVERT: 8 72 ASP cc_start: 0.9152 (t0) cc_final: 0.8832 (t0) REVERT: 8 75 ASN cc_start: 0.8960 (m-40) cc_final: 0.8706 (m-40) REVERT: 8 80 GLU cc_start: 0.8115 (tt0) cc_final: 0.7721 (tt0) REVERT: 8 113 TYR cc_start: 0.9342 (t80) cc_final: 0.8675 (t80) REVERT: 8 161 MET cc_start: 0.8453 (ptm) cc_final: 0.7762 (ppp) REVERT: 8 162 GLU cc_start: 0.8778 (pm20) cc_final: 0.8493 (pm20) REVERT: 8 170 ASP cc_start: 0.9073 (m-30) cc_final: 0.8799 (m-30) REVERT: 8 182 LYS cc_start: 0.8540 (mttt) cc_final: 0.7918 (mtmt) REVERT: 8 201 LYS cc_start: 0.9078 (mttt) cc_final: 0.8557 (mtmm) outliers start: 685 outliers final: 473 residues processed: 3448 average time/residue: 0.9201 time to fit residues: 5608.1367 Evaluate side-chains 3498 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 484 poor density : 3014 time to evaluate : 8.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 44 THR Chi-restraints excluded: chain A residue 61 CYS Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 160 ASN Chi-restraints excluded: chain B residue 161 MET Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 160 ASN Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 205 ASP Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 167 ILE Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 61 CYS Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 61 CYS Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 140 THR Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 44 THR Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 108 VAL Chi-restraints excluded: chain G residue 140 THR Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain H residue 140 THR Chi-restraints excluded: chain H residue 167 ILE Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 160 ASN Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 45 LEU Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 161 MET Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 160 ASN Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain K residue 205 ASP Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 45 LEU Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 160 ASN Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 45 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 44 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain N residue 167 ILE Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 108 VAL Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain O residue 211 ILE Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 44 THR Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 140 THR Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 160 ASN Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 45 LEU Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 160 ASN Chi-restraints excluded: chain R residue 161 MET Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 160 ASN Chi-restraints excluded: chain S residue 161 MET Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 160 ASN Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 185 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain T residue 205 ASP Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 45 LEU Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 160 ASN Chi-restraints excluded: chain U residue 161 MET Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 44 THR Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 160 ASN Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain V residue 185 ILE Chi-restraints excluded: chain V residue 205 ASP Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain W residue 140 THR Chi-restraints excluded: chain W residue 167 ILE Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 44 THR Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 44 THR Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain Y residue 167 ILE Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 44 THR Chi-restraints excluded: chain Z residue 45 LEU Chi-restraints excluded: chain Z residue 61 CYS Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 108 VAL Chi-restraints excluded: chain Z residue 140 THR Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain Z residue 211 ILE Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 44 THR Chi-restraints excluded: chain a residue 61 CYS Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 61 CYS Chi-restraints excluded: chain b residue 108 VAL Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 140 THR Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 61 CYS Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 61 CYS Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 41 GLN Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 61 CYS Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 140 THR Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 44 THR Chi-restraints excluded: chain f residue 61 CYS Chi-restraints excluded: chain f residue 108 VAL Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 140 THR Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 45 LEU Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 160 ASN Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain g residue 205 ASP Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 44 THR Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain h residue 211 ILE Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 44 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 167 ILE Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain j residue 140 THR Chi-restraints excluded: chain j residue 167 ILE Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 44 THR Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain k residue 140 THR Chi-restraints excluded: chain k residue 167 ILE Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 44 THR Chi-restraints excluded: chain l residue 45 LEU Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 108 VAL Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain l residue 211 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 44 THR Chi-restraints excluded: chain m residue 45 LEU Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 142 LYS Chi-restraints excluded: chain m residue 160 ASN Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain m residue 205 ASP Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 44 THR Chi-restraints excluded: chain n residue 61 CYS Chi-restraints excluded: chain n residue 108 VAL Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 44 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 61 CYS Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 108 VAL Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 211 ILE Chi-restraints excluded: chain p residue 36 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 142 LYS Chi-restraints excluded: chain p residue 160 ASN Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain p residue 205 ASP Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 160 ASN Chi-restraints excluded: chain q residue 161 MET Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 160 ASN Chi-restraints excluded: chain r residue 161 MET Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 45 LEU Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain s residue 161 MET Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 44 THR Chi-restraints excluded: chain t residue 45 LEU Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 108 VAL Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 44 THR Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 142 LYS Chi-restraints excluded: chain u residue 160 ASN Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 44 THR Chi-restraints excluded: chain v residue 61 CYS Chi-restraints excluded: chain v residue 108 VAL Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 140 THR Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 108 VAL Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain w residue 211 ILE Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 142 LYS Chi-restraints excluded: chain x residue 160 ASN Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 44 THR Chi-restraints excluded: chain y residue 61 CYS Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 140 THR Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 45 LEU Chi-restraints excluded: chain z residue 106 THR Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 160 ASN Chi-restraints excluded: chain z residue 161 MET Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 1 residue 45 LEU Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 160 ASN Chi-restraints excluded: chain 1 residue 161 MET Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 45 LEU Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 160 ASN Chi-restraints excluded: chain 2 residue 161 MET Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 44 THR Chi-restraints excluded: chain 3 residue 61 CYS Chi-restraints excluded: chain 3 residue 108 VAL Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 160 ASN Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 4 residue 205 ASP Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 44 THR Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 5 residue 140 THR Chi-restraints excluded: chain 5 residue 167 ILE Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 44 THR Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 140 THR Chi-restraints excluded: chain 6 residue 167 ILE Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 44 THR Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 167 ILE Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 44 THR Chi-restraints excluded: chain 8 residue 45 LEU Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 108 VAL Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 205 ASP Chi-restraints excluded: chain 8 residue 211 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 409 optimal weight: 0.8980 chunk 1096 optimal weight: 10.0000 chunk 240 optimal weight: 9.9990 chunk 715 optimal weight: 0.8980 chunk 300 optimal weight: 10.0000 chunk 1219 optimal weight: 5.9990 chunk 1012 optimal weight: 20.0000 chunk 564 optimal weight: 4.9990 chunk 101 optimal weight: 5.9990 chunk 403 optimal weight: 3.9990 chunk 640 optimal weight: 2.9990 overall best weight: 2.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 202 ASN B 41 GLN ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 202 ASN D 77 HIS ** D 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 GLN F 202 ASN H 77 HIS ** H 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 41 GLN ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 202 ASN L 41 GLN ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 202 ASN N 77 HIS ** N 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 202 ASN U 41 GLN ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS ** W 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 202 ASN c 202 ASN e 41 GLN ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 77 HIS ** k 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 202 ASN n 202 ASN ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 41 GLN ** q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 41 GLN ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 202 ASN 1 41 GLN ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 41 GLN ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 202 ASN ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 202 ASN ** 5 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 77 HIS ** 6 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 77 HIS ** 7 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.3668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 114120 Z= 0.208 Angle : 0.561 6.510 157320 Z= 0.306 Chirality : 0.040 0.158 17160 Planarity : 0.003 0.035 18360 Dihedral : 18.209 87.831 20520 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 4.87 % Allowed : 20.58 % Favored : 74.55 % 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: -1.96 (0.07), residues: 12660 helix: -2.63 (0.12), residues: 1080 sheet: -0.94 (0.06), residues: 5640 loop : -1.26 (0.07), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 4 110 HIS 0.007 0.001 HIS 3 231 PHE 0.010 0.001 PHE f 190 TYR 0.016 0.001 TYR V 113 ARG 0.003 0.000 ARG N 183 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3682 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 506 poor density : 3176 time to evaluate : 8.410 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: A 62 ASP cc_start: 0.8654 (t70) cc_final: 0.8173 (t0) REVERT: A 80 GLU cc_start: 0.8178 (tt0) cc_final: 0.7889 (tt0) REVERT: A 95 ASP cc_start: 0.9518 (t0) cc_final: 0.9284 (t0) REVERT: A 110 TRP cc_start: 0.8539 (m-10) cc_final: 0.8131 (m-10) REVERT: A 161 MET cc_start: 0.8247 (ptm) cc_final: 0.7966 (ppp) REVERT: A 162 GLU cc_start: 0.8774 (pm20) cc_final: 0.8331 (pm20) REVERT: A 182 LYS cc_start: 0.8680 (mttt) cc_final: 0.8143 (mtmt) REVERT: A 201 LYS cc_start: 0.9130 (mttt) cc_final: 0.8705 (mtmm) REVERT: B 46 GLN cc_start: 0.8388 (tm-30) cc_final: 0.8165 (tm-30) REVERT: B 62 ASP cc_start: 0.8451 (t0) cc_final: 0.7963 (t0) REVERT: B 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7855 (tt0) REVERT: B 84 TYR cc_start: 0.8811 (m-10) cc_final: 0.8522 (m-80) REVERT: B 110 TRP cc_start: 0.8638 (m-90) cc_final: 0.8403 (m-10) REVERT: B 161 MET cc_start: 0.8210 (ptm) cc_final: 0.7559 (ppp) REVERT: B 162 GLU cc_start: 0.8704 (pm20) cc_final: 0.8465 (pm20) REVERT: B 182 LYS cc_start: 0.8588 (mttt) cc_final: 0.7915 (mtmt) REVERT: B 201 LYS cc_start: 0.9176 (mttt) cc_final: 0.8631 (mtmm) REVERT: B 217 TYR cc_start: 0.9106 (m-80) cc_final: 0.8895 (m-80) REVERT: C 62 ASP cc_start: 0.8482 (t0) cc_final: 0.7966 (t0) REVERT: C 80 GLU cc_start: 0.8179 (tt0) cc_final: 0.7793 (tt0) REVERT: C 110 TRP cc_start: 0.8484 (m-10) cc_final: 0.8267 (m-10) REVERT: C 135 LYS cc_start: 0.9088 (tttt) cc_final: 0.8806 (ttmm) REVERT: C 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8802 (m-30) REVERT: C 182 LYS cc_start: 0.8733 (mttt) cc_final: 0.8279 (mtmt) REVERT: C 201 LYS cc_start: 0.9062 (mttt) cc_final: 0.8566 (mtmm) REVERT: D 34 LYS cc_start: 0.6105 (mmtp) cc_final: 0.5728 (mttt) REVERT: D 62 ASP cc_start: 0.8403 (t0) cc_final: 0.8122 (t0) REVERT: D 65 ASN cc_start: 0.9018 (t0) cc_final: 0.8369 (t0) REVERT: D 67 TYR cc_start: 0.9070 (m-80) cc_final: 0.8440 (m-10) REVERT: D 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7815 (tt0) REVERT: D 84 TYR cc_start: 0.8882 (m-80) cc_final: 0.8590 (m-80) REVERT: D 161 MET cc_start: 0.8197 (ptm) cc_final: 0.7403 (ppp) REVERT: D 162 GLU cc_start: 0.8694 (pm20) cc_final: 0.8251 (pm20) REVERT: D 170 ASP cc_start: 0.9017 (m-30) cc_final: 0.8719 (m-30) REVERT: D 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.7829 (mtmt) REVERT: D 201 LYS cc_start: 0.9071 (mttt) cc_final: 0.8477 (mtmm) REVERT: D 202 ASN cc_start: 0.9277 (m-40) cc_final: 0.9042 (m-40) REVERT: E 34 LYS cc_start: 0.6246 (mmtp) cc_final: 0.5926 (mttt) REVERT: E 46 GLN cc_start: 0.8502 (tp-100) cc_final: 0.8210 (tm-30) REVERT: E 75 ASN cc_start: 0.8970 (m-40) cc_final: 0.8749 (m-40) REVERT: E 80 GLU cc_start: 0.8099 (tt0) cc_final: 0.7711 (tt0) REVERT: E 113 TYR cc_start: 0.9374 (t80) cc_final: 0.8689 (t80) REVERT: E 161 MET cc_start: 0.8376 (ptm) cc_final: 0.7772 (ppp) REVERT: E 162 GLU cc_start: 0.8777 (pm20) cc_final: 0.8486 (pm20) REVERT: E 170 ASP cc_start: 0.9068 (m-30) cc_final: 0.8792 (m-30) REVERT: E 182 LYS cc_start: 0.8552 (mttt) cc_final: 0.7868 (mtmt) REVERT: E 201 LYS cc_start: 0.9091 (mttt) cc_final: 0.8599 (mtmm) REVERT: F 62 ASP cc_start: 0.8649 (t70) cc_final: 0.8199 (t0) REVERT: F 80 GLU cc_start: 0.8165 (tt0) cc_final: 0.7882 (tt0) REVERT: F 95 ASP cc_start: 0.9513 (t0) cc_final: 0.9279 (t0) REVERT: F 110 TRP cc_start: 0.8513 (m-10) cc_final: 0.8127 (m-10) REVERT: F 161 MET cc_start: 0.8243 (ptm) cc_final: 0.7947 (ppp) REVERT: F 162 GLU cc_start: 0.8785 (pm20) cc_final: 0.8335 (pm20) REVERT: F 182 LYS cc_start: 0.8694 (mttt) cc_final: 0.8166 (mtmt) REVERT: F 201 LYS cc_start: 0.9119 (mttt) cc_final: 0.8706 (mtmm) REVERT: G 34 LYS cc_start: 0.6247 (mmtp) cc_final: 0.5927 (mttt) REVERT: G 46 GLN cc_start: 0.8492 (tp-100) cc_final: 0.8195 (tm-30) REVERT: G 75 ASN cc_start: 0.8937 (m-40) cc_final: 0.8721 (m-40) REVERT: G 80 GLU cc_start: 0.8103 (tt0) cc_final: 0.7706 (tt0) REVERT: G 113 TYR cc_start: 0.9362 (t80) cc_final: 0.8686 (t80) REVERT: G 161 MET cc_start: 0.8375 (ptm) cc_final: 0.7774 (ppp) REVERT: G 162 GLU cc_start: 0.8790 (pm20) cc_final: 0.8492 (pm20) REVERT: G 170 ASP cc_start: 0.9073 (m-30) cc_final: 0.8798 (m-30) REVERT: G 182 LYS cc_start: 0.8551 (mttt) cc_final: 0.7870 (mtmt) REVERT: G 201 LYS cc_start: 0.9080 (mttt) cc_final: 0.8584 (mtmm) REVERT: H 34 LYS cc_start: 0.6109 (mmtp) cc_final: 0.5730 (mttt) REVERT: H 62 ASP cc_start: 0.8401 (t0) cc_final: 0.8120 (t0) REVERT: H 65 ASN cc_start: 0.9000 (t0) cc_final: 0.8391 (t0) REVERT: H 67 TYR cc_start: 0.9084 (m-80) cc_final: 0.8514 (m-10) REVERT: H 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7804 (tt0) REVERT: H 84 TYR cc_start: 0.8886 (m-80) cc_final: 0.8599 (m-80) REVERT: H 161 MET cc_start: 0.8197 (ptm) cc_final: 0.7405 (ppp) REVERT: H 162 GLU cc_start: 0.8693 (pm20) cc_final: 0.8250 (pm20) REVERT: H 170 ASP cc_start: 0.9015 (m-30) cc_final: 0.8718 (m-30) REVERT: H 182 LYS cc_start: 0.8627 (mttt) cc_final: 0.7839 (mtmt) REVERT: H 201 LYS cc_start: 0.9071 (mttt) cc_final: 0.8480 (mtmm) REVERT: H 202 ASN cc_start: 0.9271 (m-40) cc_final: 0.9029 (m-40) REVERT: I 62 ASP cc_start: 0.8448 (t0) cc_final: 0.7927 (t0) REVERT: I 63 LEU cc_start: 0.9325 (tp) cc_final: 0.9026 (tt) REVERT: I 80 GLU cc_start: 0.8200 (tt0) cc_final: 0.7810 (tt0) REVERT: I 110 TRP cc_start: 0.8527 (m-10) cc_final: 0.8317 (m-10) REVERT: I 135 LYS cc_start: 0.9089 (tttt) cc_final: 0.8811 (ttmm) REVERT: I 170 ASP cc_start: 0.9052 (m-30) cc_final: 0.8811 (m-30) REVERT: I 182 LYS cc_start: 0.8733 (mttt) cc_final: 0.8287 (mtmt) REVERT: I 201 LYS cc_start: 0.9077 (mttt) cc_final: 0.8581 (mtmm) REVERT: J 46 GLN cc_start: 0.8391 (tm-30) cc_final: 0.8170 (tm-30) REVERT: J 62 ASP cc_start: 0.8433 (t0) cc_final: 0.7963 (t0) REVERT: J 80 GLU cc_start: 0.8211 (tt0) cc_final: 0.7861 (tt0) REVERT: J 84 TYR cc_start: 0.8813 (m-10) cc_final: 0.8478 (m-80) REVERT: J 110 TRP cc_start: 0.8637 (m-90) cc_final: 0.8383 (m-10) REVERT: J 161 MET cc_start: 0.8217 (ptm) cc_final: 0.7565 (ppp) REVERT: J 162 GLU cc_start: 0.8703 (pm20) cc_final: 0.7960 (pm20) REVERT: J 182 LYS cc_start: 0.8616 (mttt) cc_final: 0.7840 (ptpt) REVERT: J 201 LYS cc_start: 0.9176 (mttt) cc_final: 0.8592 (mtmm) REVERT: K 62 ASP cc_start: 0.8479 (t0) cc_final: 0.7962 (t0) REVERT: K 80 GLU cc_start: 0.8184 (tt0) cc_final: 0.7794 (tt0) REVERT: K 135 LYS cc_start: 0.9099 (tttt) cc_final: 0.8816 (ttmm) REVERT: K 170 ASP cc_start: 0.9049 (m-30) cc_final: 0.8805 (m-30) REVERT: K 182 LYS cc_start: 0.8720 (mttt) cc_final: 0.8266 (mtmt) REVERT: K 201 LYS cc_start: 0.9075 (mttt) cc_final: 0.8568 (mtmm) REVERT: L 46 GLN cc_start: 0.8392 (tm-30) cc_final: 0.8165 (tm-30) REVERT: L 62 ASP cc_start: 0.8457 (t0) cc_final: 0.7968 (t0) REVERT: L 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7863 (tt0) REVERT: L 84 TYR cc_start: 0.8802 (m-10) cc_final: 0.8512 (m-80) REVERT: L 110 TRP cc_start: 0.8643 (m-90) cc_final: 0.8400 (m-10) REVERT: L 161 MET cc_start: 0.8287 (ptm) cc_final: 0.7511 (ppp) REVERT: L 162 GLU cc_start: 0.8714 (pm20) cc_final: 0.8469 (pm20) REVERT: L 170 ASP cc_start: 0.9038 (m-30) cc_final: 0.8781 (m-30) REVERT: L 182 LYS cc_start: 0.8556 (mttt) cc_final: 0.7897 (mtmt) REVERT: L 201 LYS cc_start: 0.9165 (mttt) cc_final: 0.8575 (mtmm) REVERT: L 217 TYR cc_start: 0.9106 (m-80) cc_final: 0.8887 (m-80) REVERT: M 34 LYS cc_start: 0.6230 (mmtp) cc_final: 0.5910 (mttt) REVERT: M 46 GLN cc_start: 0.8493 (tp-100) cc_final: 0.8263 (tm-30) REVERT: M 75 ASN cc_start: 0.8951 (m-40) cc_final: 0.8731 (m-40) REVERT: M 80 GLU cc_start: 0.8098 (tt0) cc_final: 0.7707 (tt0) REVERT: M 113 TYR cc_start: 0.9365 (t80) cc_final: 0.8689 (t80) REVERT: M 161 MET cc_start: 0.8380 (ptm) cc_final: 0.7764 (ppp) REVERT: M 162 GLU cc_start: 0.8786 (pm20) cc_final: 0.8497 (pm20) REVERT: M 170 ASP cc_start: 0.9068 (m-30) cc_final: 0.8791 (m-30) REVERT: M 182 LYS cc_start: 0.8540 (mttt) cc_final: 0.7857 (mtmt) REVERT: M 201 LYS cc_start: 0.9084 (mttt) cc_final: 0.8591 (mtmm) REVERT: N 34 LYS cc_start: 0.6112 (mmtp) cc_final: 0.5746 (mttt) REVERT: N 62 ASP cc_start: 0.8404 (t0) cc_final: 0.8124 (t0) REVERT: N 65 ASN cc_start: 0.9012 (t0) cc_final: 0.8405 (t0) REVERT: N 67 TYR cc_start: 0.9076 (m-80) cc_final: 0.8521 (m-10) REVERT: N 80 GLU cc_start: 0.8175 (tt0) cc_final: 0.7811 (tt0) REVERT: N 84 TYR cc_start: 0.8866 (m-80) cc_final: 0.8619 (m-80) REVERT: N 161 MET cc_start: 0.8196 (ptm) cc_final: 0.7413 (ppp) REVERT: N 162 GLU cc_start: 0.8692 (pm20) cc_final: 0.8251 (pm20) REVERT: N 170 ASP cc_start: 0.9006 (m-30) cc_final: 0.8705 (m-30) REVERT: N 182 LYS cc_start: 0.8634 (mttt) cc_final: 0.7845 (mtmt) REVERT: N 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8491 (mtmm) REVERT: N 202 ASN cc_start: 0.9268 (m-40) cc_final: 0.9027 (m-40) REVERT: O 34 LYS cc_start: 0.6250 (mmtp) cc_final: 0.5931 (mttt) REVERT: O 46 GLN cc_start: 0.8495 (tp-100) cc_final: 0.8194 (tm-30) REVERT: O 72 ASP cc_start: 0.9120 (t0) cc_final: 0.8837 (t0) REVERT: O 75 ASN cc_start: 0.8960 (m-40) cc_final: 0.8740 (m-40) REVERT: O 80 GLU cc_start: 0.8101 (tt0) cc_final: 0.7712 (tt0) REVERT: O 113 TYR cc_start: 0.9371 (t80) cc_final: 0.8690 (t80) REVERT: O 161 MET cc_start: 0.8388 (ptm) cc_final: 0.7766 (ppp) REVERT: O 162 GLU cc_start: 0.8785 (pm20) cc_final: 0.8490 (pm20) REVERT: O 170 ASP cc_start: 0.9067 (m-30) cc_final: 0.8788 (m-30) REVERT: O 182 LYS cc_start: 0.8526 (mttt) cc_final: 0.7847 (mtmt) REVERT: O 201 LYS cc_start: 0.9094 (mttt) cc_final: 0.8603 (mtmm) REVERT: P 34 LYS cc_start: 0.6135 (mmtp) cc_final: 0.5775 (mttt) REVERT: P 62 ASP cc_start: 0.8398 (t0) cc_final: 0.8116 (t0) REVERT: P 65 ASN cc_start: 0.8999 (t0) cc_final: 0.8396 (t0) REVERT: P 67 TYR cc_start: 0.9081 (m-80) cc_final: 0.8520 (m-10) REVERT: P 80 GLU cc_start: 0.8173 (tt0) cc_final: 0.7829 (tt0) REVERT: P 84 TYR cc_start: 0.8841 (m-80) cc_final: 0.8609 (m-80) REVERT: P 161 MET cc_start: 0.8188 (ptm) cc_final: 0.7407 (ppp) REVERT: P 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.8236 (pm20) REVERT: P 170 ASP cc_start: 0.9013 (m-30) cc_final: 0.8714 (m-30) REVERT: P 182 LYS cc_start: 0.8629 (mttt) cc_final: 0.7836 (mtmt) REVERT: P 201 LYS cc_start: 0.9075 (mttt) cc_final: 0.8485 (mtmm) REVERT: P 202 ASN cc_start: 0.9271 (m-40) cc_final: 0.9034 (m-40) REVERT: Q 62 ASP cc_start: 0.8444 (t0) cc_final: 0.7920 (t0) REVERT: Q 63 LEU cc_start: 0.9324 (tp) cc_final: 0.9020 (tt) REVERT: Q 80 GLU cc_start: 0.8196 (tt0) cc_final: 0.7811 (tt0) REVERT: Q 110 TRP cc_start: 0.8545 (m-10) cc_final: 0.8340 (m-10) REVERT: Q 135 LYS cc_start: 0.9089 (tttt) cc_final: 0.8812 (ttmm) REVERT: Q 170 ASP cc_start: 0.9055 (m-30) cc_final: 0.8813 (m-30) REVERT: Q 182 LYS cc_start: 0.8729 (mttt) cc_final: 0.8280 (mtmt) REVERT: Q 201 LYS cc_start: 0.9084 (mttt) cc_final: 0.8590 (mtmm) REVERT: R 46 GLN cc_start: 0.8388 (tm-30) cc_final: 0.8166 (tm-30) REVERT: R 62 ASP cc_start: 0.8459 (t0) cc_final: 0.7975 (t0) REVERT: R 80 GLU cc_start: 0.8214 (tt0) cc_final: 0.7862 (tt0) REVERT: R 84 TYR cc_start: 0.8821 (m-10) cc_final: 0.8529 (m-80) REVERT: R 110 TRP cc_start: 0.8639 (m-90) cc_final: 0.8403 (m-10) REVERT: R 161 MET cc_start: 0.8214 (ptm) cc_final: 0.7565 (ppp) REVERT: R 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.8461 (pm20) REVERT: R 182 LYS cc_start: 0.8626 (mttt) cc_final: 0.7971 (mtmt) REVERT: R 201 LYS cc_start: 0.9180 (mttt) cc_final: 0.8592 (mtmm) REVERT: R 217 TYR cc_start: 0.9095 (m-80) cc_final: 0.8878 (m-80) REVERT: S 46 GLN cc_start: 0.8388 (tm-30) cc_final: 0.8164 (tm-30) REVERT: S 62 ASP cc_start: 0.8474 (t0) cc_final: 0.8020 (t0) REVERT: S 80 GLU cc_start: 0.8194 (tt0) cc_final: 0.7845 (tt0) REVERT: S 84 TYR cc_start: 0.8816 (m-10) cc_final: 0.8478 (m-80) REVERT: S 110 TRP cc_start: 0.8641 (m-90) cc_final: 0.8400 (m-10) REVERT: S 161 MET cc_start: 0.8221 (ptm) cc_final: 0.7562 (ppp) REVERT: S 162 GLU cc_start: 0.8704 (pm20) cc_final: 0.7959 (pm20) REVERT: S 182 LYS cc_start: 0.8605 (mttt) cc_final: 0.7827 (ptpt) REVERT: S 201 LYS cc_start: 0.9167 (mttt) cc_final: 0.8582 (mtmm) REVERT: T 62 ASP cc_start: 0.8458 (t0) cc_final: 0.7934 (t0) REVERT: T 63 LEU cc_start: 0.9357 (tp) cc_final: 0.9072 (tt) REVERT: T 80 GLU cc_start: 0.8186 (tt0) cc_final: 0.7800 (tt0) REVERT: T 135 LYS cc_start: 0.9091 (tttt) cc_final: 0.8817 (ttmm) REVERT: T 182 LYS cc_start: 0.8746 (mttt) cc_final: 0.8298 (mtmt) REVERT: T 201 LYS cc_start: 0.9009 (mttt) cc_final: 0.8492 (mtmm) REVERT: U 46 GLN cc_start: 0.8394 (tm-30) cc_final: 0.8166 (tm-30) REVERT: U 62 ASP cc_start: 0.8451 (t0) cc_final: 0.7989 (t0) REVERT: U 80 GLU cc_start: 0.8217 (tt0) cc_final: 0.7859 (tt0) REVERT: U 84 TYR cc_start: 0.8796 (m-10) cc_final: 0.8465 (m-80) REVERT: U 110 TRP cc_start: 0.8643 (m-90) cc_final: 0.8405 (m-10) REVERT: U 161 MET cc_start: 0.8210 (ptm) cc_final: 0.7570 (ppp) REVERT: U 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.7944 (pm20) REVERT: U 170 ASP cc_start: 0.9032 (m-30) cc_final: 0.8785 (m-30) REVERT: U 182 LYS cc_start: 0.8609 (mttt) cc_final: 0.7810 (ptpt) REVERT: U 201 LYS cc_start: 0.9172 (mttt) cc_final: 0.8586 (mtmm) REVERT: V 62 ASP cc_start: 0.8469 (t0) cc_final: 0.7946 (t0) REVERT: V 80 GLU cc_start: 0.8171 (tt0) cc_final: 0.7795 (tt0) REVERT: V 135 LYS cc_start: 0.9088 (tttt) cc_final: 0.8806 (ttmm) REVERT: V 182 LYS cc_start: 0.8721 (mttt) cc_final: 0.8268 (mtmt) REVERT: V 201 LYS cc_start: 0.9079 (mttt) cc_final: 0.8576 (mtmm) REVERT: W 34 LYS cc_start: 0.6109 (mmtp) cc_final: 0.5747 (mttt) REVERT: W 62 ASP cc_start: 0.8396 (t0) cc_final: 0.8114 (t0) REVERT: W 65 ASN cc_start: 0.9011 (t0) cc_final: 0.8408 (t0) REVERT: W 67 TYR cc_start: 0.9075 (m-80) cc_final: 0.8518 (m-10) REVERT: W 80 GLU cc_start: 0.8179 (tt0) cc_final: 0.7826 (tt0) REVERT: W 84 TYR cc_start: 0.8846 (m-80) cc_final: 0.8609 (m-80) REVERT: W 161 MET cc_start: 0.8190 (ptm) cc_final: 0.7411 (ppp) REVERT: W 162 GLU cc_start: 0.8691 (pm20) cc_final: 0.8243 (pm20) REVERT: W 170 ASP cc_start: 0.9006 (m-30) cc_final: 0.8709 (m-30) REVERT: W 182 LYS cc_start: 0.8640 (mttt) cc_final: 0.7849 (mtmt) REVERT: W 201 LYS cc_start: 0.9079 (mttt) cc_final: 0.8485 (mtmm) REVERT: W 202 ASN cc_start: 0.9277 (m-40) cc_final: 0.9044 (m-40) REVERT: X 34 LYS cc_start: 0.6239 (mmtp) cc_final: 0.5913 (mttt) REVERT: X 46 GLN cc_start: 0.8494 (tp-100) cc_final: 0.8268 (tm-30) REVERT: X 72 ASP cc_start: 0.9102 (t0) cc_final: 0.8822 (t0) REVERT: X 75 ASN cc_start: 0.8942 (m-40) cc_final: 0.8725 (m-40) REVERT: X 80 GLU cc_start: 0.8101 (tt0) cc_final: 0.7715 (tt0) REVERT: X 113 TYR cc_start: 0.9369 (t80) cc_final: 0.8689 (t80) REVERT: X 161 MET cc_start: 0.8383 (ptm) cc_final: 0.7769 (ppp) REVERT: X 162 GLU cc_start: 0.8778 (pm20) cc_final: 0.8491 (pm20) REVERT: X 170 ASP cc_start: 0.9070 (m-30) cc_final: 0.8791 (m-30) REVERT: X 182 LYS cc_start: 0.8542 (mttt) cc_final: 0.7866 (mtmt) REVERT: X 201 LYS cc_start: 0.9088 (mttt) cc_final: 0.8597 (mtmm) REVERT: Y 34 LYS cc_start: 0.6146 (mmtp) cc_final: 0.5783 (mttt) REVERT: Y 62 ASP cc_start: 0.8395 (t0) cc_final: 0.8112 (t0) REVERT: Y 65 ASN cc_start: 0.8987 (t0) cc_final: 0.8388 (t0) REVERT: Y 67 TYR cc_start: 0.9052 (m-80) cc_final: 0.8488 (m-10) REVERT: Y 80 GLU cc_start: 0.8163 (tt0) cc_final: 0.7816 (tt0) REVERT: Y 84 TYR cc_start: 0.8843 (m-80) cc_final: 0.8611 (m-80) REVERT: Y 161 MET cc_start: 0.8187 (ptm) cc_final: 0.7410 (ppp) REVERT: Y 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.8231 (pm20) REVERT: Y 170 ASP cc_start: 0.9006 (m-30) cc_final: 0.8705 (m-30) REVERT: Y 182 LYS cc_start: 0.8634 (mttt) cc_final: 0.7840 (mtmt) REVERT: Y 201 LYS cc_start: 0.9083 (mttt) cc_final: 0.8492 (mtmm) REVERT: Y 202 ASN cc_start: 0.9266 (m-40) cc_final: 0.9021 (m-40) REVERT: Z 34 LYS cc_start: 0.6245 (mmtp) cc_final: 0.5927 (mttt) REVERT: Z 43 GLN cc_start: 0.9145 (tp-100) cc_final: 0.8823 (tp-100) REVERT: Z 75 ASN cc_start: 0.8968 (m-40) cc_final: 0.8729 (m-40) REVERT: Z 80 GLU cc_start: 0.8098 (tt0) cc_final: 0.7712 (tt0) REVERT: Z 113 TYR cc_start: 0.9371 (t80) cc_final: 0.8688 (t80) REVERT: Z 161 MET cc_start: 0.8376 (ptm) cc_final: 0.7764 (ppp) REVERT: Z 162 GLU cc_start: 0.8780 (pm20) cc_final: 0.8485 (pm20) REVERT: Z 170 ASP cc_start: 0.9066 (m-30) cc_final: 0.8790 (m-30) REVERT: Z 182 LYS cc_start: 0.8535 (mttt) cc_final: 0.7852 (mtmt) REVERT: Z 201 LYS cc_start: 0.9094 (mttt) cc_final: 0.8603 (mtmm) REVERT: a 62 ASP cc_start: 0.8648 (t70) cc_final: 0.8147 (t0) REVERT: a 80 GLU cc_start: 0.8188 (tt0) cc_final: 0.7893 (tt0) REVERT: a 84 TYR cc_start: 0.8802 (m-10) cc_final: 0.8601 (m-80) REVERT: a 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9294 (t0) REVERT: a 110 TRP cc_start: 0.8531 (m-10) cc_final: 0.8099 (m-10) REVERT: a 161 MET cc_start: 0.8258 (ptm) cc_final: 0.7956 (ppp) REVERT: a 162 GLU cc_start: 0.8786 (pm20) cc_final: 0.8326 (pm20) REVERT: a 182 LYS cc_start: 0.8678 (mttt) cc_final: 0.8200 (mtmt) REVERT: a 201 LYS cc_start: 0.9112 (mttt) cc_final: 0.8682 (mtmm) REVERT: b 62 ASP cc_start: 0.8663 (t70) cc_final: 0.8192 (t0) REVERT: b 80 GLU cc_start: 0.8167 (tt0) cc_final: 0.7890 (tt0) REVERT: b 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9295 (t0) REVERT: b 110 TRP cc_start: 0.8530 (m-10) cc_final: 0.8121 (m-10) REVERT: b 161 MET cc_start: 0.8255 (ptm) cc_final: 0.7953 (ppp) REVERT: b 162 GLU cc_start: 0.8782 (pm20) cc_final: 0.8331 (pm20) REVERT: b 182 LYS cc_start: 0.8678 (mttt) cc_final: 0.8151 (mtmt) REVERT: b 201 LYS cc_start: 0.9129 (mttt) cc_final: 0.8711 (mtmm) REVERT: c 62 ASP cc_start: 0.8649 (t70) cc_final: 0.8196 (t0) REVERT: c 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7875 (tt0) REVERT: c 95 ASP cc_start: 0.9516 (t0) cc_final: 0.9292 (t0) REVERT: c 110 TRP cc_start: 0.8515 (m-10) cc_final: 0.8130 (m-10) REVERT: c 161 MET cc_start: 0.8248 (ptm) cc_final: 0.7939 (ppp) REVERT: c 162 GLU cc_start: 0.8787 (pm20) cc_final: 0.8333 (pm20) REVERT: c 182 LYS cc_start: 0.8685 (mttt) cc_final: 0.8212 (mtmt) REVERT: c 201 LYS cc_start: 0.9127 (mttt) cc_final: 0.8713 (mtmm) REVERT: d 62 ASP cc_start: 0.8644 (t70) cc_final: 0.8148 (t0) REVERT: d 80 GLU cc_start: 0.8166 (tt0) cc_final: 0.7871 (tt0) REVERT: d 95 ASP cc_start: 0.9522 (t0) cc_final: 0.9287 (t0) REVERT: d 110 TRP cc_start: 0.8521 (m-10) cc_final: 0.8097 (m-10) REVERT: d 161 MET cc_start: 0.8262 (ptm) cc_final: 0.7948 (ppp) REVERT: d 162 GLU cc_start: 0.8769 (pm20) cc_final: 0.8319 (pm20) REVERT: d 182 LYS cc_start: 0.8669 (mttt) cc_final: 0.8140 (mtmt) REVERT: d 201 LYS cc_start: 0.9106 (mttt) cc_final: 0.8688 (mtmm) REVERT: e 62 ASP cc_start: 0.8643 (t70) cc_final: 0.8149 (t0) REVERT: e 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7892 (tt0) REVERT: e 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9285 (t0) REVERT: e 110 TRP cc_start: 0.8522 (m-10) cc_final: 0.8100 (m-10) REVERT: e 161 MET cc_start: 0.8255 (ptm) cc_final: 0.7956 (ppp) REVERT: e 162 GLU cc_start: 0.8782 (pm20) cc_final: 0.8335 (pm20) REVERT: e 182 LYS cc_start: 0.8683 (mttt) cc_final: 0.8154 (mtmt) REVERT: e 201 LYS cc_start: 0.9109 (mttt) cc_final: 0.8687 (mtmm) REVERT: f 62 ASP cc_start: 0.8660 (t70) cc_final: 0.8215 (t0) REVERT: f 80 GLU cc_start: 0.8179 (tt0) cc_final: 0.7884 (tt0) REVERT: f 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9295 (t0) REVERT: f 110 TRP cc_start: 0.8512 (m-10) cc_final: 0.8127 (m-10) REVERT: f 161 MET cc_start: 0.8248 (ptm) cc_final: 0.7945 (ppp) REVERT: f 162 GLU cc_start: 0.8780 (pm20) cc_final: 0.8325 (pm20) REVERT: f 182 LYS cc_start: 0.8685 (mttt) cc_final: 0.8211 (mtmt) REVERT: f 201 LYS cc_start: 0.9120 (mttt) cc_final: 0.8690 (mtmm) REVERT: g 62 ASP cc_start: 0.8493 (t0) cc_final: 0.7976 (t0) REVERT: g 80 GLU cc_start: 0.8173 (tt0) cc_final: 0.7792 (tt0) REVERT: g 110 TRP cc_start: 0.8481 (m-10) cc_final: 0.8263 (m-10) REVERT: g 135 LYS cc_start: 0.9086 (tttt) cc_final: 0.8801 (ttmm) REVERT: g 170 ASP cc_start: 0.9058 (m-30) cc_final: 0.8815 (m-30) REVERT: g 182 LYS cc_start: 0.8715 (mttt) cc_final: 0.8272 (mtmt) REVERT: g 201 LYS cc_start: 0.9071 (mttt) cc_final: 0.8562 (mtmm) REVERT: h 34 LYS cc_start: 0.6211 (mmtp) cc_final: 0.5916 (mttt) REVERT: h 46 GLN cc_start: 0.8500 (tp-100) cc_final: 0.8201 (tm-30) REVERT: h 75 ASN cc_start: 0.8967 (m-40) cc_final: 0.8747 (m-40) REVERT: h 80 GLU cc_start: 0.8093 (tt0) cc_final: 0.7702 (tt0) REVERT: h 161 MET cc_start: 0.8386 (ptm) cc_final: 0.7756 (ppp) REVERT: h 162 GLU cc_start: 0.8769 (pm20) cc_final: 0.8484 (pm20) REVERT: h 170 ASP cc_start: 0.9076 (m-30) cc_final: 0.8799 (m-30) REVERT: h 182 LYS cc_start: 0.8523 (mttt) cc_final: 0.7813 (mtmt) REVERT: h 201 LYS cc_start: 0.9088 (mttt) cc_final: 0.8597 (mtmm) REVERT: i 34 LYS cc_start: 0.6131 (mmtp) cc_final: 0.5767 (mttt) REVERT: i 62 ASP cc_start: 0.8395 (t0) cc_final: 0.8111 (t0) REVERT: i 65 ASN cc_start: 0.8987 (t0) cc_final: 0.8395 (t0) REVERT: i 67 TYR cc_start: 0.9086 (m-80) cc_final: 0.8521 (m-10) REVERT: i 80 GLU cc_start: 0.8171 (tt0) cc_final: 0.7806 (tt0) REVERT: i 84 TYR cc_start: 0.8858 (m-80) cc_final: 0.8617 (m-80) REVERT: i 90 TYR cc_start: 0.8915 (m-80) cc_final: 0.8491 (m-80) REVERT: i 161 MET cc_start: 0.8167 (ptm) cc_final: 0.7417 (ppp) REVERT: i 162 GLU cc_start: 0.8681 (pm20) cc_final: 0.8230 (pm20) REVERT: i 170 ASP cc_start: 0.9003 (m-30) cc_final: 0.8710 (m-30) REVERT: i 182 LYS cc_start: 0.8659 (mttt) cc_final: 0.7867 (mtmt) REVERT: i 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8492 (mtmm) REVERT: i 202 ASN cc_start: 0.9269 (m-40) cc_final: 0.9030 (m-40) REVERT: j 34 LYS cc_start: 0.6142 (mmtp) cc_final: 0.5774 (mttt) REVERT: j 62 ASP cc_start: 0.8387 (t0) cc_final: 0.8090 (t0) REVERT: j 65 ASN cc_start: 0.8973 (t0) cc_final: 0.8398 (t0) REVERT: j 67 TYR cc_start: 0.9084 (m-80) cc_final: 0.8507 (m-10) REVERT: j 80 GLU cc_start: 0.8166 (tt0) cc_final: 0.7816 (tt0) REVERT: j 84 TYR cc_start: 0.8839 (m-80) cc_final: 0.8606 (m-80) REVERT: j 161 MET cc_start: 0.8179 (ptm) cc_final: 0.7425 (ppp) REVERT: j 162 GLU cc_start: 0.8683 (pm20) cc_final: 0.8244 (pm20) REVERT: j 170 ASP cc_start: 0.9007 (m-30) cc_final: 0.8710 (m-30) REVERT: j 182 LYS cc_start: 0.8655 (mttt) cc_final: 0.7862 (mtmt) REVERT: j 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8499 (mtmm) REVERT: j 202 ASN cc_start: 0.9271 (m-40) cc_final: 0.9032 (m-40) REVERT: k 34 LYS cc_start: 0.6110 (mmtp) cc_final: 0.5750 (mttt) REVERT: k 62 ASP cc_start: 0.8408 (t0) cc_final: 0.8124 (t0) REVERT: k 65 ASN cc_start: 0.8989 (t0) cc_final: 0.8399 (t0) REVERT: k 67 TYR cc_start: 0.9076 (m-80) cc_final: 0.8506 (m-10) REVERT: k 80 GLU cc_start: 0.8174 (tt0) cc_final: 0.7824 (tt0) REVERT: k 84 TYR cc_start: 0.8842 (m-80) cc_final: 0.8608 (m-80) REVERT: k 161 MET cc_start: 0.8185 (ptm) cc_final: 0.7408 (ppp) REVERT: k 162 GLU cc_start: 0.8698 (pm20) cc_final: 0.8238 (pm20) REVERT: k 170 ASP cc_start: 0.9012 (m-30) cc_final: 0.8717 (m-30) REVERT: k 182 LYS cc_start: 0.8628 (mttt) cc_final: 0.7846 (mtmt) REVERT: k 201 LYS cc_start: 0.9081 (mttt) cc_final: 0.8488 (mtmm) REVERT: k 202 ASN cc_start: 0.9277 (m-40) cc_final: 0.9032 (m-40) REVERT: l 34 LYS cc_start: 0.6248 (mmtp) cc_final: 0.5927 (mttt) REVERT: l 43 GLN cc_start: 0.9131 (tp-100) cc_final: 0.8834 (tp-100) REVERT: l 46 GLN cc_start: 0.8474 (tp-100) cc_final: 0.8140 (tm-30) REVERT: l 75 ASN cc_start: 0.8947 (m-40) cc_final: 0.8688 (m-40) REVERT: l 80 GLU cc_start: 0.8100 (tt0) cc_final: 0.7705 (tt0) REVERT: l 113 TYR cc_start: 0.9367 (t80) cc_final: 0.8692 (t80) REVERT: l 161 MET cc_start: 0.8388 (ptm) cc_final: 0.7776 (ppp) REVERT: l 162 GLU cc_start: 0.8793 (pm20) cc_final: 0.8483 (pm20) REVERT: l 170 ASP cc_start: 0.9065 (m-30) cc_final: 0.8788 (m-30) REVERT: l 182 LYS cc_start: 0.8534 (mttt) cc_final: 0.7849 (mtmt) REVERT: l 201 LYS cc_start: 0.9087 (mttt) cc_final: 0.8594 (mtmm) REVERT: m 62 ASP cc_start: 0.8415 (t0) cc_final: 0.7889 (t0) REVERT: m 80 GLU cc_start: 0.8196 (tt0) cc_final: 0.7798 (tt0) REVERT: m 110 TRP cc_start: 0.8531 (m-10) cc_final: 0.8323 (m-10) REVERT: m 135 LYS cc_start: 0.9094 (tttt) cc_final: 0.8823 (ttmm) REVERT: m 182 LYS cc_start: 0.8739 (mttt) cc_final: 0.8291 (mtmt) REVERT: m 201 LYS cc_start: 0.9067 (mttt) cc_final: 0.8586 (mtmm) REVERT: n 62 ASP cc_start: 0.8647 (t70) cc_final: 0.8153 (t0) REVERT: n 80 GLU cc_start: 0.8157 (tt0) cc_final: 0.7876 (tt0) REVERT: n 95 ASP cc_start: 0.9524 (t0) cc_final: 0.9301 (t0) REVERT: n 110 TRP cc_start: 0.8517 (m-10) cc_final: 0.8094 (m-10) REVERT: n 161 MET cc_start: 0.8258 (ptm) cc_final: 0.7940 (ppp) REVERT: n 162 GLU cc_start: 0.8790 (pm20) cc_final: 0.8331 (pm20) REVERT: n 182 LYS cc_start: 0.8686 (mttt) cc_final: 0.8213 (mtmt) REVERT: n 201 LYS cc_start: 0.9108 (mttt) cc_final: 0.8677 (mtmm) REVERT: o 34 LYS cc_start: 0.6231 (mmtp) cc_final: 0.5909 (mttt) REVERT: o 46 GLN cc_start: 0.8496 (tp-100) cc_final: 0.8277 (tm-30) REVERT: o 75 ASN cc_start: 0.8967 (m-40) cc_final: 0.8739 (m-40) REVERT: o 80 GLU cc_start: 0.8095 (tt0) cc_final: 0.7706 (tt0) REVERT: o 113 TYR cc_start: 0.9379 (t80) cc_final: 0.8695 (t80) REVERT: o 161 MET cc_start: 0.8378 (ptm) cc_final: 0.7769 (ppp) REVERT: o 162 GLU cc_start: 0.8777 (pm20) cc_final: 0.8484 (pm20) REVERT: o 170 ASP cc_start: 0.9065 (m-30) cc_final: 0.8784 (m-30) REVERT: o 182 LYS cc_start: 0.8538 (mttt) cc_final: 0.7859 (mtmt) REVERT: o 201 LYS cc_start: 0.9090 (mttt) cc_final: 0.8604 (mtmm) REVERT: p 62 ASP cc_start: 0.8488 (t0) cc_final: 0.7973 (t0) REVERT: p 80 GLU cc_start: 0.8175 (tt0) cc_final: 0.7795 (tt0) REVERT: p 110 TRP cc_start: 0.8474 (m-10) cc_final: 0.8264 (m-10) REVERT: p 135 LYS cc_start: 0.9089 (tttt) cc_final: 0.8810 (ttmm) REVERT: p 170 ASP cc_start: 0.9056 (m-30) cc_final: 0.8817 (m-30) REVERT: p 182 LYS cc_start: 0.8725 (mttt) cc_final: 0.8285 (mtmt) REVERT: p 201 LYS cc_start: 0.9075 (mttt) cc_final: 0.8569 (mtmm) REVERT: q 46 GLN cc_start: 0.8390 (tm-30) cc_final: 0.8169 (tm-30) REVERT: q 62 ASP cc_start: 0.8459 (t0) cc_final: 0.7968 (t0) REVERT: q 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7860 (tt0) REVERT: q 84 TYR cc_start: 0.8810 (m-10) cc_final: 0.8526 (m-80) REVERT: q 110 TRP cc_start: 0.8636 (m-90) cc_final: 0.8399 (m-10) REVERT: q 161 MET cc_start: 0.8212 (ptm) cc_final: 0.7570 (ppp) REVERT: q 162 GLU cc_start: 0.8700 (pm20) cc_final: 0.7949 (pm20) REVERT: q 182 LYS cc_start: 0.8629 (mttt) cc_final: 0.7850 (ptpt) REVERT: q 201 LYS cc_start: 0.9175 (mttt) cc_final: 0.8623 (mtmm) REVERT: q 217 TYR cc_start: 0.9095 (m-80) cc_final: 0.8885 (m-80) REVERT: r 46 GLN cc_start: 0.8391 (tm-30) cc_final: 0.8171 (tm-30) REVERT: r 62 ASP cc_start: 0.8449 (t0) cc_final: 0.7987 (t0) REVERT: r 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7841 (tt0) REVERT: r 84 TYR cc_start: 0.8802 (m-10) cc_final: 0.8468 (m-80) REVERT: r 110 TRP cc_start: 0.8645 (m-90) cc_final: 0.8406 (m-10) REVERT: r 161 MET cc_start: 0.8219 (ptm) cc_final: 0.7574 (ppp) REVERT: r 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.7951 (pm20) REVERT: r 182 LYS cc_start: 0.8633 (mttt) cc_final: 0.7855 (ptpt) REVERT: r 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8585 (mtmm) REVERT: s 46 GLN cc_start: 0.8391 (tm-30) cc_final: 0.8167 (tm-30) REVERT: s 62 ASP cc_start: 0.8457 (t0) cc_final: 0.7972 (t0) REVERT: s 80 GLU cc_start: 0.8211 (tt0) cc_final: 0.7857 (tt0) REVERT: s 84 TYR cc_start: 0.8807 (m-10) cc_final: 0.8478 (m-80) REVERT: s 110 TRP cc_start: 0.8633 (m-90) cc_final: 0.8393 (m-10) REVERT: s 161 MET cc_start: 0.8211 (ptm) cc_final: 0.7562 (ppp) REVERT: s 162 GLU cc_start: 0.8700 (pm20) cc_final: 0.7946 (pm20) REVERT: s 170 ASP cc_start: 0.9029 (m-30) cc_final: 0.8782 (m-30) REVERT: s 182 LYS cc_start: 0.8591 (mttt) cc_final: 0.7792 (ptpt) REVERT: s 201 LYS cc_start: 0.9167 (mttt) cc_final: 0.8582 (mtmm) REVERT: s 217 TYR cc_start: 0.9106 (m-80) cc_final: 0.8887 (m-80) REVERT: t 34 LYS cc_start: 0.6251 (mmtp) cc_final: 0.5928 (mttt) REVERT: t 46 GLN cc_start: 0.8495 (tp-100) cc_final: 0.8193 (tm-30) REVERT: t 75 ASN cc_start: 0.8948 (m-40) cc_final: 0.8729 (m-40) REVERT: t 80 GLU cc_start: 0.8104 (tt0) cc_final: 0.7713 (tt0) REVERT: t 113 TYR cc_start: 0.9367 (t80) cc_final: 0.8690 (t80) REVERT: t 161 MET cc_start: 0.8380 (ptm) cc_final: 0.7777 (ppp) REVERT: t 162 GLU cc_start: 0.8780 (pm20) cc_final: 0.8492 (pm20) REVERT: t 170 ASP cc_start: 0.9073 (m-30) cc_final: 0.8795 (m-30) REVERT: t 182 LYS cc_start: 0.8549 (mttt) cc_final: 0.7867 (mtmt) REVERT: t 201 LYS cc_start: 0.9088 (mttt) cc_final: 0.8595 (mtmm) REVERT: u 62 ASP cc_start: 0.8438 (t0) cc_final: 0.7917 (t0) REVERT: u 63 LEU cc_start: 0.9326 (tp) cc_final: 0.9023 (tt) REVERT: u 80 GLU cc_start: 0.8194 (tt0) cc_final: 0.7807 (tt0) REVERT: u 110 TRP cc_start: 0.8524 (m-10) cc_final: 0.8309 (m-10) REVERT: u 135 LYS cc_start: 0.9089 (tttt) cc_final: 0.8800 (ttmm) REVERT: u 182 LYS cc_start: 0.8742 (mttt) cc_final: 0.8291 (mtmt) REVERT: u 201 LYS cc_start: 0.9080 (mttt) cc_final: 0.8587 (mtmm) REVERT: v 62 ASP cc_start: 0.8643 (t70) cc_final: 0.8177 (t0) REVERT: v 80 GLU cc_start: 0.8154 (tt0) cc_final: 0.7877 (tt0) REVERT: v 95 ASP cc_start: 0.9524 (t0) cc_final: 0.9287 (t0) REVERT: v 110 TRP cc_start: 0.8508 (m-10) cc_final: 0.8128 (m-10) REVERT: v 161 MET cc_start: 0.8259 (ptm) cc_final: 0.7954 (ppp) REVERT: v 162 GLU cc_start: 0.8774 (pm20) cc_final: 0.8330 (pm20) REVERT: v 170 ASP cc_start: 0.9066 (m-30) cc_final: 0.8845 (m-30) REVERT: v 182 LYS cc_start: 0.8668 (mttt) cc_final: 0.8196 (mtmt) REVERT: v 201 LYS cc_start: 0.9104 (mttt) cc_final: 0.8692 (mtmm) REVERT: w 34 LYS cc_start: 0.6243 (mmtp) cc_final: 0.5922 (mttt) REVERT: w 46 GLN cc_start: 0.8499 (tp-100) cc_final: 0.8199 (tm-30) REVERT: w 75 ASN cc_start: 0.8962 (m-40) cc_final: 0.8741 (m-40) REVERT: w 80 GLU cc_start: 0.8099 (tt0) cc_final: 0.7709 (tt0) REVERT: w 113 TYR cc_start: 0.9285 (t80) cc_final: 0.8667 (t80) REVERT: w 161 MET cc_start: 0.8390 (ptm) cc_final: 0.7774 (ppp) REVERT: w 162 GLU cc_start: 0.8790 (pm20) cc_final: 0.8487 (pm20) REVERT: w 170 ASP cc_start: 0.9066 (m-30) cc_final: 0.8784 (m-30) REVERT: w 182 LYS cc_start: 0.8494 (mttt) cc_final: 0.7791 (mtmt) REVERT: w 201 LYS cc_start: 0.9092 (mttt) cc_final: 0.8599 (mtmm) REVERT: x 62 ASP cc_start: 0.8437 (t0) cc_final: 0.7914 (t0) REVERT: x 63 LEU cc_start: 0.9322 (tp) cc_final: 0.9020 (tt) REVERT: x 80 GLU cc_start: 0.8190 (tt0) cc_final: 0.7802 (tt0) REVERT: x 110 TRP cc_start: 0.8535 (m-10) cc_final: 0.8322 (m-10) REVERT: x 135 LYS cc_start: 0.9086 (tttt) cc_final: 0.8813 (ttmm) REVERT: x 170 ASP cc_start: 0.9043 (m-30) cc_final: 0.8800 (m-30) REVERT: x 182 LYS cc_start: 0.8731 (mttt) cc_final: 0.8287 (mtmt) REVERT: x 201 LYS cc_start: 0.9077 (mttt) cc_final: 0.8582 (mtmm) REVERT: y 62 ASP cc_start: 0.8646 (t70) cc_final: 0.8162 (t0) REVERT: y 80 GLU cc_start: 0.8170 (tt0) cc_final: 0.7884 (tt0) REVERT: y 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9287 (t0) REVERT: y 110 TRP cc_start: 0.8520 (m-10) cc_final: 0.8098 (m-10) REVERT: y 161 MET cc_start: 0.8255 (ptm) cc_final: 0.7961 (ppp) REVERT: y 162 GLU cc_start: 0.8782 (pm20) cc_final: 0.8324 (pm20) REVERT: y 182 LYS cc_start: 0.8688 (mttt) cc_final: 0.8158 (mtmt) REVERT: y 201 LYS cc_start: 0.9108 (mttt) cc_final: 0.8689 (mtmm) REVERT: z 46 GLN cc_start: 0.8312 (tm-30) cc_final: 0.8058 (tm-30) REVERT: z 62 ASP cc_start: 0.8483 (t0) cc_final: 0.8024 (t0) REVERT: z 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7852 (tt0) REVERT: z 84 TYR cc_start: 0.8810 (m-10) cc_final: 0.8531 (m-80) REVERT: z 110 TRP cc_start: 0.8633 (m-90) cc_final: 0.8366 (m-10) REVERT: z 161 MET cc_start: 0.8298 (ptm) cc_final: 0.7523 (ppp) REVERT: z 162 GLU cc_start: 0.8691 (pm20) cc_final: 0.8456 (pm20) REVERT: z 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.7988 (mtmt) REVERT: z 189 LYS cc_start: 0.8924 (mmtp) cc_final: 0.8572 (mmmm) REVERT: z 201 LYS cc_start: 0.9113 (mttt) cc_final: 0.8543 (mtmm) REVERT: 1 46 GLN cc_start: 0.8387 (tm-30) cc_final: 0.8162 (tm-30) REVERT: 1 62 ASP cc_start: 0.8486 (t0) cc_final: 0.7990 (t0) REVERT: 1 80 GLU cc_start: 0.8209 (tt0) cc_final: 0.7858 (tt0) REVERT: 1 84 TYR cc_start: 0.8801 (m-10) cc_final: 0.8518 (m-80) REVERT: 1 110 TRP cc_start: 0.8640 (m-90) cc_final: 0.8406 (m-10) REVERT: 1 161 MET cc_start: 0.8214 (ptm) cc_final: 0.7555 (ppp) REVERT: 1 162 GLU cc_start: 0.8712 (pm20) cc_final: 0.8466 (pm20) REVERT: 1 182 LYS cc_start: 0.8608 (mttt) cc_final: 0.7956 (mtmt) REVERT: 1 201 LYS cc_start: 0.9175 (mttt) cc_final: 0.8590 (mtmm) REVERT: 1 217 TYR cc_start: 0.9102 (m-80) cc_final: 0.8893 (m-80) REVERT: 2 46 GLN cc_start: 0.8398 (tm-30) cc_final: 0.8162 (tm-30) REVERT: 2 62 ASP cc_start: 0.8443 (t0) cc_final: 0.7984 (t0) REVERT: 2 80 GLU cc_start: 0.8194 (tt0) cc_final: 0.7840 (tt0) REVERT: 2 84 TYR cc_start: 0.8812 (m-10) cc_final: 0.8478 (m-80) REVERT: 2 110 TRP cc_start: 0.8637 (m-90) cc_final: 0.8385 (m-10) REVERT: 2 161 MET cc_start: 0.8211 (ptm) cc_final: 0.7561 (ppp) REVERT: 2 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.7949 (pm20) REVERT: 2 182 LYS cc_start: 0.8623 (mttt) cc_final: 0.7881 (ptpt) REVERT: 2 201 LYS cc_start: 0.9162 (mttt) cc_final: 0.8577 (mtmm) REVERT: 3 46 GLN cc_start: 0.8226 (tm-30) cc_final: 0.8017 (tm-30) REVERT: 3 62 ASP cc_start: 0.8643 (t70) cc_final: 0.8160 (t0) REVERT: 3 80 GLU cc_start: 0.8154 (tt0) cc_final: 0.7870 (tt0) REVERT: 3 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9285 (t0) REVERT: 3 110 TRP cc_start: 0.8520 (m-10) cc_final: 0.8093 (m-10) REVERT: 3 161 MET cc_start: 0.8256 (ptm) cc_final: 0.7950 (ppp) REVERT: 3 162 GLU cc_start: 0.8791 (pm20) cc_final: 0.8340 (pm20) REVERT: 3 182 LYS cc_start: 0.8683 (mttt) cc_final: 0.8154 (mtmt) REVERT: 3 201 LYS cc_start: 0.9119 (mttt) cc_final: 0.8711 (mtmm) REVERT: 4 62 ASP cc_start: 0.8413 (t0) cc_final: 0.7883 (t0) REVERT: 4 80 GLU cc_start: 0.8186 (tt0) cc_final: 0.7804 (tt0) REVERT: 4 135 LYS cc_start: 0.9102 (tttt) cc_final: 0.8819 (ttmm) REVERT: 4 170 ASP cc_start: 0.9052 (m-30) cc_final: 0.8808 (m-30) REVERT: 4 182 LYS cc_start: 0.8749 (mttt) cc_final: 0.8289 (mtmt) REVERT: 4 201 LYS cc_start: 0.9066 (mttt) cc_final: 0.8584 (mtmm) REVERT: 5 34 LYS cc_start: 0.6139 (mmtp) cc_final: 0.5780 (mttt) REVERT: 5 62 ASP cc_start: 0.8407 (t0) cc_final: 0.8123 (t0) REVERT: 5 65 ASN cc_start: 0.8992 (t0) cc_final: 0.8403 (t0) REVERT: 5 67 TYR cc_start: 0.9048 (m-80) cc_final: 0.8491 (m-10) REVERT: 5 80 GLU cc_start: 0.8171 (tt0) cc_final: 0.7820 (tt0) REVERT: 5 84 TYR cc_start: 0.8850 (m-80) cc_final: 0.8617 (m-80) REVERT: 5 161 MET cc_start: 0.8182 (ptm) cc_final: 0.7422 (ppp) REVERT: 5 162 GLU cc_start: 0.8678 (pm20) cc_final: 0.8233 (pm20) REVERT: 5 170 ASP cc_start: 0.9005 (m-30) cc_final: 0.8708 (m-30) REVERT: 5 182 LYS cc_start: 0.8651 (mttt) cc_final: 0.7860 (mtmt) REVERT: 5 201 LYS cc_start: 0.9083 (mttt) cc_final: 0.8488 (mtmm) REVERT: 5 202 ASN cc_start: 0.9278 (m-40) cc_final: 0.9029 (m-40) REVERT: 6 34 LYS cc_start: 0.6109 (mmtp) cc_final: 0.5748 (mttt) REVERT: 6 62 ASP cc_start: 0.8394 (t0) cc_final: 0.8109 (t0) REVERT: 6 65 ASN cc_start: 0.8992 (t0) cc_final: 0.8396 (t0) REVERT: 6 67 TYR cc_start: 0.9054 (m-80) cc_final: 0.8492 (m-10) REVERT: 6 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7811 (tt0) REVERT: 6 84 TYR cc_start: 0.8841 (m-80) cc_final: 0.8608 (m-80) REVERT: 6 161 MET cc_start: 0.8173 (ptm) cc_final: 0.7405 (ppp) REVERT: 6 162 GLU cc_start: 0.8690 (pm20) cc_final: 0.8235 (pm20) REVERT: 6 170 ASP cc_start: 0.9007 (m-30) cc_final: 0.8712 (m-30) REVERT: 6 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.7857 (mtmt) REVERT: 6 201 LYS cc_start: 0.9079 (mttt) cc_final: 0.8489 (mtmm) REVERT: 6 202 ASN cc_start: 0.9270 (m-40) cc_final: 0.9031 (m-40) REVERT: 7 34 LYS cc_start: 0.6095 (mmtp) cc_final: 0.5728 (mttt) REVERT: 7 62 ASP cc_start: 0.8395 (t0) cc_final: 0.8112 (t0) REVERT: 7 65 ASN cc_start: 0.9009 (t0) cc_final: 0.8404 (t0) REVERT: 7 67 TYR cc_start: 0.9041 (m-80) cc_final: 0.8479 (m-10) REVERT: 7 80 GLU cc_start: 0.8178 (tt0) cc_final: 0.7811 (tt0) REVERT: 7 84 TYR cc_start: 0.8862 (m-80) cc_final: 0.8615 (m-80) REVERT: 7 161 MET cc_start: 0.8199 (ptm) cc_final: 0.7402 (ppp) REVERT: 7 162 GLU cc_start: 0.8697 (pm20) cc_final: 0.8250 (pm20) REVERT: 7 170 ASP cc_start: 0.9020 (m-30) cc_final: 0.8718 (m-30) REVERT: 7 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.7837 (mtmt) REVERT: 7 201 LYS cc_start: 0.9078 (mttt) cc_final: 0.8480 (mtmm) REVERT: 7 202 ASN cc_start: 0.9279 (m-40) cc_final: 0.9037 (m-40) REVERT: 8 34 LYS cc_start: 0.6246 (mmtp) cc_final: 0.5927 (mttt) REVERT: 8 46 GLN cc_start: 0.8495 (tp-100) cc_final: 0.8192 (tm-30) REVERT: 8 72 ASP cc_start: 0.9109 (t0) cc_final: 0.8822 (t0) REVERT: 8 75 ASN cc_start: 0.8927 (m-40) cc_final: 0.8715 (m-40) REVERT: 8 80 GLU cc_start: 0.8107 (tt0) cc_final: 0.7712 (tt0) REVERT: 8 113 TYR cc_start: 0.9363 (t80) cc_final: 0.8689 (t80) REVERT: 8 161 MET cc_start: 0.8380 (ptm) cc_final: 0.7767 (ppp) REVERT: 8 162 GLU cc_start: 0.8785 (pm20) cc_final: 0.8495 (pm20) REVERT: 8 170 ASP cc_start: 0.9068 (m-30) cc_final: 0.8790 (m-30) REVERT: 8 182 LYS cc_start: 0.8535 (mttt) cc_final: 0.7855 (mtmt) REVERT: 8 201 LYS cc_start: 0.9083 (mttt) cc_final: 0.8587 (mtmm) outliers start: 506 outliers final: 389 residues processed: 3431 average time/residue: 0.8460 time to fit residues: 5103.5800 Evaluate side-chains 3428 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 389 poor density : 3039 time to evaluate : 8.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 61 CYS Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 160 ASN Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 186 TYR Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 61 CYS Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 41 GLN Chi-restraints excluded: chain F residue 61 CYS Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 140 THR Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 44 THR Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 140 THR Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain H residue 140 THR Chi-restraints excluded: chain H residue 186 TYR Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 160 ASN Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 45 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 44 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain O residue 211 ILE Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 44 THR Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 140 THR Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 160 ASN Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 160 ASN Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain T residue 205 ASP Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 160 ASN Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 44 THR Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain V residue 185 ILE Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain W residue 140 THR Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 44 THR Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 44 THR Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 45 LEU Chi-restraints excluded: chain Z residue 61 CYS Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 140 THR Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain Z residue 211 ILE Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 61 CYS Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 61 CYS Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 140 THR Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 61 CYS Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 61 CYS Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 41 GLN Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 61 CYS Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 140 THR Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 61 CYS Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 140 THR Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 45 LEU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 44 THR Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 142 LYS Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain h residue 211 ILE Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 44 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain j residue 140 THR Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 44 THR Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain k residue 140 THR Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 45 LEU Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain l residue 211 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 44 THR Chi-restraints excluded: chain m residue 45 LEU Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 61 CYS Chi-restraints excluded: chain n residue 108 VAL Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 44 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 61 CYS Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 211 ILE Chi-restraints excluded: chain p residue 36 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 45 LEU Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 160 ASN Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 160 ASN Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 211 ILE Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 44 THR Chi-restraints excluded: chain t residue 45 LEU Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain u residue 44 THR Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 44 THR Chi-restraints excluded: chain v residue 61 CYS Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 140 THR Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain w residue 211 ILE Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 61 CYS Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 140 THR Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 211 ILE Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 160 ASN Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 160 ASN Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 61 CYS Chi-restraints excluded: chain 3 residue 108 VAL Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 4 residue 185 ILE Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 44 THR Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 5 residue 140 THR Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 44 THR Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 140 THR Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 44 THR Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 186 TYR Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 44 THR Chi-restraints excluded: chain 8 residue 45 LEU Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 205 ASP Chi-restraints excluded: chain 8 residue 211 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1175 optimal weight: 9.9990 chunk 137 optimal weight: 9.9990 chunk 694 optimal weight: 9.9990 chunk 890 optimal weight: 10.0000 chunk 689 optimal weight: 7.9990 chunk 1026 optimal weight: 10.0000 chunk 680 optimal weight: 10.0000 chunk 1214 optimal weight: 9.9990 chunk 760 optimal weight: 30.0000 chunk 740 optimal weight: 4.9990 chunk 560 optimal weight: 6.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 41 GLN ** A 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 202 ASN C 41 GLN ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 91 HIS D 77 HIS ** D 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 GLN ** F 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 77 HIS ** H 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 41 GLN ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 91 HIS ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 202 ASN K 41 GLN ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 91 HIS ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 202 ASN ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 77 HIS ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 77 HIS ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 41 GLN ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 91 HIS R 41 GLN ** R 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 202 ASN ** R 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 41 GLN ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 202 ASN T 41 GLN ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 91 HIS ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 202 ASN ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 91 HIS V 202 ASN W 77 HIS ** W 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 75 ASN Y 77 HIS ** Y 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 41 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 GLN ** b 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 41 GLN ** c 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** d 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 GLN ** e 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 41 GLN ** f 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 41 GLN ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 91 HIS ** h 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 77 HIS ** i 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 77 HIS ** j 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 77 HIS ** k 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** m 41 GLN ** m 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 91 HIS n 41 GLN ** n 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 202 ASN ** o 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 41 GLN ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 91 HIS p 202 ASN ** q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 202 ASN ** q 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 41 GLN ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 202 ASN s 41 GLN ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 202 ASN ** t 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 202 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 41 GLN ** u 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 91 HIS v 41 GLN ** v 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** x 41 GLN ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 41 GLN ** y 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 202 ASN ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 202 ASN ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 202 ASN 3 41 GLN ** 3 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 41 GLN ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 91 HIS 5 75 ASN ** 5 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 75 ASN 6 77 HIS ** 6 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 75 ASN 7 77 HIS ** 7 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8324 moved from start: 0.3677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.050 114120 Z= 0.469 Angle : 0.692 7.256 157320 Z= 0.381 Chirality : 0.042 0.151 17160 Planarity : 0.004 0.030 18360 Dihedral : 18.590 89.085 20520 Min Nonbonded Distance : 2.040 Molprobity Statistics. All-atom Clashscore : 15.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.11 % Favored : 95.89 % Rotamer: Outliers : 6.93 % Allowed : 19.47 % Favored : 73.60 % 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: -2.17 (0.06), residues: 12660 helix: -2.74 (0.12), residues: 1080 sheet: -1.04 (0.06), residues: 5520 loop : -1.46 (0.07), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP U 110 HIS 0.012 0.003 HIS x 91 PHE 0.020 0.003 PHE F 187 TYR 0.018 0.002 TYR x 67 ARG 0.006 0.001 ARG g 183 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3753 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 719 poor density : 3034 time to evaluate : 8.528 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: A 80 GLU cc_start: 0.8252 (tt0) cc_final: 0.7868 (tt0) REVERT: A 95 ASP cc_start: 0.9455 (t0) cc_final: 0.9230 (t0) REVERT: A 161 MET cc_start: 0.8323 (ptm) cc_final: 0.7964 (ppp) REVERT: A 182 LYS cc_start: 0.8644 (mttt) cc_final: 0.8096 (mtmt) REVERT: A 189 LYS cc_start: 0.8841 (mmtp) cc_final: 0.8151 (mtpp) REVERT: A 201 LYS cc_start: 0.9139 (mttt) cc_final: 0.8686 (mtmp) REVERT: B 46 GLN cc_start: 0.8481 (tm-30) cc_final: 0.8188 (tm-30) REVERT: B 62 ASP cc_start: 0.8554 (t0) cc_final: 0.8084 (t0) REVERT: B 80 GLU cc_start: 0.8252 (tt0) cc_final: 0.7912 (tt0) REVERT: B 84 TYR cc_start: 0.8923 (m-10) cc_final: 0.8693 (m-80) REVERT: B 161 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7640 (ppp) REVERT: B 182 LYS cc_start: 0.8599 (mttt) cc_final: 0.8080 (mtmt) REVERT: B 201 LYS cc_start: 0.9219 (mttt) cc_final: 0.8673 (mtmm) REVERT: C 62 ASP cc_start: 0.8608 (t0) cc_final: 0.8053 (t70) REVERT: C 63 LEU cc_start: 0.9308 (tp) cc_final: 0.8999 (tt) REVERT: C 80 GLU cc_start: 0.8231 (tt0) cc_final: 0.7850 (tt0) REVERT: C 135 LYS cc_start: 0.9061 (tttt) cc_final: 0.8815 (ttmm) REVERT: C 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8839 (m-30) REVERT: C 182 LYS cc_start: 0.8655 (mttt) cc_final: 0.8280 (mtmt) REVERT: C 201 LYS cc_start: 0.9106 (mttt) cc_final: 0.8649 (mtmm) REVERT: D 34 LYS cc_start: 0.6371 (mmtp) cc_final: 0.6060 (mttt) REVERT: D 62 ASP cc_start: 0.8566 (t0) cc_final: 0.8295 (t0) REVERT: D 65 ASN cc_start: 0.9083 (t0) cc_final: 0.8486 (t0) REVERT: D 67 TYR cc_start: 0.9291 (m-80) cc_final: 0.8625 (m-10) REVERT: D 80 GLU cc_start: 0.8257 (tt0) cc_final: 0.7895 (tt0) REVERT: D 161 MET cc_start: 0.8326 (ptm) cc_final: 0.7391 (ppp) REVERT: D 162 GLU cc_start: 0.8667 (pm20) cc_final: 0.7775 (pm20) REVERT: D 170 ASP cc_start: 0.9050 (m-30) cc_final: 0.8766 (m-30) REVERT: D 182 LYS cc_start: 0.8589 (mttt) cc_final: 0.7702 (ptpt) REVERT: D 201 LYS cc_start: 0.9162 (mttt) cc_final: 0.8547 (mtmm) REVERT: D 202 ASN cc_start: 0.9235 (m-40) cc_final: 0.8963 (m-40) REVERT: E 34 LYS cc_start: 0.6308 (mmtp) cc_final: 0.6005 (mttt) REVERT: E 46 GLN cc_start: 0.8893 (tp-100) cc_final: 0.8227 (tp-100) REVERT: E 67 TYR cc_start: 0.9442 (m-10) cc_final: 0.9216 (m-10) REVERT: E 80 GLU cc_start: 0.8140 (tt0) cc_final: 0.7761 (tt0) REVERT: E 113 TYR cc_start: 0.9370 (t80) cc_final: 0.8876 (t80) REVERT: E 161 MET cc_start: 0.8422 (ptm) cc_final: 0.7688 (ppp) REVERT: E 162 GLU cc_start: 0.8763 (pm20) cc_final: 0.8399 (pm20) REVERT: E 170 ASP cc_start: 0.9086 (m-30) cc_final: 0.8801 (m-30) REVERT: E 182 LYS cc_start: 0.8534 (mttt) cc_final: 0.7953 (mtmt) REVERT: E 186 TYR cc_start: 0.9260 (OUTLIER) cc_final: 0.8880 (t80) REVERT: E 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8661 (mtmm) REVERT: F 80 GLU cc_start: 0.8227 (tt0) cc_final: 0.7866 (tt0) REVERT: F 95 ASP cc_start: 0.9451 (t0) cc_final: 0.9225 (t0) REVERT: F 161 MET cc_start: 0.8313 (ptm) cc_final: 0.7964 (ppp) REVERT: F 182 LYS cc_start: 0.8649 (mttt) cc_final: 0.8102 (mtmt) REVERT: F 189 LYS cc_start: 0.8829 (mmtp) cc_final: 0.8166 (mtpp) REVERT: F 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8701 (mtmp) REVERT: G 34 LYS cc_start: 0.6310 (mmtp) cc_final: 0.6044 (mttt) REVERT: G 46 GLN cc_start: 0.8880 (tp-100) cc_final: 0.8205 (tp-100) REVERT: G 67 TYR cc_start: 0.9422 (m-10) cc_final: 0.9176 (m-10) REVERT: G 73 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8859 (tm-30) REVERT: G 80 GLU cc_start: 0.8148 (tt0) cc_final: 0.7759 (tt0) REVERT: G 113 TYR cc_start: 0.9346 (t80) cc_final: 0.8864 (t80) REVERT: G 161 MET cc_start: 0.8419 (ptm) cc_final: 0.7685 (ppp) REVERT: G 162 GLU cc_start: 0.8764 (pm20) cc_final: 0.8402 (pm20) REVERT: G 170 ASP cc_start: 0.9093 (m-30) cc_final: 0.8802 (m-30) REVERT: G 182 LYS cc_start: 0.8534 (mttt) cc_final: 0.7951 (mtmt) REVERT: G 186 TYR cc_start: 0.9259 (OUTLIER) cc_final: 0.8871 (t80) REVERT: G 201 LYS cc_start: 0.9140 (mttt) cc_final: 0.8644 (mtmm) REVERT: H 34 LYS cc_start: 0.6373 (mmtp) cc_final: 0.6061 (mttt) REVERT: H 62 ASP cc_start: 0.8564 (t0) cc_final: 0.8294 (t0) REVERT: H 65 ASN cc_start: 0.9043 (t0) cc_final: 0.8461 (t0) REVERT: H 67 TYR cc_start: 0.9290 (m-80) cc_final: 0.8677 (m-10) REVERT: H 80 GLU cc_start: 0.8246 (tt0) cc_final: 0.7942 (tt0) REVERT: H 161 MET cc_start: 0.8327 (ptm) cc_final: 0.7394 (ppp) REVERT: H 162 GLU cc_start: 0.8667 (pm20) cc_final: 0.7772 (pm20) REVERT: H 170 ASP cc_start: 0.9047 (m-30) cc_final: 0.8763 (m-30) REVERT: H 182 LYS cc_start: 0.8578 (mttt) cc_final: 0.7692 (ptpt) REVERT: H 201 LYS cc_start: 0.9161 (mttt) cc_final: 0.8544 (mtmm) REVERT: H 202 ASN cc_start: 0.9223 (m-40) cc_final: 0.8933 (m-40) REVERT: I 62 ASP cc_start: 0.8583 (t0) cc_final: 0.8020 (t70) REVERT: I 63 LEU cc_start: 0.9354 (tp) cc_final: 0.9044 (tt) REVERT: I 80 GLU cc_start: 0.8232 (tt0) cc_final: 0.7862 (tt0) REVERT: I 135 LYS cc_start: 0.9061 (tttt) cc_final: 0.8819 (ttmm) REVERT: I 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8841 (m-30) REVERT: I 182 LYS cc_start: 0.8596 (mttt) cc_final: 0.8227 (mtmt) REVERT: I 201 LYS cc_start: 0.9119 (mttt) cc_final: 0.8665 (mtmm) REVERT: J 46 GLN cc_start: 0.8493 (tm-30) cc_final: 0.8197 (tm-30) REVERT: J 62 ASP cc_start: 0.8598 (t0) cc_final: 0.8144 (t0) REVERT: J 80 GLU cc_start: 0.8265 (tt0) cc_final: 0.7913 (tt0) REVERT: J 84 TYR cc_start: 0.8924 (m-10) cc_final: 0.8708 (m-80) REVERT: J 161 MET cc_start: 0.8365 (OUTLIER) cc_final: 0.7637 (ppp) REVERT: J 182 LYS cc_start: 0.8603 (mttt) cc_final: 0.8084 (mtmt) REVERT: J 201 LYS cc_start: 0.9215 (mttt) cc_final: 0.8685 (mtmm) REVERT: K 62 ASP cc_start: 0.8615 (t0) cc_final: 0.8064 (t70) REVERT: K 63 LEU cc_start: 0.9304 (tp) cc_final: 0.9000 (tt) REVERT: K 80 GLU cc_start: 0.8221 (tt0) cc_final: 0.7857 (tt0) REVERT: K 135 LYS cc_start: 0.9068 (tttt) cc_final: 0.8815 (ttmm) REVERT: K 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8841 (m-30) REVERT: K 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.8267 (mtmt) REVERT: K 201 LYS cc_start: 0.9111 (mttt) cc_final: 0.8660 (mtmm) REVERT: L 46 GLN cc_start: 0.8494 (tm-30) cc_final: 0.8191 (tm-30) REVERT: L 62 ASP cc_start: 0.8553 (t0) cc_final: 0.8089 (t0) REVERT: L 80 GLU cc_start: 0.8281 (tt0) cc_final: 0.7920 (tt0) REVERT: L 84 TYR cc_start: 0.8916 (m-10) cc_final: 0.8681 (m-80) REVERT: L 161 MET cc_start: 0.8437 (OUTLIER) cc_final: 0.7668 (ppp) REVERT: L 170 ASP cc_start: 0.9071 (m-30) cc_final: 0.8794 (m-30) REVERT: L 182 LYS cc_start: 0.8590 (mttt) cc_final: 0.8082 (mtmt) REVERT: L 201 LYS cc_start: 0.9203 (mttt) cc_final: 0.8672 (mtmm) REVERT: M 34 LYS cc_start: 0.6321 (mmtp) cc_final: 0.6018 (mttt) REVERT: M 46 GLN cc_start: 0.8886 (tp-100) cc_final: 0.8209 (tp-100) REVERT: M 67 TYR cc_start: 0.9421 (m-10) cc_final: 0.9174 (m-10) REVERT: M 80 GLU cc_start: 0.8142 (tt0) cc_final: 0.7762 (tt0) REVERT: M 113 TYR cc_start: 0.9360 (t80) cc_final: 0.8880 (t80) REVERT: M 161 MET cc_start: 0.8425 (ptm) cc_final: 0.7676 (ppp) REVERT: M 162 GLU cc_start: 0.8771 (pm20) cc_final: 0.8404 (pm20) REVERT: M 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8797 (m-30) REVERT: M 182 LYS cc_start: 0.8525 (mttt) cc_final: 0.7943 (mtmt) REVERT: M 186 TYR cc_start: 0.9260 (OUTLIER) cc_final: 0.8873 (t80) REVERT: M 201 LYS cc_start: 0.9143 (mttt) cc_final: 0.8653 (mtmm) REVERT: N 34 LYS cc_start: 0.6379 (mmtp) cc_final: 0.6072 (mttt) REVERT: N 62 ASP cc_start: 0.8566 (t0) cc_final: 0.8300 (t0) REVERT: N 65 ASN cc_start: 0.9063 (t0) cc_final: 0.8517 (t0) REVERT: N 67 TYR cc_start: 0.9294 (m-80) cc_final: 0.8700 (m-10) REVERT: N 80 GLU cc_start: 0.8257 (tt0) cc_final: 0.7884 (tt0) REVERT: N 85 LYS cc_start: 0.8954 (mttt) cc_final: 0.8611 (mttm) REVERT: N 161 MET cc_start: 0.8326 (ptm) cc_final: 0.7399 (ppp) REVERT: N 162 GLU cc_start: 0.8664 (pm20) cc_final: 0.7775 (pm20) REVERT: N 170 ASP cc_start: 0.9044 (m-30) cc_final: 0.8759 (m-30) REVERT: N 182 LYS cc_start: 0.8583 (mttt) cc_final: 0.7695 (ptpt) REVERT: N 201 LYS cc_start: 0.9173 (mttt) cc_final: 0.8552 (mtmm) REVERT: N 202 ASN cc_start: 0.9221 (m-40) cc_final: 0.8936 (m-40) REVERT: O 34 LYS cc_start: 0.6315 (mmtp) cc_final: 0.6051 (mttt) REVERT: O 46 GLN cc_start: 0.8900 (tp-100) cc_final: 0.8233 (tp-100) REVERT: O 67 TYR cc_start: 0.9432 (m-10) cc_final: 0.9190 (m-10) REVERT: O 75 ASN cc_start: 0.9135 (m-40) cc_final: 0.8845 (m-40) REVERT: O 80 GLU cc_start: 0.8138 (tt0) cc_final: 0.7758 (tt0) REVERT: O 113 TYR cc_start: 0.9367 (t80) cc_final: 0.8881 (t80) REVERT: O 161 MET cc_start: 0.8432 (ptm) cc_final: 0.7677 (ppp) REVERT: O 162 GLU cc_start: 0.8771 (pm20) cc_final: 0.8396 (pm20) REVERT: O 170 ASP cc_start: 0.9086 (m-30) cc_final: 0.8792 (m-30) REVERT: O 182 LYS cc_start: 0.8511 (mttt) cc_final: 0.7931 (mtmt) REVERT: O 186 TYR cc_start: 0.9262 (OUTLIER) cc_final: 0.8874 (t80) REVERT: O 201 LYS cc_start: 0.9153 (mttt) cc_final: 0.8666 (mtmm) REVERT: P 34 LYS cc_start: 0.6385 (mmtp) cc_final: 0.6038 (mttt) REVERT: P 62 ASP cc_start: 0.8565 (t0) cc_final: 0.8297 (t0) REVERT: P 65 ASN cc_start: 0.9038 (t0) cc_final: 0.8469 (t0) REVERT: P 67 TYR cc_start: 0.9292 (m-80) cc_final: 0.8695 (m-10) REVERT: P 80 GLU cc_start: 0.8264 (tt0) cc_final: 0.7906 (tt0) REVERT: P 85 LYS cc_start: 0.8956 (mttt) cc_final: 0.8622 (mttm) REVERT: P 161 MET cc_start: 0.8324 (ptm) cc_final: 0.7393 (ppp) REVERT: P 162 GLU cc_start: 0.8670 (pm20) cc_final: 0.7772 (pm20) REVERT: P 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8760 (m-30) REVERT: P 182 LYS cc_start: 0.8577 (mttt) cc_final: 0.7691 (ptpt) REVERT: P 201 LYS cc_start: 0.9165 (mttt) cc_final: 0.8550 (mtmm) REVERT: P 202 ASN cc_start: 0.9236 (m-40) cc_final: 0.8948 (m-40) REVERT: Q 62 ASP cc_start: 0.8577 (t0) cc_final: 0.8013 (t70) REVERT: Q 63 LEU cc_start: 0.9355 (tp) cc_final: 0.9044 (tt) REVERT: Q 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7862 (tt0) REVERT: Q 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8819 (ttmm) REVERT: Q 170 ASP cc_start: 0.9088 (m-30) cc_final: 0.8843 (m-30) REVERT: Q 182 LYS cc_start: 0.8600 (mttt) cc_final: 0.8236 (mtmt) REVERT: Q 201 LYS cc_start: 0.9122 (mttt) cc_final: 0.8674 (mtmm) REVERT: R 46 GLN cc_start: 0.8495 (tm-30) cc_final: 0.8195 (tm-30) REVERT: R 62 ASP cc_start: 0.8563 (t0) cc_final: 0.8096 (t0) REVERT: R 80 GLU cc_start: 0.8272 (tt0) cc_final: 0.7919 (tt0) REVERT: R 84 TYR cc_start: 0.8919 (m-10) cc_final: 0.8686 (m-80) REVERT: R 161 MET cc_start: 0.8366 (OUTLIER) cc_final: 0.7641 (ppp) REVERT: R 182 LYS cc_start: 0.8609 (mttt) cc_final: 0.8083 (mtmt) REVERT: R 201 LYS cc_start: 0.9211 (mttt) cc_final: 0.8788 (mtmm) REVERT: S 46 GLN cc_start: 0.8526 (tm-30) cc_final: 0.8236 (tm-30) REVERT: S 62 ASP cc_start: 0.8592 (t0) cc_final: 0.8135 (t0) REVERT: S 80 GLU cc_start: 0.8269 (tt0) cc_final: 0.7913 (tt0) REVERT: S 84 TYR cc_start: 0.8926 (m-10) cc_final: 0.8696 (m-80) REVERT: S 161 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7630 (ppp) REVERT: S 182 LYS cc_start: 0.8594 (mttt) cc_final: 0.8073 (mtmt) REVERT: S 201 LYS cc_start: 0.9200 (mttt) cc_final: 0.8672 (mtmm) REVERT: T 62 ASP cc_start: 0.8587 (t0) cc_final: 0.7855 (t70) REVERT: T 63 LEU cc_start: 0.9389 (tp) cc_final: 0.9038 (tt) REVERT: T 80 GLU cc_start: 0.8239 (tt0) cc_final: 0.7856 (tt0) REVERT: T 135 LYS cc_start: 0.9056 (tttt) cc_final: 0.8820 (ttmm) REVERT: T 182 LYS cc_start: 0.8666 (mttt) cc_final: 0.8290 (mtmt) REVERT: T 201 LYS cc_start: 0.9101 (mttt) cc_final: 0.8666 (mtmm) REVERT: U 46 GLN cc_start: 0.8488 (tm-30) cc_final: 0.8190 (tm-30) REVERT: U 62 ASP cc_start: 0.8599 (t0) cc_final: 0.8142 (t0) REVERT: U 80 GLU cc_start: 0.8273 (tt0) cc_final: 0.7916 (tt0) REVERT: U 84 TYR cc_start: 0.8916 (m-10) cc_final: 0.8689 (m-80) REVERT: U 161 MET cc_start: 0.8363 (OUTLIER) cc_final: 0.7638 (ppp) REVERT: U 170 ASP cc_start: 0.9070 (m-30) cc_final: 0.8802 (m-30) REVERT: U 182 LYS cc_start: 0.8633 (mttt) cc_final: 0.8118 (mtmt) REVERT: U 201 LYS cc_start: 0.9209 (mttt) cc_final: 0.8683 (mtmm) REVERT: V 62 ASP cc_start: 0.8607 (t0) cc_final: 0.8048 (t70) REVERT: V 63 LEU cc_start: 0.9319 (tp) cc_final: 0.9011 (tt) REVERT: V 80 GLU cc_start: 0.8261 (tt0) cc_final: 0.7890 (tt0) REVERT: V 135 LYS cc_start: 0.9064 (tttt) cc_final: 0.8814 (ttmm) REVERT: V 182 LYS cc_start: 0.8655 (mttt) cc_final: 0.8270 (mtmt) REVERT: V 201 LYS cc_start: 0.9117 (mttt) cc_final: 0.8663 (mtmm) REVERT: W 34 LYS cc_start: 0.6371 (mmtp) cc_final: 0.6064 (mttt) REVERT: W 62 ASP cc_start: 0.8566 (t0) cc_final: 0.8299 (t0) REVERT: W 65 ASN cc_start: 0.9047 (t0) cc_final: 0.8468 (t0) REVERT: W 67 TYR cc_start: 0.9290 (m-80) cc_final: 0.8693 (m-10) REVERT: W 80 GLU cc_start: 0.8268 (tt0) cc_final: 0.7889 (tt0) REVERT: W 85 LYS cc_start: 0.8959 (mttt) cc_final: 0.8625 (mttm) REVERT: W 161 MET cc_start: 0.8328 (ptm) cc_final: 0.7396 (ppp) REVERT: W 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.7776 (pm20) REVERT: W 170 ASP cc_start: 0.9043 (m-30) cc_final: 0.8758 (m-30) REVERT: W 182 LYS cc_start: 0.8589 (mttt) cc_final: 0.7703 (ptpt) REVERT: W 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8547 (mtmm) REVERT: W 202 ASN cc_start: 0.9235 (m-40) cc_final: 0.8950 (m-40) REVERT: X 34 LYS cc_start: 0.6324 (mmtp) cc_final: 0.6019 (mttt) REVERT: X 46 GLN cc_start: 0.8905 (tp-100) cc_final: 0.8233 (tp-100) REVERT: X 67 TYR cc_start: 0.9453 (m-10) cc_final: 0.9231 (m-10) REVERT: X 72 ASP cc_start: 0.9080 (t0) cc_final: 0.8871 (t0) REVERT: X 75 ASN cc_start: 0.9120 (m-40) cc_final: 0.8828 (m-40) REVERT: X 80 GLU cc_start: 0.8144 (tt0) cc_final: 0.7764 (tt0) REVERT: X 113 TYR cc_start: 0.9364 (t80) cc_final: 0.8877 (t80) REVERT: X 161 MET cc_start: 0.8430 (ptm) cc_final: 0.7681 (ppp) REVERT: X 162 GLU cc_start: 0.8769 (pm20) cc_final: 0.8398 (pm20) REVERT: X 170 ASP cc_start: 0.9088 (m-30) cc_final: 0.8792 (m-30) REVERT: X 182 LYS cc_start: 0.8529 (mttt) cc_final: 0.7943 (mtmt) REVERT: X 186 TYR cc_start: 0.9259 (OUTLIER) cc_final: 0.8887 (t80) REVERT: X 189 LYS cc_start: 0.9006 (mmtp) cc_final: 0.7850 (mtpp) REVERT: X 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8658 (mtmm) REVERT: Y 34 LYS cc_start: 0.6395 (mmtp) cc_final: 0.5999 (mttt) REVERT: Y 62 ASP cc_start: 0.8562 (t0) cc_final: 0.8293 (t0) REVERT: Y 65 ASN cc_start: 0.9061 (t0) cc_final: 0.8461 (t0) REVERT: Y 67 TYR cc_start: 0.9250 (m-80) cc_final: 0.8585 (m-10) REVERT: Y 80 GLU cc_start: 0.8253 (tt0) cc_final: 0.7896 (tt0) REVERT: Y 85 LYS cc_start: 0.8956 (mttt) cc_final: 0.8625 (mttm) REVERT: Y 161 MET cc_start: 0.8317 (ptm) cc_final: 0.7411 (ppp) REVERT: Y 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.7768 (pm20) REVERT: Y 170 ASP cc_start: 0.9038 (m-30) cc_final: 0.8751 (m-30) REVERT: Y 182 LYS cc_start: 0.8581 (mttt) cc_final: 0.7694 (ptpt) REVERT: Y 201 LYS cc_start: 0.9169 (mttt) cc_final: 0.8549 (mtmm) REVERT: Y 202 ASN cc_start: 0.9231 (m-40) cc_final: 0.8941 (m-40) REVERT: Z 34 LYS cc_start: 0.6316 (mmtp) cc_final: 0.6053 (mttt) REVERT: Z 67 TYR cc_start: 0.9452 (m-10) cc_final: 0.9215 (m-10) REVERT: Z 80 GLU cc_start: 0.8139 (tt0) cc_final: 0.7759 (tt0) REVERT: Z 113 TYR cc_start: 0.9368 (t80) cc_final: 0.8881 (t80) REVERT: Z 161 MET cc_start: 0.8423 (ptm) cc_final: 0.7677 (ppp) REVERT: Z 162 GLU cc_start: 0.8763 (pm20) cc_final: 0.8391 (pm20) REVERT: Z 170 ASP cc_start: 0.9079 (m-30) cc_final: 0.8793 (m-30) REVERT: Z 182 LYS cc_start: 0.8518 (mttt) cc_final: 0.7937 (mtmt) REVERT: Z 186 TYR cc_start: 0.9279 (OUTLIER) cc_final: 0.8899 (t80) REVERT: Z 201 LYS cc_start: 0.9153 (mttt) cc_final: 0.8666 (mtmm) REVERT: a 80 GLU cc_start: 0.8252 (tt0) cc_final: 0.7873 (tt0) REVERT: a 95 ASP cc_start: 0.9462 (t0) cc_final: 0.9231 (t0) REVERT: a 161 MET cc_start: 0.8326 (ptm) cc_final: 0.7956 (ppp) REVERT: a 182 LYS cc_start: 0.8632 (mttt) cc_final: 0.8087 (mtmt) REVERT: a 189 LYS cc_start: 0.8823 (mmtp) cc_final: 0.8152 (mtpp) REVERT: a 201 LYS cc_start: 0.9181 (mttt) cc_final: 0.8696 (mtmp) REVERT: b 80 GLU cc_start: 0.8234 (tt0) cc_final: 0.7860 (tt0) REVERT: b 95 ASP cc_start: 0.9460 (t0) cc_final: 0.9231 (t0) REVERT: b 161 MET cc_start: 0.8333 (ptm) cc_final: 0.7955 (ppp) REVERT: b 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.8078 (mtmt) REVERT: b 189 LYS cc_start: 0.8897 (mmtp) cc_final: 0.8256 (mtpp) REVERT: b 201 LYS cc_start: 0.9136 (mttt) cc_final: 0.8690 (mtmp) REVERT: c 80 GLU cc_start: 0.8230 (tt0) cc_final: 0.7853 (tt0) REVERT: c 95 ASP cc_start: 0.9459 (t0) cc_final: 0.9230 (t0) REVERT: c 161 MET cc_start: 0.8317 (ptm) cc_final: 0.7956 (ppp) REVERT: c 182 LYS cc_start: 0.8643 (mttt) cc_final: 0.8096 (mtmt) REVERT: c 189 LYS cc_start: 0.8861 (mmtp) cc_final: 0.8211 (mtpp) REVERT: c 201 LYS cc_start: 0.9175 (mttt) cc_final: 0.8708 (mtmp) REVERT: d 80 GLU cc_start: 0.8234 (tt0) cc_final: 0.7841 (tt0) REVERT: d 95 ASP cc_start: 0.9459 (t0) cc_final: 0.9226 (t0) REVERT: d 161 MET cc_start: 0.8338 (ptm) cc_final: 0.7948 (ppp) REVERT: d 162 GLU cc_start: 0.8788 (pm20) cc_final: 0.8462 (pm20) REVERT: d 182 LYS cc_start: 0.8626 (mttt) cc_final: 0.8124 (mtmt) REVERT: d 201 LYS cc_start: 0.9175 (mttt) cc_final: 0.8702 (mtmp) REVERT: e 80 GLU cc_start: 0.8246 (tt0) cc_final: 0.7864 (tt0) REVERT: e 95 ASP cc_start: 0.9464 (t0) cc_final: 0.9231 (t0) REVERT: e 161 MET cc_start: 0.8319 (ptm) cc_final: 0.7950 (ppp) REVERT: e 182 LYS cc_start: 0.8637 (mttt) cc_final: 0.8092 (mtmt) REVERT: e 201 LYS cc_start: 0.9181 (mttt) cc_final: 0.8706 (mtmp) REVERT: f 80 GLU cc_start: 0.8248 (tt0) cc_final: 0.7844 (tt0) REVERT: f 95 ASP cc_start: 0.9463 (t0) cc_final: 0.9232 (t0) REVERT: f 161 MET cc_start: 0.8317 (ptm) cc_final: 0.7960 (ppp) REVERT: f 182 LYS cc_start: 0.8644 (mttt) cc_final: 0.8100 (mtmt) REVERT: f 201 LYS cc_start: 0.9188 (mttt) cc_final: 0.8704 (mtmp) REVERT: g 62 ASP cc_start: 0.8597 (t0) cc_final: 0.8039 (t70) REVERT: g 63 LEU cc_start: 0.9321 (tp) cc_final: 0.9016 (tt) REVERT: g 80 GLU cc_start: 0.8231 (tt0) cc_final: 0.7855 (tt0) REVERT: g 135 LYS cc_start: 0.9061 (tttt) cc_final: 0.8812 (ttmm) REVERT: g 170 ASP cc_start: 0.9094 (m-30) cc_final: 0.8839 (m-30) REVERT: g 182 LYS cc_start: 0.8646 (mttt) cc_final: 0.8270 (mtmt) REVERT: g 201 LYS cc_start: 0.9120 (mttt) cc_final: 0.8660 (mtmm) REVERT: h 34 LYS cc_start: 0.6295 (mmtp) cc_final: 0.6003 (mttt) REVERT: h 46 GLN cc_start: 0.8891 (tp-100) cc_final: 0.8217 (tp-100) REVERT: h 67 TYR cc_start: 0.9441 (m-10) cc_final: 0.9215 (m-10) REVERT: h 80 GLU cc_start: 0.8136 (tt0) cc_final: 0.7756 (tt0) REVERT: h 161 MET cc_start: 0.8428 (ptm) cc_final: 0.7701 (ppp) REVERT: h 162 GLU cc_start: 0.8753 (pm20) cc_final: 0.8395 (pm20) REVERT: h 170 ASP cc_start: 0.9091 (m-30) cc_final: 0.8799 (m-30) REVERT: h 182 LYS cc_start: 0.8499 (mttt) cc_final: 0.7882 (mtmt) REVERT: h 186 TYR cc_start: 0.9260 (OUTLIER) cc_final: 0.8874 (t80) REVERT: h 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8661 (mtmm) REVERT: i 34 LYS cc_start: 0.6396 (mmtp) cc_final: 0.6089 (mttt) REVERT: i 62 ASP cc_start: 0.8563 (t0) cc_final: 0.8297 (t0) REVERT: i 65 ASN cc_start: 0.9032 (t0) cc_final: 0.8504 (t0) REVERT: i 67 TYR cc_start: 0.9289 (m-80) cc_final: 0.8685 (m-10) REVERT: i 80 GLU cc_start: 0.8257 (tt0) cc_final: 0.7883 (tt0) REVERT: i 85 LYS cc_start: 0.8961 (mttt) cc_final: 0.8615 (mttm) REVERT: i 161 MET cc_start: 0.8320 (ptm) cc_final: 0.7408 (ppp) REVERT: i 162 GLU cc_start: 0.8657 (pm20) cc_final: 0.7764 (pm20) REVERT: i 170 ASP cc_start: 0.9042 (m-30) cc_final: 0.8762 (m-30) REVERT: i 182 LYS cc_start: 0.8606 (mttt) cc_final: 0.7720 (ptpt) REVERT: i 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8544 (mtmm) REVERT: i 202 ASN cc_start: 0.9236 (m-40) cc_final: 0.8951 (m-40) REVERT: j 34 LYS cc_start: 0.6409 (mmtp) cc_final: 0.6007 (mttt) REVERT: j 62 ASP cc_start: 0.8573 (t0) cc_final: 0.8305 (t0) REVERT: j 65 ASN cc_start: 0.9033 (t0) cc_final: 0.8503 (t0) REVERT: j 67 TYR cc_start: 0.9289 (m-80) cc_final: 0.8674 (m-10) REVERT: j 80 GLU cc_start: 0.8250 (tt0) cc_final: 0.7940 (tt0) REVERT: j 161 MET cc_start: 0.8312 (ptm) cc_final: 0.7428 (ppp) REVERT: j 162 GLU cc_start: 0.8658 (pm20) cc_final: 0.7766 (pm20) REVERT: j 170 ASP cc_start: 0.9041 (m-30) cc_final: 0.8758 (m-30) REVERT: j 182 LYS cc_start: 0.8603 (mttt) cc_final: 0.7714 (ptpt) REVERT: j 201 LYS cc_start: 0.9173 (mttt) cc_final: 0.8561 (mtmm) REVERT: j 202 ASN cc_start: 0.9229 (m-40) cc_final: 0.8942 (m-40) REVERT: k 34 LYS cc_start: 0.6376 (mmtp) cc_final: 0.6071 (mttt) REVERT: k 62 ASP cc_start: 0.8572 (t0) cc_final: 0.8305 (t0) REVERT: k 65 ASN cc_start: 0.9032 (t0) cc_final: 0.8487 (t0) REVERT: k 67 TYR cc_start: 0.9291 (m-80) cc_final: 0.8686 (m-10) REVERT: k 80 GLU cc_start: 0.8260 (tt0) cc_final: 0.7898 (tt0) REVERT: k 85 LYS cc_start: 0.8974 (mttt) cc_final: 0.8639 (mttm) REVERT: k 161 MET cc_start: 0.8326 (ptm) cc_final: 0.7393 (ppp) REVERT: k 162 GLU cc_start: 0.8672 (pm20) cc_final: 0.7764 (pm20) REVERT: k 170 ASP cc_start: 0.9047 (m-30) cc_final: 0.8765 (m-30) REVERT: k 182 LYS cc_start: 0.8585 (mttt) cc_final: 0.7701 (ptpt) REVERT: k 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8553 (mtmm) REVERT: k 202 ASN cc_start: 0.9201 (m-40) cc_final: 0.8911 (m-40) REVERT: l 34 LYS cc_start: 0.6332 (mmtp) cc_final: 0.6063 (mttt) REVERT: l 46 GLN cc_start: 0.8920 (tp-100) cc_final: 0.8543 (tm-30) REVERT: l 67 TYR cc_start: 0.9450 (m-10) cc_final: 0.9216 (m-10) REVERT: l 80 GLU cc_start: 0.8142 (tt0) cc_final: 0.7756 (tt0) REVERT: l 113 TYR cc_start: 0.9351 (t80) cc_final: 0.8874 (t80) REVERT: l 161 MET cc_start: 0.8429 (ptm) cc_final: 0.7686 (ppp) REVERT: l 162 GLU cc_start: 0.8762 (pm20) cc_final: 0.8394 (pm20) REVERT: l 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8793 (m-30) REVERT: l 182 LYS cc_start: 0.8519 (mttt) cc_final: 0.7939 (mtmt) REVERT: l 186 TYR cc_start: 0.9277 (OUTLIER) cc_final: 0.8898 (t80) REVERT: l 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8656 (mtmm) REVERT: m 62 ASP cc_start: 0.8574 (t0) cc_final: 0.8016 (t70) REVERT: m 63 LEU cc_start: 0.9301 (tp) cc_final: 0.8984 (tt) REVERT: m 80 GLU cc_start: 0.8224 (tt0) cc_final: 0.7849 (tt0) REVERT: m 135 LYS cc_start: 0.9060 (tttt) cc_final: 0.8826 (ttmm) REVERT: m 182 LYS cc_start: 0.8664 (mttt) cc_final: 0.8286 (mtmt) REVERT: m 201 LYS cc_start: 0.9111 (mttt) cc_final: 0.8658 (mtmm) REVERT: n 80 GLU cc_start: 0.8218 (tt0) cc_final: 0.7860 (tt0) REVERT: n 95 ASP cc_start: 0.9466 (t0) cc_final: 0.9237 (t0) REVERT: n 161 MET cc_start: 0.8314 (ptm) cc_final: 0.7959 (ppp) REVERT: n 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.8093 (mtmt) REVERT: n 189 LYS cc_start: 0.8823 (mmtp) cc_final: 0.8154 (mtpp) REVERT: n 201 LYS cc_start: 0.9132 (mttt) cc_final: 0.8691 (mtmp) REVERT: o 34 LYS cc_start: 0.6316 (mmtp) cc_final: 0.6012 (mttt) REVERT: o 46 GLN cc_start: 0.8900 (tp-100) cc_final: 0.8226 (tp-100) REVERT: o 67 TYR cc_start: 0.9442 (m-10) cc_final: 0.9216 (m-10) REVERT: o 80 GLU cc_start: 0.8136 (tt0) cc_final: 0.7757 (tt0) REVERT: o 113 TYR cc_start: 0.9375 (t80) cc_final: 0.8882 (t80) REVERT: o 161 MET cc_start: 0.8422 (ptm) cc_final: 0.7683 (ppp) REVERT: o 162 GLU cc_start: 0.8766 (pm20) cc_final: 0.8394 (pm20) REVERT: o 170 ASP cc_start: 0.9078 (m-30) cc_final: 0.8788 (m-30) REVERT: o 182 LYS cc_start: 0.8523 (mttt) cc_final: 0.7940 (mtmt) REVERT: o 186 TYR cc_start: 0.9267 (OUTLIER) cc_final: 0.8901 (t80) REVERT: o 189 LYS cc_start: 0.9017 (mmtp) cc_final: 0.7863 (mtpp) REVERT: o 201 LYS cc_start: 0.9149 (mttt) cc_final: 0.8663 (mtmm) REVERT: p 62 ASP cc_start: 0.8597 (t0) cc_final: 0.8037 (t70) REVERT: p 63 LEU cc_start: 0.9318 (tp) cc_final: 0.9009 (tt) REVERT: p 80 GLU cc_start: 0.8258 (tt0) cc_final: 0.7882 (tt0) REVERT: p 135 LYS cc_start: 0.9062 (tttt) cc_final: 0.8818 (ttmm) REVERT: p 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8840 (m-30) REVERT: p 182 LYS cc_start: 0.8657 (mttt) cc_final: 0.8284 (mtmt) REVERT: p 201 LYS cc_start: 0.9123 (mttt) cc_final: 0.8666 (mtmm) REVERT: q 46 GLN cc_start: 0.8492 (tm-30) cc_final: 0.8197 (tm-30) REVERT: q 62 ASP cc_start: 0.8560 (t0) cc_final: 0.8090 (t0) REVERT: q 80 GLU cc_start: 0.8271 (tt0) cc_final: 0.7919 (tt0) REVERT: q 84 TYR cc_start: 0.8926 (m-10) cc_final: 0.8699 (m-80) REVERT: q 161 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.7638 (ppp) REVERT: q 182 LYS cc_start: 0.8620 (mttt) cc_final: 0.8093 (mtmt) REVERT: q 201 LYS cc_start: 0.9216 (mttt) cc_final: 0.8763 (mtmm) REVERT: r 46 GLN cc_start: 0.8492 (tm-30) cc_final: 0.8198 (tm-30) REVERT: r 62 ASP cc_start: 0.8593 (t0) cc_final: 0.8136 (t0) REVERT: r 80 GLU cc_start: 0.8271 (tt0) cc_final: 0.7914 (tt0) REVERT: r 84 TYR cc_start: 0.8921 (m-10) cc_final: 0.8701 (m-80) REVERT: r 161 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7646 (ppp) REVERT: r 182 LYS cc_start: 0.8617 (mttt) cc_final: 0.8094 (mtmt) REVERT: r 201 LYS cc_start: 0.9203 (mttt) cc_final: 0.8674 (mtmm) REVERT: s 46 GLN cc_start: 0.8526 (tm-30) cc_final: 0.8234 (tm-30) REVERT: s 62 ASP cc_start: 0.8555 (t0) cc_final: 0.8095 (t0) REVERT: s 80 GLU cc_start: 0.8269 (tt0) cc_final: 0.7920 (tt0) REVERT: s 84 TYR cc_start: 0.8920 (m-10) cc_final: 0.8696 (m-80) REVERT: s 161 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.7634 (ppp) REVERT: s 170 ASP cc_start: 0.9068 (m-30) cc_final: 0.8800 (m-30) REVERT: s 182 LYS cc_start: 0.8628 (mttt) cc_final: 0.8112 (mtmt) REVERT: s 201 LYS cc_start: 0.9206 (mttt) cc_final: 0.8680 (mtmm) REVERT: t 34 LYS cc_start: 0.6336 (mmtp) cc_final: 0.6068 (mttt) REVERT: t 46 GLN cc_start: 0.8900 (tp-100) cc_final: 0.8232 (tp-100) REVERT: t 67 TYR cc_start: 0.9443 (m-10) cc_final: 0.9216 (m-10) REVERT: t 80 GLU cc_start: 0.8146 (tt0) cc_final: 0.7763 (tt0) REVERT: t 113 TYR cc_start: 0.9361 (t80) cc_final: 0.8878 (t80) REVERT: t 161 MET cc_start: 0.8426 (ptm) cc_final: 0.7688 (ppp) REVERT: t 162 GLU cc_start: 0.8767 (pm20) cc_final: 0.8397 (pm20) REVERT: t 170 ASP cc_start: 0.9090 (m-30) cc_final: 0.8796 (m-30) REVERT: t 182 LYS cc_start: 0.8530 (mttt) cc_final: 0.7948 (mtmt) REVERT: t 186 TYR cc_start: 0.9263 (OUTLIER) cc_final: 0.8877 (t80) REVERT: t 201 LYS cc_start: 0.9146 (mttt) cc_final: 0.8657 (mtmm) REVERT: u 62 ASP cc_start: 0.8571 (t0) cc_final: 0.8008 (t70) REVERT: u 63 LEU cc_start: 0.9355 (tp) cc_final: 0.9044 (tt) REVERT: u 80 GLU cc_start: 0.8223 (tt0) cc_final: 0.7859 (tt0) REVERT: u 135 LYS cc_start: 0.9064 (tttt) cc_final: 0.8810 (ttmm) REVERT: u 182 LYS cc_start: 0.8666 (mttt) cc_final: 0.8286 (mtmt) REVERT: u 201 LYS cc_start: 0.9123 (mttt) cc_final: 0.8673 (mtmm) REVERT: v 80 GLU cc_start: 0.8214 (tt0) cc_final: 0.7858 (tt0) REVERT: v 95 ASP cc_start: 0.9465 (t0) cc_final: 0.9233 (t0) REVERT: v 161 MET cc_start: 0.8326 (ptm) cc_final: 0.7939 (ppp) REVERT: v 162 GLU cc_start: 0.8792 (pm20) cc_final: 0.8473 (pm20) REVERT: v 170 ASP cc_start: 0.9056 (m-30) cc_final: 0.8786 (m-30) REVERT: v 182 LYS cc_start: 0.8622 (mttt) cc_final: 0.8136 (mtmt) REVERT: v 189 LYS cc_start: 0.8830 (mmtp) cc_final: 0.8173 (mtpp) REVERT: v 201 LYS cc_start: 0.9174 (mttt) cc_final: 0.8709 (mtmp) REVERT: w 34 LYS cc_start: 0.6319 (mmtp) cc_final: 0.6015 (mttt) REVERT: w 46 GLN cc_start: 0.8903 (tp-100) cc_final: 0.8237 (tp-100) REVERT: w 67 TYR cc_start: 0.9442 (m-10) cc_final: 0.9215 (m-10) REVERT: w 80 GLU cc_start: 0.8140 (tt0) cc_final: 0.7759 (tt0) REVERT: w 161 MET cc_start: 0.8432 (ptm) cc_final: 0.7684 (ppp) REVERT: w 162 GLU cc_start: 0.8759 (pm20) cc_final: 0.8395 (pm20) REVERT: w 170 ASP cc_start: 0.9086 (m-30) cc_final: 0.8788 (m-30) REVERT: w 182 LYS cc_start: 0.8508 (mttt) cc_final: 0.7924 (mtmt) REVERT: w 186 TYR cc_start: 0.9261 (OUTLIER) cc_final: 0.8876 (t80) REVERT: w 201 LYS cc_start: 0.9149 (mttt) cc_final: 0.8660 (mtmm) REVERT: x 62 ASP cc_start: 0.8555 (t0) cc_final: 0.7985 (t70) REVERT: x 63 LEU cc_start: 0.9350 (tp) cc_final: 0.9039 (tt) REVERT: x 80 GLU cc_start: 0.8224 (tt0) cc_final: 0.7856 (tt0) REVERT: x 135 LYS cc_start: 0.9058 (tttt) cc_final: 0.8822 (ttmm) REVERT: x 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8844 (m-30) REVERT: x 182 LYS cc_start: 0.8664 (mttt) cc_final: 0.8290 (mtmt) REVERT: x 201 LYS cc_start: 0.9118 (mttt) cc_final: 0.8667 (mtmm) REVERT: y 80 GLU cc_start: 0.8228 (tt0) cc_final: 0.7862 (tt0) REVERT: y 95 ASP cc_start: 0.9463 (t0) cc_final: 0.9230 (t0) REVERT: y 161 MET cc_start: 0.8320 (ptm) cc_final: 0.7959 (ppp) REVERT: y 182 LYS cc_start: 0.8641 (mttt) cc_final: 0.8096 (mtmt) REVERT: y 189 LYS cc_start: 0.8831 (mmtp) cc_final: 0.8177 (mtpp) REVERT: y 201 LYS cc_start: 0.9180 (mttt) cc_final: 0.8705 (mtmp) REVERT: z 46 GLN cc_start: 0.8441 (tm-30) cc_final: 0.8123 (tm-30) REVERT: z 62 ASP cc_start: 0.8596 (t0) cc_final: 0.8110 (t0) REVERT: z 80 GLU cc_start: 0.8267 (tt0) cc_final: 0.7915 (tt0) REVERT: z 84 TYR cc_start: 0.8925 (m-10) cc_final: 0.8700 (m-80) REVERT: z 161 MET cc_start: 0.8432 (OUTLIER) cc_final: 0.7663 (ppp) REVERT: z 182 LYS cc_start: 0.8621 (mttt) cc_final: 0.8092 (mtmt) REVERT: z 201 LYS cc_start: 0.9206 (mttt) cc_final: 0.8647 (mtmm) REVERT: 1 46 GLN cc_start: 0.8483 (tm-30) cc_final: 0.8186 (tm-30) REVERT: 1 62 ASP cc_start: 0.8566 (t0) cc_final: 0.8100 (t0) REVERT: 1 80 GLU cc_start: 0.8263 (tt0) cc_final: 0.7910 (tt0) REVERT: 1 84 TYR cc_start: 0.8919 (m-10) cc_final: 0.8694 (m-80) REVERT: 1 161 MET cc_start: 0.8372 (OUTLIER) cc_final: 0.7638 (ppp) REVERT: 1 182 LYS cc_start: 0.8589 (mttt) cc_final: 0.8069 (mtmt) REVERT: 1 201 LYS cc_start: 0.9213 (mttt) cc_final: 0.8691 (mtmm) REVERT: 2 46 GLN cc_start: 0.8527 (tm-30) cc_final: 0.8228 (tm-30) REVERT: 2 62 ASP cc_start: 0.8611 (t0) cc_final: 0.8160 (t0) REVERT: 2 80 GLU cc_start: 0.8273 (tt0) cc_final: 0.7913 (tt0) REVERT: 2 84 TYR cc_start: 0.8915 (m-10) cc_final: 0.8696 (m-80) REVERT: 2 161 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.7634 (ppp) REVERT: 2 182 LYS cc_start: 0.8622 (mttt) cc_final: 0.8094 (mtmt) REVERT: 2 201 LYS cc_start: 0.9195 (mttt) cc_final: 0.8666 (mtmm) REVERT: 3 46 GLN cc_start: 0.8289 (tm-30) cc_final: 0.8075 (tm-30) REVERT: 3 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7837 (tt0) REVERT: 3 95 ASP cc_start: 0.9457 (t0) cc_final: 0.9224 (t0) REVERT: 3 161 MET cc_start: 0.8325 (ptm) cc_final: 0.7943 (ppp) REVERT: 3 182 LYS cc_start: 0.8637 (mttt) cc_final: 0.8090 (mtmt) REVERT: 3 189 LYS cc_start: 0.8834 (mmtp) cc_final: 0.8159 (mtpp) REVERT: 3 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8705 (mtmp) REVERT: 4 62 ASP cc_start: 0.8575 (t0) cc_final: 0.8015 (t70) REVERT: 4 63 LEU cc_start: 0.9306 (tp) cc_final: 0.8996 (tt) REVERT: 4 80 GLU cc_start: 0.8237 (tt0) cc_final: 0.7856 (tt0) REVERT: 4 135 LYS cc_start: 0.9069 (tttt) cc_final: 0.8829 (ttmm) REVERT: 4 170 ASP cc_start: 0.9093 (m-30) cc_final: 0.8848 (m-30) REVERT: 4 182 LYS cc_start: 0.8667 (mttt) cc_final: 0.8292 (mtmt) REVERT: 4 201 LYS cc_start: 0.9110 (mttt) cc_final: 0.8658 (mtmm) REVERT: 5 34 LYS cc_start: 0.6389 (mmtp) cc_final: 0.5999 (mttt) REVERT: 5 62 ASP cc_start: 0.8576 (t0) cc_final: 0.8307 (t0) REVERT: 5 65 ASN cc_start: 0.9079 (t0) cc_final: 0.8470 (t0) REVERT: 5 67 TYR cc_start: 0.9242 (m-80) cc_final: 0.8573 (m-10) REVERT: 5 80 GLU cc_start: 0.8257 (tt0) cc_final: 0.7896 (tt0) REVERT: 5 85 LYS cc_start: 0.8961 (mttt) cc_final: 0.8626 (mttm) REVERT: 5 161 MET cc_start: 0.8315 (ptm) cc_final: 0.7405 (ppp) REVERT: 5 162 GLU cc_start: 0.8655 (pm20) cc_final: 0.7765 (pm20) REVERT: 5 170 ASP cc_start: 0.9042 (m-30) cc_final: 0.8756 (m-30) REVERT: 5 182 LYS cc_start: 0.8598 (mttt) cc_final: 0.7710 (ptpt) REVERT: 5 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8551 (mtmm) REVERT: 5 202 ASN cc_start: 0.9206 (m-40) cc_final: 0.8910 (m-40) REVERT: 6 34 LYS cc_start: 0.6373 (mmtp) cc_final: 0.6067 (mttt) REVERT: 6 62 ASP cc_start: 0.8562 (t0) cc_final: 0.8293 (t0) REVERT: 6 65 ASN cc_start: 0.9065 (t0) cc_final: 0.8465 (t0) REVERT: 6 67 TYR cc_start: 0.9249 (m-80) cc_final: 0.8583 (m-10) REVERT: 6 80 GLU cc_start: 0.8250 (tt0) cc_final: 0.7949 (tt0) REVERT: 6 85 LYS cc_start: 0.8971 (mttt) cc_final: 0.8640 (mttm) REVERT: 6 161 MET cc_start: 0.8309 (ptm) cc_final: 0.7391 (ppp) REVERT: 6 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.7766 (pm20) REVERT: 6 170 ASP cc_start: 0.9044 (m-30) cc_final: 0.8760 (m-30) REVERT: 6 182 LYS cc_start: 0.8596 (mttt) cc_final: 0.7709 (ptpt) REVERT: 6 201 LYS cc_start: 0.9168 (mttt) cc_final: 0.8594 (mtmm) REVERT: 7 34 LYS cc_start: 0.6371 (mmtp) cc_final: 0.6062 (mttt) REVERT: 7 62 ASP cc_start: 0.8558 (t0) cc_final: 0.8289 (t0) REVERT: 7 65 ASN cc_start: 0.9080 (t0) cc_final: 0.8473 (t0) REVERT: 7 67 TYR cc_start: 0.9244 (m-80) cc_final: 0.8577 (m-10) REVERT: 7 80 GLU cc_start: 0.8262 (tt0) cc_final: 0.7885 (tt0) REVERT: 7 85 LYS cc_start: 0.8959 (mttt) cc_final: 0.8614 (mttm) REVERT: 7 161 MET cc_start: 0.8325 (ptm) cc_final: 0.7386 (ppp) REVERT: 7 162 GLU cc_start: 0.8671 (pm20) cc_final: 0.7775 (pm20) REVERT: 7 170 ASP cc_start: 0.9051 (m-30) cc_final: 0.8764 (m-30) REVERT: 7 182 LYS cc_start: 0.8575 (mttt) cc_final: 0.7690 (ptpt) REVERT: 7 201 LYS cc_start: 0.9170 (mttt) cc_final: 0.8548 (mtmm) REVERT: 7 202 ASN cc_start: 0.9239 (m-40) cc_final: 0.8953 (m-40) REVERT: 8 34 LYS cc_start: 0.6314 (mmtp) cc_final: 0.6010 (mttt) REVERT: 8 46 GLN cc_start: 0.8888 (tp-100) cc_final: 0.8208 (tp-100) REVERT: 8 67 TYR cc_start: 0.9448 (m-10) cc_final: 0.9226 (m-10) REVERT: 8 75 ASN cc_start: 0.9107 (m-40) cc_final: 0.8818 (m-40) REVERT: 8 80 GLU cc_start: 0.8147 (tt0) cc_final: 0.7763 (tt0) REVERT: 8 113 TYR cc_start: 0.9349 (t80) cc_final: 0.8870 (t80) REVERT: 8 161 MET cc_start: 0.8425 (ptm) cc_final: 0.7680 (ppp) REVERT: 8 162 GLU cc_start: 0.8770 (pm20) cc_final: 0.8400 (pm20) REVERT: 8 170 ASP cc_start: 0.9085 (m-30) cc_final: 0.8793 (m-30) REVERT: 8 182 LYS cc_start: 0.8521 (mttt) cc_final: 0.7940 (mtmt) REVERT: 8 186 TYR cc_start: 0.9259 (OUTLIER) cc_final: 0.8868 (t80) REVERT: 8 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8652 (mtmm) outliers start: 719 outliers final: 510 residues processed: 3390 average time/residue: 0.8986 time to fit residues: 5363.8791 Evaluate side-chains 3487 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 534 poor density : 2953 time to evaluate : 8.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 41 GLN Chi-restraints excluded: chain A residue 44 THR Chi-restraints excluded: chain A residue 61 CYS Chi-restraints excluded: chain A residue 64 ILE Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 45 LEU Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 160 ASN Chi-restraints excluded: chain B residue 161 MET Chi-restraints excluded: chain B residue 186 TYR Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 186 TYR Chi-restraints excluded: chain C residue 205 ASP Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 158 LEU Chi-restraints excluded: chain D residue 167 ILE Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 61 CYS Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 111 LEU Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 186 TYR Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 61 CYS Chi-restraints excluded: chain F residue 64 ILE Chi-restraints excluded: chain F residue 108 VAL Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 140 THR Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 44 THR Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 108 VAL Chi-restraints excluded: chain G residue 140 THR Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 186 TYR Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain H residue 140 THR Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 86 ILE Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 186 TYR Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 45 LEU Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 160 ASN Chi-restraints excluded: chain J residue 161 MET Chi-restraints excluded: chain J residue 186 TYR Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 86 ILE Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 142 LYS Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain K residue 185 ILE Chi-restraints excluded: chain K residue 186 TYR Chi-restraints excluded: chain K residue 205 ASP Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 45 LEU Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 160 ASN Chi-restraints excluded: chain L residue 161 MET Chi-restraints excluded: chain L residue 186 TYR Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 186 TYR Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 44 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain N residue 158 LEU Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 108 VAL Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 186 TYR Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain O residue 211 ILE Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 44 THR Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 140 THR Chi-restraints excluded: chain P residue 158 LEU Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 86 ILE Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 142 LYS Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 186 TYR Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 45 LEU Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 160 ASN Chi-restraints excluded: chain R residue 161 MET Chi-restraints excluded: chain R residue 186 TYR Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 45 LEU Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 160 ASN Chi-restraints excluded: chain S residue 161 MET Chi-restraints excluded: chain S residue 186 TYR Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 86 ILE Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 185 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain T residue 205 ASP Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 45 LEU Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 160 ASN Chi-restraints excluded: chain U residue 161 MET Chi-restraints excluded: chain U residue 186 TYR Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 44 THR Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 86 ILE Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain V residue 185 ILE Chi-restraints excluded: chain V residue 186 TYR Chi-restraints excluded: chain V residue 205 ASP Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain W residue 140 THR Chi-restraints excluded: chain W residue 158 LEU Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 44 THR Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 108 VAL Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 186 TYR Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 44 THR Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 44 THR Chi-restraints excluded: chain Z residue 61 CYS Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 108 VAL Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 140 THR Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 186 TYR Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain Z residue 211 ILE Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 41 GLN Chi-restraints excluded: chain a residue 44 THR Chi-restraints excluded: chain a residue 61 CYS Chi-restraints excluded: chain a residue 64 ILE Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 41 GLN Chi-restraints excluded: chain b residue 44 THR Chi-restraints excluded: chain b residue 61 CYS Chi-restraints excluded: chain b residue 64 ILE Chi-restraints excluded: chain b residue 108 VAL Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 140 THR Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 41 GLN Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 61 CYS Chi-restraints excluded: chain c residue 108 VAL Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 61 CYS Chi-restraints excluded: chain d residue 64 ILE Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 41 GLN Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 61 CYS Chi-restraints excluded: chain e residue 64 ILE Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 140 THR Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 41 GLN Chi-restraints excluded: chain f residue 44 THR Chi-restraints excluded: chain f residue 61 CYS Chi-restraints excluded: chain f residue 108 VAL Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 140 THR Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 45 LEU Chi-restraints excluded: chain g residue 86 ILE Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 186 TYR Chi-restraints excluded: chain g residue 205 ASP Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 44 THR Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 142 LYS Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 186 TYR Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain h residue 211 ILE Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 44 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain j residue 140 THR Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 44 THR Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain k residue 140 THR Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 44 THR Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 108 VAL Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 186 TYR Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain l residue 211 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 44 THR Chi-restraints excluded: chain m residue 45 LEU Chi-restraints excluded: chain m residue 86 ILE Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 142 LYS Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain m residue 186 TYR Chi-restraints excluded: chain m residue 205 ASP Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 41 GLN Chi-restraints excluded: chain n residue 44 THR Chi-restraints excluded: chain n residue 61 CYS Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 108 VAL Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 44 THR Chi-restraints excluded: chain o residue 61 CYS Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 108 VAL Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 186 TYR Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 211 ILE Chi-restraints excluded: chain p residue 36 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 45 LEU Chi-restraints excluded: chain p residue 86 ILE Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 142 LYS Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 186 TYR Chi-restraints excluded: chain p residue 205 ASP Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 45 LEU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 160 ASN Chi-restraints excluded: chain q residue 161 MET Chi-restraints excluded: chain q residue 186 TYR Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 45 LEU Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 160 ASN Chi-restraints excluded: chain r residue 161 MET Chi-restraints excluded: chain r residue 186 TYR Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 45 LEU Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 160 ASN Chi-restraints excluded: chain s residue 161 MET Chi-restraints excluded: chain s residue 186 TYR Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 44 THR Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 108 VAL Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 186 TYR Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 44 THR Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 86 ILE Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 142 LYS Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 186 TYR Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 41 GLN Chi-restraints excluded: chain v residue 44 THR Chi-restraints excluded: chain v residue 61 CYS Chi-restraints excluded: chain v residue 64 ILE Chi-restraints excluded: chain v residue 108 VAL Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 140 THR Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 108 VAL Chi-restraints excluded: chain w residue 111 LEU Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 186 TYR Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain w residue 211 ILE Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 86 ILE Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 142 LYS Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 41 GLN Chi-restraints excluded: chain y residue 44 THR Chi-restraints excluded: chain y residue 61 CYS Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 140 THR Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 45 LEU Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 140 THR Chi-restraints excluded: chain z residue 160 ASN Chi-restraints excluded: chain z residue 161 MET Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 1 residue 45 LEU Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 160 ASN Chi-restraints excluded: chain 1 residue 161 MET Chi-restraints excluded: chain 1 residue 186 TYR Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 45 LEU Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 160 ASN Chi-restraints excluded: chain 2 residue 161 MET Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 41 GLN Chi-restraints excluded: chain 3 residue 44 THR Chi-restraints excluded: chain 3 residue 61 CYS Chi-restraints excluded: chain 3 residue 64 ILE Chi-restraints excluded: chain 3 residue 108 VAL Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 86 ILE Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 4 residue 185 ILE Chi-restraints excluded: chain 4 residue 186 TYR Chi-restraints excluded: chain 4 residue 205 ASP Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 44 THR Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 5 residue 140 THR Chi-restraints excluded: chain 5 residue 158 LEU Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 44 THR Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 140 THR Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 44 THR Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 158 LEU Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 44 THR Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 108 VAL Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 186 TYR Chi-restraints excluded: chain 8 residue 205 ASP Chi-restraints excluded: chain 8 residue 211 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 751 optimal weight: 9.9990 chunk 484 optimal weight: 5.9990 chunk 725 optimal weight: 4.9990 chunk 365 optimal weight: 3.9990 chunk 238 optimal weight: 30.0000 chunk 235 optimal weight: 9.9990 chunk 772 optimal weight: 8.9990 chunk 827 optimal weight: 0.8980 chunk 600 optimal weight: 1.9990 chunk 113 optimal weight: 8.9990 chunk 954 optimal weight: 8.9990 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 41 GLN ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 75 ASN E 202 ASN ** F 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 75 ASN ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 202 ASN N 75 ASN O 202 ASN P 75 ASN ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 75 ASN X 202 ASN ** Y 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 202 ASN a 41 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 GLN c 41 GLN ** c 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** e 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 41 GLN ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 75 ASN ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 75 ASN k 75 ASN n 41 GLN ** n 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 202 ASN ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 75 ASN ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 202 ASN ** v 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 202 ASN y 41 GLN ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 41 GLN ** 3 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8254 moved from start: 0.3896 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 114120 Z= 0.248 Angle : 0.600 7.144 157320 Z= 0.328 Chirality : 0.041 0.147 17160 Planarity : 0.003 0.034 18360 Dihedral : 18.267 88.324 20520 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 12.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 5.56 % Allowed : 21.45 % Favored : 72.99 % 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: -2.05 (0.07), residues: 12660 helix: -2.81 (0.11), residues: 1080 sheet: -1.06 (0.06), residues: 5340 loop : -1.24 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 4 110 HIS 0.006 0.002 HIS V 91 PHE 0.010 0.001 PHE x 190 TYR 0.017 0.001 TYR K 113 ARG 0.004 0.000 ARG x 183 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3663 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 577 poor density : 3086 time to evaluate : 8.454 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: A 62 ASP cc_start: 0.8528 (t70) cc_final: 0.8153 (t0) REVERT: A 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7826 (tt0) REVERT: A 95 ASP cc_start: 0.9514 (t0) cc_final: 0.9299 (t0) REVERT: A 110 TRP cc_start: 0.8641 (m-10) cc_final: 0.8170 (m-10) REVERT: A 161 MET cc_start: 0.8276 (ptm) cc_final: 0.7942 (ppp) REVERT: A 182 LYS cc_start: 0.8612 (mttt) cc_final: 0.8151 (mtmt) REVERT: A 189 LYS cc_start: 0.8894 (mmtp) cc_final: 0.8185 (mttp) REVERT: A 201 LYS cc_start: 0.9121 (mttt) cc_final: 0.8690 (mtmm) REVERT: B 46 GLN cc_start: 0.8483 (tm-30) cc_final: 0.8246 (tm-30) REVERT: B 62 ASP cc_start: 0.8442 (t0) cc_final: 0.7951 (t0) REVERT: B 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7844 (tt0) REVERT: B 84 TYR cc_start: 0.8804 (m-10) cc_final: 0.8499 (m-80) REVERT: B 161 MET cc_start: 0.8260 (OUTLIER) cc_final: 0.7587 (ppp) REVERT: B 162 GLU cc_start: 0.8643 (pm20) cc_final: 0.7882 (pm20) REVERT: B 182 LYS cc_start: 0.8582 (mttt) cc_final: 0.7881 (ptpt) REVERT: B 201 LYS cc_start: 0.9208 (mttt) cc_final: 0.8750 (mtmm) REVERT: C 62 ASP cc_start: 0.8592 (t0) cc_final: 0.8061 (t0) REVERT: C 63 LEU cc_start: 0.9298 (tp) cc_final: 0.9005 (tt) REVERT: C 73 GLU cc_start: 0.9013 (tm-30) cc_final: 0.8800 (tm-30) REVERT: C 80 GLU cc_start: 0.8197 (tt0) cc_final: 0.7799 (tt0) REVERT: C 135 LYS cc_start: 0.9077 (tttt) cc_final: 0.8809 (ttmm) REVERT: C 170 ASP cc_start: 0.9050 (m-30) cc_final: 0.8813 (m-30) REVERT: C 182 LYS cc_start: 0.8717 (mttt) cc_final: 0.8285 (mtmt) REVERT: C 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8652 (mtmm) REVERT: D 34 LYS cc_start: 0.6058 (mmtp) cc_final: 0.5691 (mttt) REVERT: D 62 ASP cc_start: 0.8438 (t0) cc_final: 0.8105 (t0) REVERT: D 65 ASN cc_start: 0.9079 (t0) cc_final: 0.8491 (t0) REVERT: D 67 TYR cc_start: 0.9008 (m-80) cc_final: 0.8428 (m-10) REVERT: D 80 GLU cc_start: 0.8200 (tt0) cc_final: 0.7841 (tt0) REVERT: D 161 MET cc_start: 0.8254 (ptm) cc_final: 0.7430 (ppp) REVERT: D 162 GLU cc_start: 0.8682 (pm20) cc_final: 0.8179 (pm20) REVERT: D 170 ASP cc_start: 0.8997 (m-30) cc_final: 0.8709 (m-30) REVERT: D 182 LYS cc_start: 0.8601 (mttt) cc_final: 0.7820 (mtmt) REVERT: D 189 LYS cc_start: 0.8839 (mmtp) cc_final: 0.8418 (mttm) REVERT: D 201 LYS cc_start: 0.9107 (mttt) cc_final: 0.8502 (mtmm) REVERT: D 202 ASN cc_start: 0.9177 (m-40) cc_final: 0.8835 (m-40) REVERT: E 34 LYS cc_start: 0.6190 (mmtp) cc_final: 0.5907 (mttt) REVERT: E 46 GLN cc_start: 0.8785 (tp-100) cc_final: 0.8382 (tm-30) REVERT: E 80 GLU cc_start: 0.8096 (tt0) cc_final: 0.7708 (tt0) REVERT: E 161 MET cc_start: 0.8363 (ptm) cc_final: 0.7711 (ppp) REVERT: E 162 GLU cc_start: 0.8784 (pm20) cc_final: 0.8472 (pm20) REVERT: E 170 ASP cc_start: 0.9063 (m-30) cc_final: 0.8801 (m-30) REVERT: E 182 LYS cc_start: 0.8509 (mttt) cc_final: 0.7856 (mtmt) REVERT: E 186 TYR cc_start: 0.9143 (OUTLIER) cc_final: 0.8812 (t80) REVERT: E 201 LYS cc_start: 0.9155 (mttt) cc_final: 0.8653 (mtmm) REVERT: F 62 ASP cc_start: 0.8563 (t70) cc_final: 0.8153 (t0) REVERT: F 80 GLU cc_start: 0.8169 (tt0) cc_final: 0.7820 (tt0) REVERT: F 95 ASP cc_start: 0.9509 (t0) cc_final: 0.9292 (t0) REVERT: F 110 TRP cc_start: 0.8624 (m-10) cc_final: 0.8243 (m-10) REVERT: F 161 MET cc_start: 0.8271 (ptm) cc_final: 0.7937 (ppp) REVERT: F 182 LYS cc_start: 0.8615 (mttt) cc_final: 0.8155 (mtmt) REVERT: F 201 LYS cc_start: 0.9113 (mttt) cc_final: 0.8685 (mtmp) REVERT: G 34 LYS cc_start: 0.6185 (mmtp) cc_final: 0.5903 (mttt) REVERT: G 46 GLN cc_start: 0.8776 (tp-100) cc_final: 0.8367 (tm-30) REVERT: G 80 GLU cc_start: 0.8100 (tt0) cc_final: 0.7704 (tt0) REVERT: G 161 MET cc_start: 0.8367 (ptm) cc_final: 0.7714 (ppp) REVERT: G 162 GLU cc_start: 0.8789 (pm20) cc_final: 0.8478 (pm20) REVERT: G 170 ASP cc_start: 0.9081 (m-30) cc_final: 0.8819 (m-30) REVERT: G 182 LYS cc_start: 0.8527 (mttt) cc_final: 0.7876 (mtmt) REVERT: G 186 TYR cc_start: 0.9163 (OUTLIER) cc_final: 0.8831 (t80) REVERT: G 201 LYS cc_start: 0.9130 (mttt) cc_final: 0.8627 (mtmm) REVERT: H 34 LYS cc_start: 0.6060 (mmtp) cc_final: 0.5691 (mttt) REVERT: H 62 ASP cc_start: 0.8436 (t0) cc_final: 0.8103 (t0) REVERT: H 65 ASN cc_start: 0.9058 (t0) cc_final: 0.8504 (t0) REVERT: H 67 TYR cc_start: 0.9035 (m-80) cc_final: 0.8500 (m-10) REVERT: H 80 GLU cc_start: 0.8134 (tt0) cc_final: 0.7782 (tt0) REVERT: H 161 MET cc_start: 0.8257 (ptm) cc_final: 0.7435 (ppp) REVERT: H 162 GLU cc_start: 0.8697 (pm20) cc_final: 0.8199 (pm20) REVERT: H 170 ASP cc_start: 0.9000 (m-30) cc_final: 0.8711 (m-30) REVERT: H 182 LYS cc_start: 0.8616 (mttt) cc_final: 0.7819 (mtmt) REVERT: H 189 LYS cc_start: 0.8828 (mmtp) cc_final: 0.8413 (mttm) REVERT: H 201 LYS cc_start: 0.9105 (mttt) cc_final: 0.8504 (mtmm) REVERT: H 202 ASN cc_start: 0.9171 (m-40) cc_final: 0.8815 (m-40) REVERT: I 62 ASP cc_start: 0.8566 (t0) cc_final: 0.8050 (t0) REVERT: I 63 LEU cc_start: 0.9288 (tp) cc_final: 0.9000 (tt) REVERT: I 73 GLU cc_start: 0.9016 (tm-30) cc_final: 0.8800 (tm-30) REVERT: I 80 GLU cc_start: 0.8235 (tt0) cc_final: 0.7855 (tt0) REVERT: I 135 LYS cc_start: 0.9077 (tttt) cc_final: 0.8812 (ttmm) REVERT: I 170 ASP cc_start: 0.9045 (m-30) cc_final: 0.8812 (m-30) REVERT: I 182 LYS cc_start: 0.8701 (mttt) cc_final: 0.8264 (mtmt) REVERT: I 201 LYS cc_start: 0.9096 (mttt) cc_final: 0.8661 (mtmm) REVERT: J 46 GLN cc_start: 0.8498 (tm-30) cc_final: 0.8258 (tm-30) REVERT: J 62 ASP cc_start: 0.8495 (t0) cc_final: 0.8000 (t0) REVERT: J 80 GLU cc_start: 0.8215 (tt0) cc_final: 0.7876 (tt0) REVERT: J 161 MET cc_start: 0.8271 (ptm) cc_final: 0.7588 (ppp) REVERT: J 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.7904 (pm20) REVERT: J 182 LYS cc_start: 0.8578 (mttt) cc_final: 0.7866 (ptpt) REVERT: J 201 LYS cc_start: 0.9195 (mttt) cc_final: 0.8730 (mtmm) REVERT: K 62 ASP cc_start: 0.8594 (t0) cc_final: 0.8061 (t0) REVERT: K 63 LEU cc_start: 0.9293 (tp) cc_final: 0.9004 (tt) REVERT: K 80 GLU cc_start: 0.8182 (tt0) cc_final: 0.7800 (tt0) REVERT: K 135 LYS cc_start: 0.9096 (tttt) cc_final: 0.8823 (ttmm) REVERT: K 170 ASP cc_start: 0.9051 (m-30) cc_final: 0.8813 (m-30) REVERT: K 182 LYS cc_start: 0.8677 (mttt) cc_final: 0.8245 (mtmt) REVERT: K 201 LYS cc_start: 0.9086 (mttt) cc_final: 0.8662 (mtmm) REVERT: L 46 GLN cc_start: 0.8500 (tm-30) cc_final: 0.8251 (tm-30) REVERT: L 62 ASP cc_start: 0.8446 (t0) cc_final: 0.7950 (t0) REVERT: L 80 GLU cc_start: 0.8235 (tt0) cc_final: 0.7881 (tt0) REVERT: L 84 TYR cc_start: 0.8799 (m-10) cc_final: 0.8490 (m-80) REVERT: L 161 MET cc_start: 0.8317 (OUTLIER) cc_final: 0.7521 (ppp) REVERT: L 162 GLU cc_start: 0.8665 (pm20) cc_final: 0.8444 (pm20) REVERT: L 170 ASP cc_start: 0.9061 (m-30) cc_final: 0.8795 (m-30) REVERT: L 182 LYS cc_start: 0.8565 (mttt) cc_final: 0.7980 (mtmt) REVERT: L 201 LYS cc_start: 0.9183 (mttt) cc_final: 0.8715 (mtmm) REVERT: M 34 LYS cc_start: 0.6195 (mmtp) cc_final: 0.5914 (mttt) REVERT: M 46 GLN cc_start: 0.8777 (tp-100) cc_final: 0.8367 (tm-30) REVERT: M 80 GLU cc_start: 0.8097 (tt0) cc_final: 0.7704 (tt0) REVERT: M 161 MET cc_start: 0.8368 (ptm) cc_final: 0.7705 (ppp) REVERT: M 162 GLU cc_start: 0.8799 (pm20) cc_final: 0.8480 (pm20) REVERT: M 170 ASP cc_start: 0.9069 (m-30) cc_final: 0.8803 (m-30) REVERT: M 182 LYS cc_start: 0.8502 (mttt) cc_final: 0.7848 (mtmt) REVERT: M 186 TYR cc_start: 0.9164 (OUTLIER) cc_final: 0.8830 (t80) REVERT: M 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8642 (mtmm) REVERT: M 202 ASN cc_start: 0.9081 (m-40) cc_final: 0.8624 (m-40) REVERT: N 34 LYS cc_start: 0.6072 (mmtp) cc_final: 0.5717 (mttt) REVERT: N 62 ASP cc_start: 0.8439 (t0) cc_final: 0.8108 (t0) REVERT: N 65 ASN cc_start: 0.9066 (t0) cc_final: 0.8464 (t0) REVERT: N 67 TYR cc_start: 0.9043 (m-80) cc_final: 0.8434 (m-10) REVERT: N 80 GLU cc_start: 0.8146 (tt0) cc_final: 0.7787 (tt0) REVERT: N 161 MET cc_start: 0.8256 (ptm) cc_final: 0.7440 (ppp) REVERT: N 162 GLU cc_start: 0.8680 (pm20) cc_final: 0.8180 (pm20) REVERT: N 170 ASP cc_start: 0.8993 (m-30) cc_final: 0.8708 (m-30) REVERT: N 182 LYS cc_start: 0.8572 (mttt) cc_final: 0.7803 (mtmt) REVERT: N 189 LYS cc_start: 0.8843 (mmtp) cc_final: 0.8410 (mttm) REVERT: N 201 LYS cc_start: 0.9113 (mttt) cc_final: 0.8513 (mtmm) REVERT: N 202 ASN cc_start: 0.9182 (m-40) cc_final: 0.8846 (m-40) REVERT: O 34 LYS cc_start: 0.6194 (mmtp) cc_final: 0.5913 (mttt) REVERT: O 46 GLN cc_start: 0.8780 (tp-100) cc_final: 0.8369 (tm-30) REVERT: O 75 ASN cc_start: 0.9085 (m-40) cc_final: 0.8872 (m-40) REVERT: O 80 GLU cc_start: 0.8091 (tt0) cc_final: 0.7702 (tt0) REVERT: O 161 MET cc_start: 0.8376 (ptm) cc_final: 0.7706 (ppp) REVERT: O 162 GLU cc_start: 0.8795 (pm20) cc_final: 0.8472 (pm20) REVERT: O 170 ASP cc_start: 0.9079 (m-30) cc_final: 0.8811 (m-30) REVERT: O 182 LYS cc_start: 0.8484 (mttt) cc_final: 0.7833 (mtmt) REVERT: O 186 TYR cc_start: 0.9166 (OUTLIER) cc_final: 0.8834 (t80) REVERT: O 201 LYS cc_start: 0.9156 (mttt) cc_final: 0.8655 (mtmm) REVERT: P 34 LYS cc_start: 0.6160 (mmtp) cc_final: 0.5874 (mttt) REVERT: P 62 ASP cc_start: 0.8442 (t0) cc_final: 0.8111 (t0) REVERT: P 65 ASN cc_start: 0.9060 (t0) cc_final: 0.8513 (t0) REVERT: P 67 TYR cc_start: 0.9042 (m-80) cc_final: 0.8506 (m-10) REVERT: P 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7857 (tt0) REVERT: P 161 MET cc_start: 0.8251 (ptm) cc_final: 0.7433 (ppp) REVERT: P 162 GLU cc_start: 0.8698 (pm20) cc_final: 0.8195 (pm20) REVERT: P 170 ASP cc_start: 0.8998 (m-30) cc_final: 0.8709 (m-30) REVERT: P 182 LYS cc_start: 0.8628 (mttt) cc_final: 0.7847 (mtmt) REVERT: P 189 LYS cc_start: 0.8869 (mmtp) cc_final: 0.8338 (mttm) REVERT: P 201 LYS cc_start: 0.9102 (mttt) cc_final: 0.8494 (mtmm) REVERT: P 202 ASN cc_start: 0.9170 (m-40) cc_final: 0.8821 (m-40) REVERT: Q 62 ASP cc_start: 0.8562 (t0) cc_final: 0.8047 (t0) REVERT: Q 63 LEU cc_start: 0.9288 (tp) cc_final: 0.8997 (tt) REVERT: Q 80 GLU cc_start: 0.8233 (tt0) cc_final: 0.7855 (tt0) REVERT: Q 135 LYS cc_start: 0.9079 (tttt) cc_final: 0.8815 (ttmm) REVERT: Q 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8813 (m-30) REVERT: Q 182 LYS cc_start: 0.8657 (mttt) cc_final: 0.8222 (mtmt) REVERT: Q 201 LYS cc_start: 0.9101 (mttt) cc_final: 0.8671 (mtmm) REVERT: R 46 GLN cc_start: 0.8494 (tm-30) cc_final: 0.8254 (tm-30) REVERT: R 62 ASP cc_start: 0.8432 (t0) cc_final: 0.7939 (t0) REVERT: R 80 GLU cc_start: 0.8204 (tt0) cc_final: 0.7855 (tt0) REVERT: R 84 TYR cc_start: 0.8805 (m-10) cc_final: 0.8499 (m-80) REVERT: R 161 MET cc_start: 0.8269 (OUTLIER) cc_final: 0.7594 (ppp) REVERT: R 162 GLU cc_start: 0.8639 (pm20) cc_final: 0.7877 (pm20) REVERT: R 182 LYS cc_start: 0.8592 (mttt) cc_final: 0.7884 (ptpt) REVERT: R 201 LYS cc_start: 0.9209 (mttt) cc_final: 0.8743 (mtmm) REVERT: S 46 GLN cc_start: 0.8495 (tm-30) cc_final: 0.8251 (tm-30) REVERT: S 62 ASP cc_start: 0.8508 (t0) cc_final: 0.8024 (t0) REVERT: S 80 GLU cc_start: 0.8242 (tt0) cc_final: 0.7889 (tt0) REVERT: S 84 TYR cc_start: 0.8808 (m-10) cc_final: 0.8506 (m-80) REVERT: S 161 MET cc_start: 0.8271 (ptm) cc_final: 0.7583 (ppp) REVERT: S 162 GLU cc_start: 0.8655 (pm20) cc_final: 0.7904 (pm20) REVERT: S 182 LYS cc_start: 0.8569 (mttt) cc_final: 0.7857 (ptpt) REVERT: S 201 LYS cc_start: 0.9188 (mttt) cc_final: 0.8723 (mtmm) REVERT: T 62 ASP cc_start: 0.8601 (t0) cc_final: 0.8077 (t0) REVERT: T 63 LEU cc_start: 0.9345 (tp) cc_final: 0.9068 (tt) REVERT: T 80 GLU cc_start: 0.8198 (tt0) cc_final: 0.7800 (tt0) REVERT: T 135 LYS cc_start: 0.9074 (tttt) cc_final: 0.8813 (ttmm) REVERT: T 182 LYS cc_start: 0.8717 (mttt) cc_final: 0.8281 (mtmt) REVERT: T 201 LYS cc_start: 0.9081 (mttt) cc_final: 0.8655 (mtmm) REVERT: U 46 GLN cc_start: 0.8493 (tm-30) cc_final: 0.8250 (tm-30) REVERT: U 62 ASP cc_start: 0.8514 (t0) cc_final: 0.8030 (t0) REVERT: U 80 GLU cc_start: 0.8247 (tt0) cc_final: 0.7890 (tt0) REVERT: U 84 TYR cc_start: 0.8793 (m-10) cc_final: 0.8487 (m-80) REVERT: U 161 MET cc_start: 0.8261 (ptm) cc_final: 0.7592 (ppp) REVERT: U 162 GLU cc_start: 0.8652 (pm20) cc_final: 0.7898 (pm20) REVERT: U 170 ASP cc_start: 0.9059 (m-30) cc_final: 0.8804 (m-30) REVERT: U 182 LYS cc_start: 0.8603 (mttt) cc_final: 0.7867 (ptpt) REVERT: U 201 LYS cc_start: 0.9188 (mttt) cc_final: 0.8723 (mtmm) REVERT: V 62 ASP cc_start: 0.8587 (t0) cc_final: 0.8050 (t0) REVERT: V 63 LEU cc_start: 0.9306 (tp) cc_final: 0.9012 (tt) REVERT: V 80 GLU cc_start: 0.8192 (tt0) cc_final: 0.7800 (tt0) REVERT: V 135 LYS cc_start: 0.9079 (tttt) cc_final: 0.8814 (ttmm) REVERT: V 182 LYS cc_start: 0.8692 (mttt) cc_final: 0.8248 (mtmt) REVERT: V 201 LYS cc_start: 0.9083 (mttt) cc_final: 0.8653 (mtmm) REVERT: W 34 LYS cc_start: 0.6070 (mmtp) cc_final: 0.5715 (mttt) REVERT: W 62 ASP cc_start: 0.8439 (t0) cc_final: 0.8109 (t0) REVERT: W 65 ASN cc_start: 0.9063 (t0) cc_final: 0.8461 (t0) REVERT: W 67 TYR cc_start: 0.9035 (m-80) cc_final: 0.8408 (m-10) REVERT: W 80 GLU cc_start: 0.8156 (tt0) cc_final: 0.7794 (tt0) REVERT: W 161 MET cc_start: 0.8253 (ptm) cc_final: 0.7435 (ppp) REVERT: W 162 GLU cc_start: 0.8658 (pm20) cc_final: 0.8147 (pm20) REVERT: W 170 ASP cc_start: 0.8990 (m-30) cc_final: 0.8705 (m-30) REVERT: W 182 LYS cc_start: 0.8636 (mttt) cc_final: 0.7860 (mtmt) REVERT: W 189 LYS cc_start: 0.8869 (mmtp) cc_final: 0.8337 (mttm) REVERT: W 201 LYS cc_start: 0.9111 (mttt) cc_final: 0.8507 (mtmm) REVERT: W 202 ASN cc_start: 0.9179 (m-40) cc_final: 0.8832 (m-40) REVERT: X 34 LYS cc_start: 0.6205 (mmtp) cc_final: 0.5922 (mttt) REVERT: X 46 GLN cc_start: 0.8801 (tp-100) cc_final: 0.8376 (tm-30) REVERT: X 75 ASN cc_start: 0.9096 (m-40) cc_final: 0.8855 (m-40) REVERT: X 80 GLU cc_start: 0.8094 (tt0) cc_final: 0.7704 (tt0) REVERT: X 161 MET cc_start: 0.8375 (ptm) cc_final: 0.7712 (ppp) REVERT: X 162 GLU cc_start: 0.8790 (pm20) cc_final: 0.8472 (pm20) REVERT: X 170 ASP cc_start: 0.9080 (m-30) cc_final: 0.8811 (m-30) REVERT: X 182 LYS cc_start: 0.8506 (mttt) cc_final: 0.7849 (mtmt) REVERT: X 186 TYR cc_start: 0.9177 (OUTLIER) cc_final: 0.8843 (t80) REVERT: X 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8640 (mtmm) REVERT: X 202 ASN cc_start: 0.9076 (m-40) cc_final: 0.8626 (m-40) REVERT: Y 34 LYS cc_start: 0.6165 (mmtp) cc_final: 0.5879 (mttt) REVERT: Y 62 ASP cc_start: 0.8441 (t0) cc_final: 0.8112 (t0) REVERT: Y 65 ASN cc_start: 0.9050 (t0) cc_final: 0.8455 (t0) REVERT: Y 67 TYR cc_start: 0.9112 (m-80) cc_final: 0.8526 (m-10) REVERT: Y 80 GLU cc_start: 0.8199 (tt0) cc_final: 0.7845 (tt0) REVERT: Y 161 MET cc_start: 0.8250 (ptm) cc_final: 0.7440 (ppp) REVERT: Y 162 GLU cc_start: 0.8681 (pm20) cc_final: 0.8171 (pm20) REVERT: Y 170 ASP cc_start: 0.8990 (m-30) cc_final: 0.8705 (m-30) REVERT: Y 182 LYS cc_start: 0.8628 (mttt) cc_final: 0.7848 (mtmt) REVERT: Y 189 LYS cc_start: 0.8863 (mmtp) cc_final: 0.8339 (mttm) REVERT: Y 201 LYS cc_start: 0.9103 (mttt) cc_final: 0.8499 (mtmm) REVERT: Y 202 ASN cc_start: 0.9175 (m-40) cc_final: 0.8835 (m-40) REVERT: Z 34 LYS cc_start: 0.6190 (mmtp) cc_final: 0.5907 (mttt) REVERT: Z 80 GLU cc_start: 0.8090 (tt0) cc_final: 0.7707 (tt0) REVERT: Z 161 MET cc_start: 0.8364 (ptm) cc_final: 0.7699 (ppp) REVERT: Z 162 GLU cc_start: 0.8787 (pm20) cc_final: 0.8467 (pm20) REVERT: Z 170 ASP cc_start: 0.9073 (m-30) cc_final: 0.8810 (m-30) REVERT: Z 182 LYS cc_start: 0.8493 (mttt) cc_final: 0.7840 (mtmt) REVERT: Z 186 TYR cc_start: 0.9180 (OUTLIER) cc_final: 0.8799 (t80) REVERT: Z 201 LYS cc_start: 0.9159 (mttt) cc_final: 0.8658 (mtmm) REVERT: Z 202 ASN cc_start: 0.9084 (m-40) cc_final: 0.8634 (m-40) REVERT: a 62 ASP cc_start: 0.8514 (t70) cc_final: 0.8141 (t0) REVERT: a 80 GLU cc_start: 0.8187 (tt0) cc_final: 0.7828 (tt0) REVERT: a 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9301 (t0) REVERT: a 110 TRP cc_start: 0.8611 (m-10) cc_final: 0.8227 (m-10) REVERT: a 161 MET cc_start: 0.8282 (ptm) cc_final: 0.7935 (ppp) REVERT: a 182 LYS cc_start: 0.8605 (mttt) cc_final: 0.8140 (mtmt) REVERT: a 189 LYS cc_start: 0.8879 (mmtp) cc_final: 0.8161 (mttp) REVERT: a 201 LYS cc_start: 0.9122 (mttt) cc_final: 0.8676 (mtmm) REVERT: b 62 ASP cc_start: 0.8527 (t70) cc_final: 0.8155 (t0) REVERT: b 80 GLU cc_start: 0.8165 (tt0) cc_final: 0.7821 (tt0) REVERT: b 95 ASP cc_start: 0.9517 (t0) cc_final: 0.9303 (t0) REVERT: b 110 TRP cc_start: 0.8636 (m-10) cc_final: 0.8158 (m-10) REVERT: b 161 MET cc_start: 0.8288 (ptm) cc_final: 0.7936 (ppp) REVERT: b 182 LYS cc_start: 0.8615 (mttt) cc_final: 0.8154 (mtmt) REVERT: b 201 LYS cc_start: 0.9119 (mttt) cc_final: 0.8695 (mtmm) REVERT: c 62 ASP cc_start: 0.8555 (t70) cc_final: 0.8145 (t0) REVERT: c 80 GLU cc_start: 0.8168 (tt0) cc_final: 0.7814 (tt0) REVERT: c 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9305 (t0) REVERT: c 110 TRP cc_start: 0.8628 (m-10) cc_final: 0.8244 (m-10) REVERT: c 161 MET cc_start: 0.8281 (ptm) cc_final: 0.7932 (ppp) REVERT: c 182 LYS cc_start: 0.8613 (mttt) cc_final: 0.8153 (mtmt) REVERT: c 201 LYS cc_start: 0.9120 (mttt) cc_final: 0.8690 (mtmp) REVERT: d 62 ASP cc_start: 0.8513 (t70) cc_final: 0.8143 (t0) REVERT: d 80 GLU cc_start: 0.8165 (tt0) cc_final: 0.7892 (tt0) REVERT: d 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9302 (t0) REVERT: d 110 TRP cc_start: 0.8605 (m-10) cc_final: 0.8203 (m-10) REVERT: d 161 MET cc_start: 0.8234 (ptm) cc_final: 0.7901 (ppp) REVERT: d 162 GLU cc_start: 0.8775 (pm20) cc_final: 0.8428 (pm20) REVERT: d 182 LYS cc_start: 0.8649 (mttt) cc_final: 0.8126 (mtmt) REVERT: d 201 LYS cc_start: 0.9114 (mttt) cc_final: 0.8682 (mtmp) REVERT: e 62 ASP cc_start: 0.8523 (t70) cc_final: 0.8154 (t0) REVERT: e 80 GLU cc_start: 0.8197 (tt0) cc_final: 0.7839 (tt0) REVERT: e 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9301 (t0) REVERT: e 110 TRP cc_start: 0.8603 (m-10) cc_final: 0.8224 (m-10) REVERT: e 161 MET cc_start: 0.8282 (ptm) cc_final: 0.7930 (ppp) REVERT: e 182 LYS cc_start: 0.8603 (mttt) cc_final: 0.8143 (mtmt) REVERT: e 201 LYS cc_start: 0.9123 (mttt) cc_final: 0.8688 (mtmp) REVERT: f 62 ASP cc_start: 0.8554 (t70) cc_final: 0.8147 (t0) REVERT: f 80 GLU cc_start: 0.8180 (tt0) cc_final: 0.7903 (tt0) REVERT: f 95 ASP cc_start: 0.9517 (t0) cc_final: 0.9302 (t0) REVERT: f 110 TRP cc_start: 0.8624 (m-10) cc_final: 0.8228 (m-10) REVERT: f 161 MET cc_start: 0.8285 (ptm) cc_final: 0.7942 (ppp) REVERT: f 182 LYS cc_start: 0.8614 (mttt) cc_final: 0.8154 (mtmt) REVERT: f 201 LYS cc_start: 0.9133 (mttt) cc_final: 0.8687 (mtmm) REVERT: g 62 ASP cc_start: 0.8596 (t0) cc_final: 0.8063 (t0) REVERT: g 63 LEU cc_start: 0.9299 (tp) cc_final: 0.9005 (tt) REVERT: g 80 GLU cc_start: 0.8194 (tt0) cc_final: 0.7800 (tt0) REVERT: g 135 LYS cc_start: 0.9075 (tttt) cc_final: 0.8804 (ttmm) REVERT: g 170 ASP cc_start: 0.9050 (m-30) cc_final: 0.8812 (m-30) REVERT: g 182 LYS cc_start: 0.8711 (mttt) cc_final: 0.8273 (mtmt) REVERT: g 201 LYS cc_start: 0.9080 (mttt) cc_final: 0.8643 (mtmm) REVERT: h 34 LYS cc_start: 0.6202 (mmtp) cc_final: 0.5916 (mttt) REVERT: h 46 GLN cc_start: 0.8781 (tp-100) cc_final: 0.8371 (tm-30) REVERT: h 80 GLU cc_start: 0.8094 (tt0) cc_final: 0.7706 (tt0) REVERT: h 161 MET cc_start: 0.8370 (ptm) cc_final: 0.7727 (ppp) REVERT: h 162 GLU cc_start: 0.8782 (pm20) cc_final: 0.8469 (pm20) REVERT: h 170 ASP cc_start: 0.9080 (m-30) cc_final: 0.8814 (m-30) REVERT: h 182 LYS cc_start: 0.8502 (mttt) cc_final: 0.7820 (mtmt) REVERT: h 186 TYR cc_start: 0.9162 (OUTLIER) cc_final: 0.8832 (t80) REVERT: h 201 LYS cc_start: 0.9145 (mttt) cc_final: 0.8654 (mtmm) REVERT: i 34 LYS cc_start: 0.6096 (mmtp) cc_final: 0.5741 (mttt) REVERT: i 62 ASP cc_start: 0.8438 (t0) cc_final: 0.8111 (t0) REVERT: i 65 ASN cc_start: 0.9049 (t0) cc_final: 0.8510 (t0) REVERT: i 67 TYR cc_start: 0.9042 (m-80) cc_final: 0.8505 (m-10) REVERT: i 80 GLU cc_start: 0.8142 (tt0) cc_final: 0.7841 (tt0) REVERT: i 161 MET cc_start: 0.8244 (ptm) cc_final: 0.7448 (ppp) REVERT: i 162 GLU cc_start: 0.8671 (pm20) cc_final: 0.8171 (pm20) REVERT: i 170 ASP cc_start: 0.8991 (m-30) cc_final: 0.8710 (m-30) REVERT: i 182 LYS cc_start: 0.8655 (mttt) cc_final: 0.7880 (mtmt) REVERT: i 189 LYS cc_start: 0.8860 (mmtp) cc_final: 0.8627 (mmtp) REVERT: i 201 LYS cc_start: 0.9102 (mttt) cc_final: 0.8497 (mtmm) REVERT: i 202 ASN cc_start: 0.9183 (m-40) cc_final: 0.8842 (m-40) REVERT: j 34 LYS cc_start: 0.6177 (mmtp) cc_final: 0.5889 (mttt) REVERT: j 62 ASP cc_start: 0.8439 (t0) cc_final: 0.8109 (t0) REVERT: j 65 ASN cc_start: 0.9022 (t0) cc_final: 0.8493 (t0) REVERT: j 67 TYR cc_start: 0.9041 (m-80) cc_final: 0.8546 (m-10) REVERT: j 80 GLU cc_start: 0.8137 (tt0) cc_final: 0.7789 (tt0) REVERT: j 161 MET cc_start: 0.8249 (ptm) cc_final: 0.7455 (ppp) REVERT: j 162 GLU cc_start: 0.8687 (pm20) cc_final: 0.8192 (pm20) REVERT: j 170 ASP cc_start: 0.8991 (m-30) cc_final: 0.8704 (m-30) REVERT: j 182 LYS cc_start: 0.8593 (mttt) cc_final: 0.7824 (mtmt) REVERT: j 189 LYS cc_start: 0.8860 (mmtp) cc_final: 0.8441 (mttm) REVERT: j 201 LYS cc_start: 0.9096 (mttt) cc_final: 0.8495 (mtmm) REVERT: j 202 ASN cc_start: 0.9196 (m-40) cc_final: 0.8869 (m-40) REVERT: k 34 LYS cc_start: 0.6068 (mmtp) cc_final: 0.5715 (mttt) REVERT: k 62 ASP cc_start: 0.8448 (t0) cc_final: 0.8119 (t0) REVERT: k 65 ASN cc_start: 0.9054 (t0) cc_final: 0.8516 (t0) REVERT: k 67 TYR cc_start: 0.9043 (m-80) cc_final: 0.8512 (m-10) REVERT: k 80 GLU cc_start: 0.8203 (tt0) cc_final: 0.7850 (tt0) REVERT: k 161 MET cc_start: 0.8257 (ptm) cc_final: 0.7439 (ppp) REVERT: k 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.8141 (pm20) REVERT: k 170 ASP cc_start: 0.9001 (m-30) cc_final: 0.8716 (m-30) REVERT: k 182 LYS cc_start: 0.8632 (mttt) cc_final: 0.7856 (mtmt) REVERT: k 189 LYS cc_start: 0.8864 (mmtp) cc_final: 0.8340 (mttm) REVERT: k 201 LYS cc_start: 0.9101 (mttt) cc_final: 0.8489 (mtmm) REVERT: k 202 ASN cc_start: 0.9189 (m-40) cc_final: 0.8854 (m-40) REVERT: l 34 LYS cc_start: 0.6204 (mmtp) cc_final: 0.5919 (mttt) REVERT: l 46 GLN cc_start: 0.8771 (tp-100) cc_final: 0.8369 (tm-30) REVERT: l 80 GLU cc_start: 0.8096 (tt0) cc_final: 0.7708 (tt0) REVERT: l 161 MET cc_start: 0.8380 (ptm) cc_final: 0.7719 (ppp) REVERT: l 162 GLU cc_start: 0.8795 (pm20) cc_final: 0.8470 (pm20) REVERT: l 170 ASP cc_start: 0.9073 (m-30) cc_final: 0.8809 (m-30) REVERT: l 182 LYS cc_start: 0.8495 (mttt) cc_final: 0.7840 (mtmt) REVERT: l 186 TYR cc_start: 0.9166 (OUTLIER) cc_final: 0.8836 (t80) REVERT: l 201 LYS cc_start: 0.9132 (mttt) cc_final: 0.8630 (mtmm) REVERT: m 62 ASP cc_start: 0.8558 (t0) cc_final: 0.8046 (t0) REVERT: m 63 LEU cc_start: 0.9274 (tp) cc_final: 0.8978 (tt) REVERT: m 80 GLU cc_start: 0.8227 (tt0) cc_final: 0.7839 (tt0) REVERT: m 135 LYS cc_start: 0.9084 (tttt) cc_final: 0.8821 (ttmm) REVERT: m 182 LYS cc_start: 0.8713 (mttt) cc_final: 0.8275 (mtmt) REVERT: m 201 LYS cc_start: 0.9090 (mttt) cc_final: 0.8662 (mtmm) REVERT: n 62 ASP cc_start: 0.8512 (t70) cc_final: 0.8140 (t0) REVERT: n 80 GLU cc_start: 0.8156 (tt0) cc_final: 0.7814 (tt0) REVERT: n 95 ASP cc_start: 0.9523 (t0) cc_final: 0.9303 (t0) REVERT: n 110 TRP cc_start: 0.8600 (m-10) cc_final: 0.8218 (m-10) REVERT: n 161 MET cc_start: 0.8268 (ptm) cc_final: 0.7908 (ppp) REVERT: n 182 LYS cc_start: 0.8610 (mttt) cc_final: 0.8149 (mtmt) REVERT: n 201 LYS cc_start: 0.9107 (mttt) cc_final: 0.8693 (mtmp) REVERT: o 34 LYS cc_start: 0.6195 (mmtp) cc_final: 0.5915 (mttt) REVERT: o 46 GLN cc_start: 0.8805 (tp-100) cc_final: 0.8384 (tm-30) REVERT: o 80 GLU cc_start: 0.8090 (tt0) cc_final: 0.7702 (tt0) REVERT: o 161 MET cc_start: 0.8365 (ptm) cc_final: 0.7711 (ppp) REVERT: o 162 GLU cc_start: 0.8789 (pm20) cc_final: 0.8466 (pm20) REVERT: o 170 ASP cc_start: 0.9074 (m-30) cc_final: 0.8804 (m-30) REVERT: o 182 LYS cc_start: 0.8499 (mttt) cc_final: 0.7842 (mtmt) REVERT: o 186 TYR cc_start: 0.9166 (OUTLIER) cc_final: 0.8834 (t80) REVERT: o 201 LYS cc_start: 0.9153 (mttt) cc_final: 0.8657 (mtmm) REVERT: o 202 ASN cc_start: 0.9081 (m-40) cc_final: 0.8629 (m-40) REVERT: p 62 ASP cc_start: 0.8591 (t0) cc_final: 0.8057 (t0) REVERT: p 63 LEU cc_start: 0.9297 (tp) cc_final: 0.8998 (tt) REVERT: p 80 GLU cc_start: 0.8194 (tt0) cc_final: 0.7799 (tt0) REVERT: p 135 LYS cc_start: 0.9080 (tttt) cc_final: 0.8813 (ttmm) REVERT: p 170 ASP cc_start: 0.9046 (m-30) cc_final: 0.8814 (m-30) REVERT: p 182 LYS cc_start: 0.8720 (mttt) cc_final: 0.8286 (mtmt) REVERT: p 201 LYS cc_start: 0.9082 (mttt) cc_final: 0.8650 (mtmm) REVERT: q 46 GLN cc_start: 0.8496 (tm-30) cc_final: 0.8256 (tm-30) REVERT: q 62 ASP cc_start: 0.8449 (t0) cc_final: 0.7956 (t0) REVERT: q 80 GLU cc_start: 0.8205 (tt0) cc_final: 0.7852 (tt0) REVERT: q 84 TYR cc_start: 0.8806 (m-10) cc_final: 0.8504 (m-80) REVERT: q 161 MET cc_start: 0.8269 (ptm) cc_final: 0.7594 (ppp) REVERT: q 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.7903 (pm20) REVERT: q 182 LYS cc_start: 0.8586 (mttt) cc_final: 0.7869 (ptpt) REVERT: q 201 LYS cc_start: 0.9214 (mttt) cc_final: 0.8765 (mtmm) REVERT: r 46 GLN cc_start: 0.8499 (tm-30) cc_final: 0.8260 (tm-30) REVERT: r 62 ASP cc_start: 0.8513 (t0) cc_final: 0.8030 (t0) REVERT: r 80 GLU cc_start: 0.8243 (tt0) cc_final: 0.7887 (tt0) REVERT: r 84 TYR cc_start: 0.8798 (m-10) cc_final: 0.8496 (m-80) REVERT: r 161 MET cc_start: 0.8271 (ptm) cc_final: 0.7598 (ppp) REVERT: r 162 GLU cc_start: 0.8648 (pm20) cc_final: 0.7902 (pm20) REVERT: r 182 LYS cc_start: 0.8591 (mttt) cc_final: 0.7875 (ptpt) REVERT: r 201 LYS cc_start: 0.9195 (mttt) cc_final: 0.8727 (mtmm) REVERT: s 46 GLN cc_start: 0.8496 (tm-30) cc_final: 0.8252 (tm-30) REVERT: s 62 ASP cc_start: 0.8452 (t0) cc_final: 0.7959 (t0) REVERT: s 80 GLU cc_start: 0.8242 (tt0) cc_final: 0.7882 (tt0) REVERT: s 84 TYR cc_start: 0.8800 (m-10) cc_final: 0.8502 (m-80) REVERT: s 161 MET cc_start: 0.8266 (ptm) cc_final: 0.7586 (ppp) REVERT: s 162 GLU cc_start: 0.8654 (pm20) cc_final: 0.7903 (pm20) REVERT: s 170 ASP cc_start: 0.9054 (m-30) cc_final: 0.8800 (m-30) REVERT: s 182 LYS cc_start: 0.8602 (mttt) cc_final: 0.7867 (ptpt) REVERT: s 201 LYS cc_start: 0.9185 (mttt) cc_final: 0.8719 (mtmm) REVERT: t 34 LYS cc_start: 0.6190 (mmtp) cc_final: 0.5908 (mttt) REVERT: t 46 GLN cc_start: 0.8779 (tp-100) cc_final: 0.8367 (tm-30) REVERT: t 80 GLU cc_start: 0.8098 (tt0) cc_final: 0.7708 (tt0) REVERT: t 161 MET cc_start: 0.8373 (ptm) cc_final: 0.7722 (ppp) REVERT: t 162 GLU cc_start: 0.8786 (pm20) cc_final: 0.8475 (pm20) REVERT: t 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8818 (m-30) REVERT: t 182 LYS cc_start: 0.8506 (mttt) cc_final: 0.7853 (mtmt) REVERT: t 186 TYR cc_start: 0.9162 (OUTLIER) cc_final: 0.8833 (t80) REVERT: t 201 LYS cc_start: 0.9152 (mttt) cc_final: 0.8644 (mtmm) REVERT: u 62 ASP cc_start: 0.8556 (t0) cc_final: 0.8040 (t0) REVERT: u 63 LEU cc_start: 0.9285 (tp) cc_final: 0.8999 (tt) REVERT: u 73 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8807 (tm-30) REVERT: u 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7852 (tt0) REVERT: u 135 LYS cc_start: 0.9077 (tttt) cc_final: 0.8809 (ttmm) REVERT: u 182 LYS cc_start: 0.8713 (mttt) cc_final: 0.8276 (mtmt) REVERT: u 201 LYS cc_start: 0.9099 (mttt) cc_final: 0.8668 (mtmm) REVERT: v 62 ASP cc_start: 0.8513 (t70) cc_final: 0.8144 (t0) REVERT: v 80 GLU cc_start: 0.8172 (tt0) cc_final: 0.7829 (tt0) REVERT: v 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9302 (t0) REVERT: v 110 TRP cc_start: 0.8652 (m-10) cc_final: 0.8279 (m-10) REVERT: v 161 MET cc_start: 0.8227 (ptm) cc_final: 0.7908 (ppp) REVERT: v 162 GLU cc_start: 0.8770 (pm20) cc_final: 0.8444 (pm20) REVERT: v 170 ASP cc_start: 0.9044 (m-30) cc_final: 0.8821 (m-30) REVERT: v 182 LYS cc_start: 0.8671 (mttt) cc_final: 0.8196 (mtmt) REVERT: v 201 LYS cc_start: 0.9113 (mttt) cc_final: 0.8691 (mtmp) REVERT: w 34 LYS cc_start: 0.6196 (mmtp) cc_final: 0.5910 (mttt) REVERT: w 46 GLN cc_start: 0.8784 (tp-100) cc_final: 0.8372 (tm-30) REVERT: w 80 GLU cc_start: 0.8097 (tt0) cc_final: 0.7708 (tt0) REVERT: w 161 MET cc_start: 0.8379 (ptm) cc_final: 0.7713 (ppp) REVERT: w 162 GLU cc_start: 0.8793 (pm20) cc_final: 0.8467 (pm20) REVERT: w 170 ASP cc_start: 0.9074 (m-30) cc_final: 0.8804 (m-30) REVERT: w 182 LYS cc_start: 0.8476 (mttt) cc_final: 0.7800 (mtmt) REVERT: w 186 TYR cc_start: 0.9166 (OUTLIER) cc_final: 0.8835 (t80) REVERT: w 201 LYS cc_start: 0.9143 (mttt) cc_final: 0.8647 (mtmm) REVERT: x 62 ASP cc_start: 0.8555 (t0) cc_final: 0.8041 (t0) REVERT: x 63 LEU cc_start: 0.9279 (tp) cc_final: 0.8994 (tt) REVERT: x 73 GLU cc_start: 0.9028 (tm-30) cc_final: 0.8812 (tm-30) REVERT: x 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7854 (tt0) REVERT: x 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8816 (ttmm) REVERT: x 170 ASP cc_start: 0.9043 (m-30) cc_final: 0.8813 (m-30) REVERT: x 182 LYS cc_start: 0.8702 (mttt) cc_final: 0.8274 (mtmt) REVERT: x 201 LYS cc_start: 0.9097 (mttt) cc_final: 0.8665 (mtmm) REVERT: y 62 ASP cc_start: 0.8520 (t70) cc_final: 0.8150 (t0) REVERT: y 80 GLU cc_start: 0.8189 (tt0) cc_final: 0.7836 (tt0) REVERT: y 95 ASP cc_start: 0.9517 (t0) cc_final: 0.9297 (t0) REVERT: y 110 TRP cc_start: 0.8599 (m-10) cc_final: 0.8218 (m-10) REVERT: y 161 MET cc_start: 0.8277 (ptm) cc_final: 0.7939 (ppp) REVERT: y 182 LYS cc_start: 0.8606 (mttt) cc_final: 0.8146 (mtmt) REVERT: y 201 LYS cc_start: 0.9123 (mttt) cc_final: 0.8686 (mtmm) REVERT: z 46 GLN cc_start: 0.8379 (tm-30) cc_final: 0.8082 (tm-30) REVERT: z 62 ASP cc_start: 0.8507 (t0) cc_final: 0.8023 (t0) REVERT: z 80 GLU cc_start: 0.8206 (tt0) cc_final: 0.7851 (tt0) REVERT: z 161 MET cc_start: 0.8344 (ptm) cc_final: 0.7556 (ppp) REVERT: z 162 GLU cc_start: 0.8674 (pm20) cc_final: 0.7900 (pm20) REVERT: z 182 LYS cc_start: 0.8592 (mttt) cc_final: 0.7871 (ptpt) REVERT: z 201 LYS cc_start: 0.9196 (mttt) cc_final: 0.8733 (mtmm) REVERT: 1 46 GLN cc_start: 0.8486 (tm-30) cc_final: 0.8245 (tm-30) REVERT: 1 62 ASP cc_start: 0.8437 (t0) cc_final: 0.7943 (t0) REVERT: 1 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7869 (tt0) REVERT: 1 84 TYR cc_start: 0.8796 (m-10) cc_final: 0.8496 (m-80) REVERT: 1 161 MET cc_start: 0.8267 (OUTLIER) cc_final: 0.7584 (ppp) REVERT: 1 162 GLU cc_start: 0.8655 (pm20) cc_final: 0.7886 (pm20) REVERT: 1 182 LYS cc_start: 0.8571 (mttt) cc_final: 0.7870 (ptpt) REVERT: 1 201 LYS cc_start: 0.9192 (mttt) cc_final: 0.8728 (mtmm) REVERT: 2 46 GLN cc_start: 0.8498 (tm-30) cc_final: 0.8245 (tm-30) REVERT: 2 62 ASP cc_start: 0.8499 (t0) cc_final: 0.8012 (t0) REVERT: 2 80 GLU cc_start: 0.8244 (tt0) cc_final: 0.7888 (tt0) REVERT: 2 84 TYR cc_start: 0.8803 (m-10) cc_final: 0.8503 (m-80) REVERT: 2 161 MET cc_start: 0.8262 (ptm) cc_final: 0.7585 (ppp) REVERT: 2 162 GLU cc_start: 0.8645 (pm20) cc_final: 0.7903 (pm20) REVERT: 2 182 LYS cc_start: 0.8594 (mttt) cc_final: 0.7877 (ptpt) REVERT: 2 189 LYS cc_start: 0.8845 (mmtp) cc_final: 0.8625 (mmtp) REVERT: 2 201 LYS cc_start: 0.9184 (mttt) cc_final: 0.8717 (mtmm) REVERT: 3 46 GLN cc_start: 0.8266 (tm-30) cc_final: 0.8057 (tm-30) REVERT: 3 62 ASP cc_start: 0.8518 (t70) cc_final: 0.8149 (t0) REVERT: 3 80 GLU cc_start: 0.8152 (tt0) cc_final: 0.7885 (tt0) REVERT: 3 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9299 (t0) REVERT: 3 110 TRP cc_start: 0.8600 (m-10) cc_final: 0.8218 (m-10) REVERT: 3 161 MET cc_start: 0.8276 (ptm) cc_final: 0.7926 (ppp) REVERT: 3 182 LYS cc_start: 0.8598 (mttt) cc_final: 0.8139 (mtmt) REVERT: 3 189 LYS cc_start: 0.8888 (mmtp) cc_final: 0.8177 (mttp) REVERT: 3 201 LYS cc_start: 0.9112 (mttt) cc_final: 0.8684 (mtmp) REVERT: 4 62 ASP cc_start: 0.8559 (t0) cc_final: 0.8043 (t0) REVERT: 4 63 LEU cc_start: 0.9283 (tp) cc_final: 0.8983 (tt) REVERT: 4 80 GLU cc_start: 0.8238 (tt0) cc_final: 0.7850 (tt0) REVERT: 4 135 LYS cc_start: 0.9075 (tttt) cc_final: 0.8799 (ttmm) REVERT: 4 170 ASP cc_start: 0.9049 (m-30) cc_final: 0.8817 (m-30) REVERT: 4 182 LYS cc_start: 0.8697 (mttt) cc_final: 0.8268 (mtmt) REVERT: 4 201 LYS cc_start: 0.9083 (mttt) cc_final: 0.8655 (mtmm) REVERT: 5 34 LYS cc_start: 0.6165 (mmtp) cc_final: 0.5878 (mttt) REVERT: 5 62 ASP cc_start: 0.8454 (t0) cc_final: 0.8124 (t0) REVERT: 5 65 ASN cc_start: 0.9046 (t0) cc_final: 0.8444 (t0) REVERT: 5 67 TYR cc_start: 0.9105 (m-80) cc_final: 0.8517 (m-10) REVERT: 5 80 GLU cc_start: 0.8200 (tt0) cc_final: 0.7847 (tt0) REVERT: 5 161 MET cc_start: 0.8243 (ptm) cc_final: 0.7448 (ppp) REVERT: 5 162 GLU cc_start: 0.8681 (pm20) cc_final: 0.8192 (pm20) REVERT: 5 170 ASP cc_start: 0.8989 (m-30) cc_final: 0.8703 (m-30) REVERT: 5 182 LYS cc_start: 0.8649 (mttt) cc_final: 0.7869 (mtmt) REVERT: 5 189 LYS cc_start: 0.8860 (mmtp) cc_final: 0.8338 (mttm) REVERT: 5 201 LYS cc_start: 0.9102 (mttt) cc_final: 0.8487 (mtmm) REVERT: 5 202 ASN cc_start: 0.9184 (m-40) cc_final: 0.8855 (m-40) REVERT: 6 34 LYS cc_start: 0.6070 (mmtp) cc_final: 0.5714 (mttt) REVERT: 6 62 ASP cc_start: 0.8439 (t0) cc_final: 0.8109 (t0) REVERT: 6 65 ASN cc_start: 0.9046 (t0) cc_final: 0.8455 (t0) REVERT: 6 67 TYR cc_start: 0.9108 (m-80) cc_final: 0.8511 (m-10) REVERT: 6 80 GLU cc_start: 0.8190 (tt0) cc_final: 0.7843 (tt0) REVERT: 6 161 MET cc_start: 0.8239 (ptm) cc_final: 0.7438 (ppp) REVERT: 6 162 GLU cc_start: 0.8680 (pm20) cc_final: 0.8176 (pm20) REVERT: 6 170 ASP cc_start: 0.8995 (m-30) cc_final: 0.8710 (m-30) REVERT: 6 182 LYS cc_start: 0.8645 (mttt) cc_final: 0.7866 (mtmt) REVERT: 6 189 LYS cc_start: 0.8865 (mmtp) cc_final: 0.8340 (mttm) REVERT: 6 201 LYS cc_start: 0.9102 (mttt) cc_final: 0.8492 (mtmm) REVERT: 6 202 ASN cc_start: 0.9168 (m-40) cc_final: 0.8840 (m-40) REVERT: 7 34 LYS cc_start: 0.6060 (mmtp) cc_final: 0.5702 (mttt) REVERT: 7 62 ASP cc_start: 0.8432 (t0) cc_final: 0.8099 (t0) REVERT: 7 65 ASN cc_start: 0.9065 (t0) cc_final: 0.8465 (t0) REVERT: 7 67 TYR cc_start: 0.9098 (m-80) cc_final: 0.8496 (m-10) REVERT: 7 80 GLU cc_start: 0.8155 (tt0) cc_final: 0.7790 (tt0) REVERT: 7 161 MET cc_start: 0.8255 (ptm) cc_final: 0.7427 (ppp) REVERT: 7 162 GLU cc_start: 0.8689 (pm20) cc_final: 0.8178 (pm20) REVERT: 7 170 ASP cc_start: 0.9002 (m-30) cc_final: 0.8713 (m-30) REVERT: 7 182 LYS cc_start: 0.8563 (mttt) cc_final: 0.7796 (mtmt) REVERT: 7 189 LYS cc_start: 0.8843 (mmtp) cc_final: 0.8410 (mttm) REVERT: 7 201 LYS cc_start: 0.9096 (mttt) cc_final: 0.8486 (mtmm) REVERT: 7 202 ASN cc_start: 0.9188 (m-40) cc_final: 0.8852 (m-40) REVERT: 8 34 LYS cc_start: 0.6190 (mmtp) cc_final: 0.5908 (mttt) REVERT: 8 46 GLN cc_start: 0.8777 (tp-100) cc_final: 0.8365 (tm-30) REVERT: 8 75 ASN cc_start: 0.9063 (m-40) cc_final: 0.8850 (m-40) REVERT: 8 80 GLU cc_start: 0.8097 (tt0) cc_final: 0.7706 (tt0) REVERT: 8 161 MET cc_start: 0.8366 (ptm) cc_final: 0.7702 (ppp) REVERT: 8 162 GLU cc_start: 0.8795 (pm20) cc_final: 0.8477 (pm20) REVERT: 8 170 ASP cc_start: 0.9078 (m-30) cc_final: 0.8812 (m-30) REVERT: 8 182 LYS cc_start: 0.8499 (mttt) cc_final: 0.7845 (mtmt) REVERT: 8 186 TYR cc_start: 0.9166 (OUTLIER) cc_final: 0.8830 (t80) REVERT: 8 201 LYS cc_start: 0.9126 (mttt) cc_final: 0.8626 (mtmm) outliers start: 577 outliers final: 471 residues processed: 3359 average time/residue: 0.8805 time to fit residues: 5199.2742 Evaluate side-chains 3463 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 2976 time to evaluate : 7.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 41 GLN Chi-restraints excluded: chain A residue 44 THR Chi-restraints excluded: chain A residue 61 CYS Chi-restraints excluded: chain A residue 108 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 140 THR Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 161 MET Chi-restraints excluded: chain B residue 186 TYR Chi-restraints excluded: chain B residue 205 ASP Chi-restraints excluded: chain B residue 211 ILE Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 108 VAL Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 186 TYR Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain D residue 140 THR Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 167 ILE Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 44 THR Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 61 CYS Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 108 VAL Chi-restraints excluded: chain E residue 111 LEU Chi-restraints excluded: chain E residue 123 THR Chi-restraints excluded: chain E residue 140 THR Chi-restraints excluded: chain E residue 143 VAL Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 186 TYR Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain E residue 211 ILE Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 44 THR Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 140 THR Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 44 THR Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 108 VAL Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 140 THR Chi-restraints excluded: chain G residue 143 VAL Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 186 TYR Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain H residue 140 THR Chi-restraints excluded: chain H residue 186 TYR Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 186 TYR Chi-restraints excluded: chain I residue 205 ASP Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 186 TYR Chi-restraints excluded: chain J residue 205 ASP Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain K residue 186 TYR Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 161 MET Chi-restraints excluded: chain L residue 186 TYR Chi-restraints excluded: chain L residue 205 ASP Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 44 THR Chi-restraints excluded: chain M residue 45 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 108 VAL Chi-restraints excluded: chain M residue 111 LEU Chi-restraints excluded: chain M residue 140 THR Chi-restraints excluded: chain M residue 143 VAL Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 186 TYR Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain M residue 211 ILE Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 44 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain N residue 140 THR Chi-restraints excluded: chain N residue 143 VAL Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 44 THR Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 108 VAL Chi-restraints excluded: chain O residue 111 LEU Chi-restraints excluded: chain O residue 140 THR Chi-restraints excluded: chain O residue 143 VAL Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 186 TYR Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain O residue 211 ILE Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 44 THR Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 140 THR Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 186 TYR Chi-restraints excluded: chain Q residue 205 ASP Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 161 MET Chi-restraints excluded: chain R residue 186 TYR Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 108 VAL Chi-restraints excluded: chain S residue 186 TYR Chi-restraints excluded: chain S residue 205 ASP Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 186 TYR Chi-restraints excluded: chain U residue 205 ASP Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 44 THR Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain V residue 186 TYR Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 108 VAL Chi-restraints excluded: chain W residue 140 THR Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 44 THR Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 111 LEU Chi-restraints excluded: chain X residue 140 THR Chi-restraints excluded: chain X residue 143 VAL Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 186 TYR Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain X residue 211 ILE Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 44 THR Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 108 VAL Chi-restraints excluded: chain Y residue 140 THR Chi-restraints excluded: chain Y residue 143 VAL Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 44 THR Chi-restraints excluded: chain Z residue 61 CYS Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 108 VAL Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 140 THR Chi-restraints excluded: chain Z residue 143 VAL Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 186 TYR Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain Z residue 211 ILE Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 61 CYS Chi-restraints excluded: chain a residue 108 VAL Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 123 THR Chi-restraints excluded: chain a residue 140 THR Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 61 CYS Chi-restraints excluded: chain b residue 108 VAL Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 123 THR Chi-restraints excluded: chain b residue 140 THR Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 41 GLN Chi-restraints excluded: chain c residue 44 THR Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 140 THR Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 44 THR Chi-restraints excluded: chain d residue 61 CYS Chi-restraints excluded: chain d residue 108 VAL Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 123 THR Chi-restraints excluded: chain d residue 140 THR Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 61 CYS Chi-restraints excluded: chain e residue 108 VAL Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 123 THR Chi-restraints excluded: chain e residue 140 THR Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 140 THR Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 36 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 45 LEU Chi-restraints excluded: chain g residue 108 VAL Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain g residue 186 TYR Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 44 THR Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 108 VAL Chi-restraints excluded: chain h residue 140 THR Chi-restraints excluded: chain h residue 142 LYS Chi-restraints excluded: chain h residue 143 VAL Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 186 TYR Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain h residue 211 ILE Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 44 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 108 VAL Chi-restraints excluded: chain i residue 140 THR Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 108 VAL Chi-restraints excluded: chain j residue 140 THR Chi-restraints excluded: chain j residue 186 TYR Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 44 THR Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 108 VAL Chi-restraints excluded: chain k residue 140 THR Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 44 THR Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 108 VAL Chi-restraints excluded: chain l residue 111 LEU Chi-restraints excluded: chain l residue 140 THR Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 186 TYR Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain l residue 211 ILE Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 44 THR Chi-restraints excluded: chain m residue 45 LEU Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 186 TYR Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 41 GLN Chi-restraints excluded: chain n residue 44 THR Chi-restraints excluded: chain n residue 61 CYS Chi-restraints excluded: chain n residue 108 VAL Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 123 THR Chi-restraints excluded: chain n residue 140 THR Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 44 THR Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 61 CYS Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 111 LEU Chi-restraints excluded: chain o residue 123 THR Chi-restraints excluded: chain o residue 140 THR Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 186 TYR Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain o residue 211 ILE Chi-restraints excluded: chain p residue 36 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 45 LEU Chi-restraints excluded: chain p residue 108 VAL Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain p residue 186 TYR Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 186 TYR Chi-restraints excluded: chain q residue 205 ASP Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 108 VAL Chi-restraints excluded: chain r residue 186 TYR Chi-restraints excluded: chain r residue 205 ASP Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 186 TYR Chi-restraints excluded: chain s residue 205 ASP Chi-restraints excluded: chain s residue 211 ILE Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 44 THR Chi-restraints excluded: chain t residue 45 LEU Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 108 VAL Chi-restraints excluded: chain t residue 111 LEU Chi-restraints excluded: chain t residue 140 THR Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 186 TYR Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain t residue 211 ILE Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 44 THR Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 186 TYR Chi-restraints excluded: chain u residue 205 ASP Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 44 THR Chi-restraints excluded: chain v residue 61 CYS Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 123 THR Chi-restraints excluded: chain v residue 140 THR Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 44 THR Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 108 VAL Chi-restraints excluded: chain w residue 111 LEU Chi-restraints excluded: chain w residue 140 THR Chi-restraints excluded: chain w residue 143 VAL Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 186 TYR Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain x residue 186 TYR Chi-restraints excluded: chain x residue 205 ASP Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 41 GLN Chi-restraints excluded: chain y residue 44 THR Chi-restraints excluded: chain y residue 61 CYS Chi-restraints excluded: chain y residue 108 VAL Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 123 THR Chi-restraints excluded: chain y residue 140 THR Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 45 LEU Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 147 LEU Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 1 residue 108 VAL Chi-restraints excluded: chain 1 residue 161 MET Chi-restraints excluded: chain 1 residue 186 TYR Chi-restraints excluded: chain 1 residue 205 ASP Chi-restraints excluded: chain 1 residue 211 ILE Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 205 ASP Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 41 GLN Chi-restraints excluded: chain 3 residue 44 THR Chi-restraints excluded: chain 3 residue 61 CYS Chi-restraints excluded: chain 3 residue 108 VAL Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 123 THR Chi-restraints excluded: chain 3 residue 140 THR Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 142 LYS Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 4 residue 185 ILE Chi-restraints excluded: chain 4 residue 186 TYR Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 44 THR Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 108 VAL Chi-restraints excluded: chain 5 residue 140 THR Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 44 THR Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 108 VAL Chi-restraints excluded: chain 6 residue 140 THR Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 44 THR Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 7 residue 140 THR Chi-restraints excluded: chain 7 residue 143 VAL Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 44 THR Chi-restraints excluded: chain 8 residue 45 LEU Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 108 VAL Chi-restraints excluded: chain 8 residue 111 LEU Chi-restraints excluded: chain 8 residue 140 THR Chi-restraints excluded: chain 8 residue 142 LYS Chi-restraints excluded: chain 8 residue 143 VAL Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 186 TYR Chi-restraints excluded: chain 8 residue 205 ASP Chi-restraints excluded: chain 8 residue 211 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1104 optimal weight: 10.0000 chunk 1163 optimal weight: 10.0000 chunk 1061 optimal weight: 3.9990 chunk 1131 optimal weight: 9.9990 chunk 681 optimal weight: 3.9990 chunk 493 optimal weight: 0.0040 chunk 888 optimal weight: 0.7980 chunk 347 optimal weight: 0.0870 chunk 1022 optimal weight: 8.9990 chunk 1070 optimal weight: 2.9990 chunk 1127 optimal weight: 8.9990 overall best weight: 1.5774 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 41 GLN ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 77 HIS E 202 ASN H 77 HIS ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 202 ASN ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS a 41 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 GLN c 41 GLN d 41 GLN ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 41 GLN ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 202 ASN v 41 GLN ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 41 GLN ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 41 GLN ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 77 HIS 7 77 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8193 moved from start: 0.4223 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 114120 Z= 0.184 Angle : 0.582 7.299 157320 Z= 0.316 Chirality : 0.041 0.176 17160 Planarity : 0.003 0.035 18360 Dihedral : 18.155 88.279 20520 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 11.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.22 % Favored : 96.78 % Rotamer: Outliers : 3.23 % Allowed : 24.61 % Favored : 72.16 % 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: -1.86 (0.07), residues: 12660 helix: -2.74 (0.11), residues: 1080 sheet: -0.88 (0.06), residues: 5340 loop : -1.16 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 6 137 HIS 0.004 0.001 HIS 3 47 PHE 0.022 0.001 PHE V 128 TYR 0.018 0.001 TYR A 113 ARG 0.002 0.000 ARG W 183 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3525 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 3190 time to evaluate : 8.426 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: A 62 ASP cc_start: 0.8471 (t70) cc_final: 0.8107 (t0) REVERT: A 80 GLU cc_start: 0.8193 (tt0) cc_final: 0.7917 (tt0) REVERT: A 95 ASP cc_start: 0.9511 (t0) cc_final: 0.9297 (t0) REVERT: A 110 TRP cc_start: 0.8558 (m-10) cc_final: 0.8159 (m-10) REVERT: A 161 MET cc_start: 0.8226 (ptm) cc_final: 0.7935 (ppp) REVERT: A 182 LYS cc_start: 0.8666 (mttt) cc_final: 0.8128 (mtmt) REVERT: A 201 LYS cc_start: 0.9047 (mttt) cc_final: 0.8666 (mtmm) REVERT: B 62 ASP cc_start: 0.8489 (t0) cc_final: 0.8008 (t0) REVERT: B 80 GLU cc_start: 0.8237 (tt0) cc_final: 0.7892 (tt0) REVERT: B 84 TYR cc_start: 0.8761 (m-10) cc_final: 0.8467 (m-80) REVERT: B 110 TRP cc_start: 0.8612 (m-10) cc_final: 0.7846 (m-10) REVERT: B 161 MET cc_start: 0.8205 (ptm) cc_final: 0.7545 (ppp) REVERT: B 162 GLU cc_start: 0.8707 (pm20) cc_final: 0.8488 (pm20) REVERT: B 182 LYS cc_start: 0.8537 (mttt) cc_final: 0.7907 (mtmt) REVERT: B 189 LYS cc_start: 0.8897 (mmtp) cc_final: 0.8574 (mmmm) REVERT: B 201 LYS cc_start: 0.9152 (mttt) cc_final: 0.8736 (mtmm) REVERT: B 217 TYR cc_start: 0.9136 (m-80) cc_final: 0.8740 (m-80) REVERT: C 62 ASP cc_start: 0.8502 (t0) cc_final: 0.7975 (t0) REVERT: C 73 GLU cc_start: 0.8990 (tm-30) cc_final: 0.8778 (tm-30) REVERT: C 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7787 (tt0) REVERT: C 103 ASN cc_start: 0.9614 (p0) cc_final: 0.9407 (p0) REVERT: C 110 TRP cc_start: 0.8510 (m-10) cc_final: 0.8245 (m-10) REVERT: C 135 LYS cc_start: 0.9063 (tttt) cc_final: 0.8756 (ttmm) REVERT: C 170 ASP cc_start: 0.9056 (m-30) cc_final: 0.8806 (m-30) REVERT: C 182 LYS cc_start: 0.8729 (mttt) cc_final: 0.8239 (mtmt) REVERT: C 201 LYS cc_start: 0.9018 (mttt) cc_final: 0.8576 (mtmm) REVERT: D 34 LYS cc_start: 0.6029 (mmtp) cc_final: 0.5766 (mttt) REVERT: D 62 ASP cc_start: 0.8375 (t0) cc_final: 0.8145 (t0) REVERT: D 65 ASN cc_start: 0.9029 (t0) cc_final: 0.8395 (t0) REVERT: D 67 TYR cc_start: 0.8943 (m-80) cc_final: 0.8418 (m-10) REVERT: D 80 GLU cc_start: 0.8151 (tt0) cc_final: 0.7809 (tt0) REVERT: D 110 TRP cc_start: 0.8694 (m-10) cc_final: 0.8054 (m-10) REVERT: D 111 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8777 (tp) REVERT: D 161 MET cc_start: 0.8206 (ptm) cc_final: 0.7395 (ppp) REVERT: D 162 GLU cc_start: 0.8710 (pm20) cc_final: 0.8282 (pm20) REVERT: D 170 ASP cc_start: 0.8979 (m-30) cc_final: 0.8671 (m-30) REVERT: D 182 LYS cc_start: 0.8630 (mttt) cc_final: 0.7861 (mtmt) REVERT: D 189 LYS cc_start: 0.8796 (mmtp) cc_final: 0.8390 (mttm) REVERT: D 201 LYS cc_start: 0.9030 (mttt) cc_final: 0.8474 (mtmm) REVERT: D 202 ASN cc_start: 0.9163 (m-40) cc_final: 0.8826 (m-40) REVERT: E 34 LYS cc_start: 0.6082 (mmtp) cc_final: 0.5689 (mttt) REVERT: E 46 GLN cc_start: 0.8614 (tp-100) cc_final: 0.8237 (tm-30) REVERT: E 80 GLU cc_start: 0.8140 (tt0) cc_final: 0.7769 (tt0) REVERT: E 84 TYR cc_start: 0.8761 (m-10) cc_final: 0.8499 (m-80) REVERT: E 161 MET cc_start: 0.8325 (ptm) cc_final: 0.7714 (ppp) REVERT: E 162 GLU cc_start: 0.8791 (pm20) cc_final: 0.8493 (pm20) REVERT: E 170 ASP cc_start: 0.9067 (m-30) cc_final: 0.8794 (m-30) REVERT: E 182 LYS cc_start: 0.8516 (mttt) cc_final: 0.7807 (mtmt) REVERT: E 201 LYS cc_start: 0.9125 (mttt) cc_final: 0.8652 (mtmm) REVERT: F 62 ASP cc_start: 0.8357 (t70) cc_final: 0.7974 (t0) REVERT: F 80 GLU cc_start: 0.8167 (tt0) cc_final: 0.7882 (tt0) REVERT: F 95 ASP cc_start: 0.9505 (t0) cc_final: 0.9288 (t0) REVERT: F 110 TRP cc_start: 0.8564 (m-10) cc_final: 0.8186 (m-10) REVERT: F 161 MET cc_start: 0.8227 (ptm) cc_final: 0.7935 (ppp) REVERT: F 182 LYS cc_start: 0.8667 (mttt) cc_final: 0.8129 (mtmt) REVERT: F 201 LYS cc_start: 0.9045 (mttt) cc_final: 0.8667 (mtmm) REVERT: G 34 LYS cc_start: 0.6084 (mmtp) cc_final: 0.5684 (mttt) REVERT: G 46 GLN cc_start: 0.8605 (tp-100) cc_final: 0.8206 (tm-30) REVERT: G 80 GLU cc_start: 0.8141 (tt0) cc_final: 0.7766 (tt0) REVERT: G 84 TYR cc_start: 0.8752 (m-80) cc_final: 0.8494 (m-80) REVERT: G 161 MET cc_start: 0.8330 (ptm) cc_final: 0.7711 (ppp) REVERT: G 162 GLU cc_start: 0.8795 (pm20) cc_final: 0.8501 (pm20) REVERT: G 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8841 (m-30) REVERT: G 182 LYS cc_start: 0.8518 (mttt) cc_final: 0.7808 (mtmt) REVERT: G 186 TYR cc_start: 0.9030 (OUTLIER) cc_final: 0.8757 (t80) REVERT: G 201 LYS cc_start: 0.9092 (mttt) cc_final: 0.8617 (mtmm) REVERT: H 34 LYS cc_start: 0.6066 (mmtp) cc_final: 0.5813 (mttt) REVERT: H 62 ASP cc_start: 0.8358 (t0) cc_final: 0.8134 (t0) REVERT: H 65 ASN cc_start: 0.9012 (t0) cc_final: 0.8387 (t0) REVERT: H 67 TYR cc_start: 0.8954 (m-80) cc_final: 0.8418 (m-10) REVERT: H 80 GLU cc_start: 0.8140 (tt0) cc_final: 0.7802 (tt0) REVERT: H 110 TRP cc_start: 0.8695 (m-10) cc_final: 0.8056 (m-10) REVERT: H 161 MET cc_start: 0.8201 (ptm) cc_final: 0.7345 (ppp) REVERT: H 162 GLU cc_start: 0.8717 (pm20) cc_final: 0.7939 (pm20) REVERT: H 170 ASP cc_start: 0.8989 (m-30) cc_final: 0.8679 (m-30) REVERT: H 182 LYS cc_start: 0.8622 (mttt) cc_final: 0.7693 (ptpt) REVERT: H 189 LYS cc_start: 0.8785 (mmtp) cc_final: 0.8390 (mttm) REVERT: H 201 LYS cc_start: 0.9027 (mttt) cc_final: 0.8474 (mtmm) REVERT: H 202 ASN cc_start: 0.9146 (m-40) cc_final: 0.8814 (m-40) REVERT: I 62 ASP cc_start: 0.8494 (t0) cc_final: 0.7976 (t0) REVERT: I 73 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8776 (tm-30) REVERT: I 80 GLU cc_start: 0.8219 (tt0) cc_final: 0.7839 (tt0) REVERT: I 103 ASN cc_start: 0.9601 (p0) cc_final: 0.9381 (p0) REVERT: I 110 TRP cc_start: 0.8548 (m-10) cc_final: 0.8311 (m-10) REVERT: I 135 LYS cc_start: 0.9065 (tttt) cc_final: 0.8757 (ttmm) REVERT: I 170 ASP cc_start: 0.9051 (m-30) cc_final: 0.8798 (m-30) REVERT: I 182 LYS cc_start: 0.8735 (mttt) cc_final: 0.8251 (mtmt) REVERT: I 201 LYS cc_start: 0.9029 (mttt) cc_final: 0.8644 (mtmm) REVERT: J 62 ASP cc_start: 0.8466 (t0) cc_final: 0.7969 (t0) REVERT: J 80 GLU cc_start: 0.8246 (tt0) cc_final: 0.7906 (tt0) REVERT: J 84 TYR cc_start: 0.8808 (m-80) cc_final: 0.8459 (m-80) REVERT: J 110 TRP cc_start: 0.8623 (m-10) cc_final: 0.7821 (m-10) REVERT: J 128 PHE cc_start: 0.8877 (m-10) cc_final: 0.8543 (m-10) REVERT: J 161 MET cc_start: 0.8216 (ptm) cc_final: 0.7555 (ppp) REVERT: J 162 GLU cc_start: 0.8714 (pm20) cc_final: 0.8490 (pm20) REVERT: J 182 LYS cc_start: 0.8555 (mttt) cc_final: 0.7924 (mtmt) REVERT: J 189 LYS cc_start: 0.8893 (mmtp) cc_final: 0.8566 (mmmm) REVERT: J 201 LYS cc_start: 0.9146 (mttt) cc_final: 0.8725 (mtmm) REVERT: K 62 ASP cc_start: 0.8507 (t0) cc_final: 0.7986 (t0) REVERT: K 73 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8735 (tm-30) REVERT: K 80 GLU cc_start: 0.8181 (tt0) cc_final: 0.7765 (tt0) REVERT: K 103 ASN cc_start: 0.9612 (p0) cc_final: 0.9409 (p0) REVERT: K 110 TRP cc_start: 0.8478 (m-10) cc_final: 0.8258 (m-10) REVERT: K 135 LYS cc_start: 0.9080 (tttt) cc_final: 0.8767 (ttmm) REVERT: K 170 ASP cc_start: 0.9060 (m-30) cc_final: 0.8808 (m-30) REVERT: K 182 LYS cc_start: 0.8716 (mttt) cc_final: 0.8233 (mtmt) REVERT: K 201 LYS cc_start: 0.9014 (mttt) cc_final: 0.8601 (mtmm) REVERT: L 62 ASP cc_start: 0.8493 (t0) cc_final: 0.8009 (t0) REVERT: L 80 GLU cc_start: 0.8268 (tt0) cc_final: 0.7908 (tt0) REVERT: L 84 TYR cc_start: 0.8753 (m-10) cc_final: 0.8459 (m-80) REVERT: L 110 TRP cc_start: 0.8621 (m-10) cc_final: 0.7850 (m-10) REVERT: L 161 MET cc_start: 0.8259 (ptm) cc_final: 0.7489 (ppp) REVERT: L 162 GLU cc_start: 0.8709 (pm20) cc_final: 0.8503 (pm20) REVERT: L 170 ASP cc_start: 0.9030 (m-30) cc_final: 0.8801 (m-30) REVERT: L 182 LYS cc_start: 0.8579 (mttt) cc_final: 0.7942 (mtmt) REVERT: L 189 LYS cc_start: 0.8877 (mmtp) cc_final: 0.8535 (mmmm) REVERT: L 201 LYS cc_start: 0.9138 (mttt) cc_final: 0.8637 (mtmm) REVERT: L 217 TYR cc_start: 0.9132 (m-80) cc_final: 0.8715 (m-80) REVERT: M 34 LYS cc_start: 0.6092 (mmtp) cc_final: 0.5696 (mttt) REVERT: M 46 GLN cc_start: 0.8601 (tp-100) cc_final: 0.8199 (tm-30) REVERT: M 80 GLU cc_start: 0.8139 (tt0) cc_final: 0.7765 (tt0) REVERT: M 84 TYR cc_start: 0.8754 (m-80) cc_final: 0.8494 (m-80) REVERT: M 161 MET cc_start: 0.8332 (ptm) cc_final: 0.7707 (ppp) REVERT: M 162 GLU cc_start: 0.8800 (pm20) cc_final: 0.8505 (pm20) REVERT: M 170 ASP cc_start: 0.9061 (m-30) cc_final: 0.8785 (m-30) REVERT: M 182 LYS cc_start: 0.8504 (mttt) cc_final: 0.7794 (mtmt) REVERT: M 201 LYS cc_start: 0.9123 (mttt) cc_final: 0.8633 (mtmm) REVERT: M 202 ASN cc_start: 0.8973 (m-40) cc_final: 0.8501 (m-40) REVERT: N 34 LYS cc_start: 0.6098 (mmtp) cc_final: 0.5829 (mttt) REVERT: N 62 ASP cc_start: 0.8382 (t0) cc_final: 0.8056 (t0) REVERT: N 65 ASN cc_start: 0.9040 (t0) cc_final: 0.8440 (t0) REVERT: N 67 TYR cc_start: 0.8962 (m-80) cc_final: 0.8424 (m-10) REVERT: N 80 GLU cc_start: 0.8157 (tt0) cc_final: 0.7810 (tt0) REVERT: N 110 TRP cc_start: 0.8695 (m-10) cc_final: 0.8070 (m-10) REVERT: N 111 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8783 (tp) REVERT: N 161 MET cc_start: 0.8209 (ptm) cc_final: 0.7408 (ppp) REVERT: N 162 GLU cc_start: 0.8706 (pm20) cc_final: 0.8281 (pm20) REVERT: N 170 ASP cc_start: 0.8982 (m-30) cc_final: 0.8680 (m-30) REVERT: N 182 LYS cc_start: 0.8628 (mttt) cc_final: 0.7858 (mtmt) REVERT: N 189 LYS cc_start: 0.8785 (mmtp) cc_final: 0.8393 (mttm) REVERT: N 201 LYS cc_start: 0.9035 (mttt) cc_final: 0.8478 (mtmm) REVERT: N 202 ASN cc_start: 0.9147 (m-40) cc_final: 0.8801 (m-40) REVERT: O 34 LYS cc_start: 0.6090 (mmtp) cc_final: 0.5696 (mttt) REVERT: O 46 GLN cc_start: 0.8611 (tp-100) cc_final: 0.8233 (tm-30) REVERT: O 75 ASN cc_start: 0.9008 (m-40) cc_final: 0.8797 (m-40) REVERT: O 80 GLU cc_start: 0.8101 (tt0) cc_final: 0.7726 (tt0) REVERT: O 84 TYR cc_start: 0.8756 (m-80) cc_final: 0.8496 (m-80) REVERT: O 161 MET cc_start: 0.8341 (ptm) cc_final: 0.7709 (ppp) REVERT: O 162 GLU cc_start: 0.8800 (pm20) cc_final: 0.8497 (pm20) REVERT: O 170 ASP cc_start: 0.9075 (m-30) cc_final: 0.8830 (m-30) REVERT: O 182 LYS cc_start: 0.8489 (mttt) cc_final: 0.7784 (mtmt) REVERT: O 201 LYS cc_start: 0.9127 (mttt) cc_final: 0.8655 (mtmm) REVERT: P 34 LYS cc_start: 0.6068 (mmtp) cc_final: 0.5805 (mttt) REVERT: P 62 ASP cc_start: 0.8397 (t0) cc_final: 0.8071 (t0) REVERT: P 65 ASN cc_start: 0.9009 (t0) cc_final: 0.8388 (t0) REVERT: P 67 TYR cc_start: 0.8964 (m-80) cc_final: 0.8431 (m-10) REVERT: P 80 GLU cc_start: 0.8160 (tt0) cc_final: 0.7808 (tt0) REVERT: P 110 TRP cc_start: 0.8693 (m-10) cc_final: 0.8108 (m-10) REVERT: P 111 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8771 (tp) REVERT: P 161 MET cc_start: 0.8195 (ptm) cc_final: 0.7346 (ppp) REVERT: P 162 GLU cc_start: 0.8714 (pm20) cc_final: 0.7932 (pm20) REVERT: P 170 ASP cc_start: 0.8982 (m-30) cc_final: 0.8673 (m-30) REVERT: P 182 LYS cc_start: 0.8636 (mttt) cc_final: 0.7707 (ptpt) REVERT: P 189 LYS cc_start: 0.8786 (mmtp) cc_final: 0.8319 (mttm) REVERT: P 201 LYS cc_start: 0.9030 (mttt) cc_final: 0.8481 (mtmm) REVERT: P 202 ASN cc_start: 0.9137 (m-40) cc_final: 0.8815 (m-40) REVERT: Q 62 ASP cc_start: 0.8488 (t0) cc_final: 0.7968 (t0) REVERT: Q 80 GLU cc_start: 0.8220 (tt0) cc_final: 0.7842 (tt0) REVERT: Q 103 ASN cc_start: 0.9598 (p0) cc_final: 0.9377 (p0) REVERT: Q 110 TRP cc_start: 0.8541 (m-10) cc_final: 0.8308 (m-10) REVERT: Q 135 LYS cc_start: 0.9068 (tttt) cc_final: 0.8760 (ttmm) REVERT: Q 170 ASP cc_start: 0.9056 (m-30) cc_final: 0.8800 (m-30) REVERT: Q 182 LYS cc_start: 0.8746 (mttt) cc_final: 0.8262 (mtmt) REVERT: Q 201 LYS cc_start: 0.9034 (mttt) cc_final: 0.8655 (mtmm) REVERT: R 62 ASP cc_start: 0.8493 (t0) cc_final: 0.7989 (t0) REVERT: R 80 GLU cc_start: 0.8251 (tt0) cc_final: 0.7900 (tt0) REVERT: R 84 TYR cc_start: 0.8757 (m-10) cc_final: 0.8471 (m-80) REVERT: R 110 TRP cc_start: 0.8618 (m-10) cc_final: 0.7849 (m-10) REVERT: R 161 MET cc_start: 0.8211 (ptm) cc_final: 0.7548 (ppp) REVERT: R 162 GLU cc_start: 0.8690 (pm20) cc_final: 0.8479 (pm20) REVERT: R 182 LYS cc_start: 0.8551 (mttt) cc_final: 0.7918 (mtmt) REVERT: R 189 LYS cc_start: 0.8876 (mmtp) cc_final: 0.8543 (mmmm) REVERT: R 201 LYS cc_start: 0.9154 (mttt) cc_final: 0.8661 (mtmm) REVERT: R 217 TYR cc_start: 0.9134 (m-80) cc_final: 0.8747 (m-80) REVERT: S 62 ASP cc_start: 0.8441 (t0) cc_final: 0.7979 (t0) REVERT: S 80 GLU cc_start: 0.8256 (tt0) cc_final: 0.7905 (tt0) REVERT: S 84 TYR cc_start: 0.8771 (m-10) cc_final: 0.8488 (m-80) REVERT: S 110 TRP cc_start: 0.8600 (m-10) cc_final: 0.7815 (m-10) REVERT: S 128 PHE cc_start: 0.8858 (m-10) cc_final: 0.8544 (m-10) REVERT: S 161 MET cc_start: 0.8217 (ptm) cc_final: 0.7553 (ppp) REVERT: S 162 GLU cc_start: 0.8710 (pm20) cc_final: 0.8490 (pm20) REVERT: S 182 LYS cc_start: 0.8544 (mttt) cc_final: 0.7916 (mtmt) REVERT: S 201 LYS cc_start: 0.9143 (mttt) cc_final: 0.8705 (mtmm) REVERT: T 62 ASP cc_start: 0.8514 (t0) cc_final: 0.7996 (t0) REVERT: T 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7805 (tt0) REVERT: T 103 ASN cc_start: 0.9616 (p0) cc_final: 0.9410 (p0) REVERT: T 135 LYS cc_start: 0.9070 (tttt) cc_final: 0.8769 (ttmm) REVERT: T 182 LYS cc_start: 0.8746 (mttt) cc_final: 0.8248 (mtmt) REVERT: T 201 LYS cc_start: 0.9011 (mttt) cc_final: 0.8573 (mtmm) REVERT: U 62 ASP cc_start: 0.8456 (t0) cc_final: 0.8000 (t0) REVERT: U 80 GLU cc_start: 0.8259 (tt0) cc_final: 0.7905 (tt0) REVERT: U 84 TYR cc_start: 0.8772 (m-10) cc_final: 0.8490 (m-80) REVERT: U 110 TRP cc_start: 0.8622 (m-10) cc_final: 0.7905 (m-10) REVERT: U 161 MET cc_start: 0.8214 (ptm) cc_final: 0.7563 (ppp) REVERT: U 162 GLU cc_start: 0.8711 (pm20) cc_final: 0.8486 (pm20) REVERT: U 170 ASP cc_start: 0.9027 (m-30) cc_final: 0.8806 (m-30) REVERT: U 182 LYS cc_start: 0.8604 (mttt) cc_final: 0.7958 (mtmt) REVERT: U 189 LYS cc_start: 0.8901 (mmtp) cc_final: 0.8564 (mmmm) REVERT: U 201 LYS cc_start: 0.9141 (mttt) cc_final: 0.8713 (mtmm) REVERT: V 62 ASP cc_start: 0.8500 (t0) cc_final: 0.7975 (t0) REVERT: V 73 GLU cc_start: 0.9033 (tm-30) cc_final: 0.8746 (tm-30) REVERT: V 80 GLU cc_start: 0.8195 (tt0) cc_final: 0.7793 (tt0) REVERT: V 103 ASN cc_start: 0.9617 (p0) cc_final: 0.9412 (p0) REVERT: V 110 TRP cc_start: 0.8463 (m-10) cc_final: 0.8241 (m-10) REVERT: V 135 LYS cc_start: 0.9073 (tttt) cc_final: 0.8762 (ttmm) REVERT: V 182 LYS cc_start: 0.8718 (mttt) cc_final: 0.8222 (mtmt) REVERT: V 201 LYS cc_start: 0.9019 (mttt) cc_final: 0.8607 (mtmm) REVERT: W 34 LYS cc_start: 0.6077 (mmtp) cc_final: 0.5819 (mttt) REVERT: W 62 ASP cc_start: 0.8387 (t0) cc_final: 0.8051 (t0) REVERT: W 65 ASN cc_start: 0.9007 (t0) cc_final: 0.8388 (t0) REVERT: W 67 TYR cc_start: 0.8958 (m-80) cc_final: 0.8428 (m-10) REVERT: W 80 GLU cc_start: 0.8167 (tt0) cc_final: 0.7811 (tt0) REVERT: W 110 TRP cc_start: 0.8692 (m-10) cc_final: 0.8116 (m-10) REVERT: W 111 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8768 (tp) REVERT: W 161 MET cc_start: 0.8198 (ptm) cc_final: 0.7400 (ppp) REVERT: W 162 GLU cc_start: 0.8706 (pm20) cc_final: 0.8281 (pm20) REVERT: W 170 ASP cc_start: 0.8975 (m-30) cc_final: 0.8669 (m-30) REVERT: W 182 LYS cc_start: 0.8647 (mttt) cc_final: 0.7881 (mtmt) REVERT: W 189 LYS cc_start: 0.8788 (mmtp) cc_final: 0.8313 (mttm) REVERT: W 201 LYS cc_start: 0.9036 (mttt) cc_final: 0.8481 (mtmm) REVERT: W 202 ASN cc_start: 0.9146 (m-40) cc_final: 0.8829 (m-40) REVERT: X 34 LYS cc_start: 0.6099 (mmtp) cc_final: 0.5702 (mttt) REVERT: X 46 GLN cc_start: 0.8634 (tp-100) cc_final: 0.8239 (tm-30) REVERT: X 80 GLU cc_start: 0.8124 (tt0) cc_final: 0.7753 (tt0) REVERT: X 84 TYR cc_start: 0.8756 (m-80) cc_final: 0.8496 (m-80) REVERT: X 161 MET cc_start: 0.8338 (ptm) cc_final: 0.7715 (ppp) REVERT: X 162 GLU cc_start: 0.8791 (pm20) cc_final: 0.8493 (pm20) REVERT: X 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8834 (m-30) REVERT: X 182 LYS cc_start: 0.8532 (mttt) cc_final: 0.7824 (mtmt) REVERT: X 201 LYS cc_start: 0.9115 (mttt) cc_final: 0.8624 (mtmm) REVERT: X 202 ASN cc_start: 0.8972 (m-40) cc_final: 0.8505 (m-40) REVERT: Y 34 LYS cc_start: 0.6075 (mmtp) cc_final: 0.5807 (mttt) REVERT: Y 62 ASP cc_start: 0.8389 (t0) cc_final: 0.8055 (t0) REVERT: Y 65 ASN cc_start: 0.9006 (t0) cc_final: 0.8423 (t0) REVERT: Y 67 TYR cc_start: 0.8998 (m-80) cc_final: 0.8528 (m-10) REVERT: Y 80 GLU cc_start: 0.8153 (tt0) cc_final: 0.7801 (tt0) REVERT: Y 110 TRP cc_start: 0.8690 (m-10) cc_final: 0.8120 (m-10) REVERT: Y 111 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8772 (tp) REVERT: Y 161 MET cc_start: 0.8196 (ptm) cc_final: 0.7405 (ppp) REVERT: Y 162 GLU cc_start: 0.8710 (pm20) cc_final: 0.8275 (pm20) REVERT: Y 170 ASP cc_start: 0.8981 (m-30) cc_final: 0.8677 (m-30) REVERT: Y 182 LYS cc_start: 0.8639 (mttt) cc_final: 0.7874 (mtmt) REVERT: Y 189 LYS cc_start: 0.8784 (mmtp) cc_final: 0.8320 (mttm) REVERT: Y 201 LYS cc_start: 0.9029 (mttt) cc_final: 0.8479 (mtmm) REVERT: Y 202 ASN cc_start: 0.9132 (m-40) cc_final: 0.8787 (m-40) REVERT: Z 34 LYS cc_start: 0.6102 (mmtp) cc_final: 0.5650 (mttt) REVERT: Z 80 GLU cc_start: 0.8107 (tt0) cc_final: 0.7732 (tt0) REVERT: Z 84 TYR cc_start: 0.8769 (m-80) cc_final: 0.8507 (m-80) REVERT: Z 161 MET cc_start: 0.8328 (ptm) cc_final: 0.7702 (ppp) REVERT: Z 162 GLU cc_start: 0.8798 (pm20) cc_final: 0.8492 (pm20) REVERT: Z 170 ASP cc_start: 0.9062 (m-30) cc_final: 0.8791 (m-30) REVERT: Z 182 LYS cc_start: 0.8496 (mttt) cc_final: 0.7788 (mtmt) REVERT: Z 201 LYS cc_start: 0.9134 (mttt) cc_final: 0.8646 (mtmm) REVERT: Z 202 ASN cc_start: 0.8970 (m-40) cc_final: 0.8506 (m-40) REVERT: a 62 ASP cc_start: 0.8487 (t70) cc_final: 0.8098 (t0) REVERT: a 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7928 (tt0) REVERT: a 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9303 (t0) REVERT: a 110 TRP cc_start: 0.8556 (m-10) cc_final: 0.8143 (m-10) REVERT: a 161 MET cc_start: 0.8226 (ptm) cc_final: 0.7903 (ppp) REVERT: a 182 LYS cc_start: 0.8655 (mttt) cc_final: 0.8114 (mtmt) REVERT: a 201 LYS cc_start: 0.9056 (mttt) cc_final: 0.8672 (mtmm) REVERT: b 62 ASP cc_start: 0.8476 (t70) cc_final: 0.8107 (t0) REVERT: b 80 GLU cc_start: 0.8183 (tt0) cc_final: 0.7918 (tt0) REVERT: b 95 ASP cc_start: 0.9514 (t0) cc_final: 0.9300 (t0) REVERT: b 110 TRP cc_start: 0.8544 (m-10) cc_final: 0.8152 (m-10) REVERT: b 161 MET cc_start: 0.8242 (ptm) cc_final: 0.7931 (ppp) REVERT: b 182 LYS cc_start: 0.8647 (mttt) cc_final: 0.8105 (mtmt) REVERT: b 201 LYS cc_start: 0.9047 (mttt) cc_final: 0.8671 (mtmm) REVERT: c 62 ASP cc_start: 0.8344 (t70) cc_final: 0.7960 (t0) REVERT: c 80 GLU cc_start: 0.8161 (tt0) cc_final: 0.7880 (tt0) REVERT: c 95 ASP cc_start: 0.9511 (t0) cc_final: 0.9304 (t0) REVERT: c 110 TRP cc_start: 0.8552 (m-10) cc_final: 0.8154 (m-10) REVERT: c 161 MET cc_start: 0.8236 (ptm) cc_final: 0.7928 (ppp) REVERT: c 182 LYS cc_start: 0.8667 (mttt) cc_final: 0.8124 (mtmt) REVERT: c 201 LYS cc_start: 0.9045 (mttt) cc_final: 0.8674 (mtmm) REVERT: d 62 ASP cc_start: 0.8474 (t70) cc_final: 0.8103 (t0) REVERT: d 80 GLU cc_start: 0.8163 (tt0) cc_final: 0.7878 (tt0) REVERT: d 95 ASP cc_start: 0.9520 (t0) cc_final: 0.9300 (t0) REVERT: d 110 TRP cc_start: 0.8548 (m-10) cc_final: 0.8187 (m-10) REVERT: d 161 MET cc_start: 0.8240 (ptm) cc_final: 0.7974 (ppp) REVERT: d 162 GLU cc_start: 0.8804 (pm20) cc_final: 0.8451 (pm20) REVERT: d 182 LYS cc_start: 0.8687 (mttt) cc_final: 0.8133 (mtmt) REVERT: d 201 LYS cc_start: 0.9047 (mttt) cc_final: 0.8666 (mtmm) REVERT: e 62 ASP cc_start: 0.8482 (t70) cc_final: 0.8109 (t0) REVERT: e 80 GLU cc_start: 0.8179 (tt0) cc_final: 0.7890 (tt0) REVERT: e 95 ASP cc_start: 0.9508 (t0) cc_final: 0.9287 (t0) REVERT: e 110 TRP cc_start: 0.8538 (m-10) cc_final: 0.8178 (m-10) REVERT: e 161 MET cc_start: 0.8229 (ptm) cc_final: 0.7907 (ppp) REVERT: e 182 LYS cc_start: 0.8654 (mttt) cc_final: 0.8117 (mtmt) REVERT: e 201 LYS cc_start: 0.9070 (mttt) cc_final: 0.8679 (mtmm) REVERT: f 62 ASP cc_start: 0.8349 (t70) cc_final: 0.7960 (t0) REVERT: f 80 GLU cc_start: 0.8185 (tt0) cc_final: 0.7905 (tt0) REVERT: f 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9311 (t0) REVERT: f 110 TRP cc_start: 0.8560 (m-10) cc_final: 0.8208 (m-10) REVERT: f 161 MET cc_start: 0.8236 (ptm) cc_final: 0.7933 (ppp) REVERT: f 182 LYS cc_start: 0.8666 (mttt) cc_final: 0.8121 (mtmt) REVERT: f 201 LYS cc_start: 0.9060 (mttt) cc_final: 0.8671 (mtmm) REVERT: g 62 ASP cc_start: 0.8505 (t0) cc_final: 0.7980 (t0) REVERT: g 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7801 (tt0) REVERT: g 110 TRP cc_start: 0.8517 (m-10) cc_final: 0.8257 (m-10) REVERT: g 135 LYS cc_start: 0.9061 (tttt) cc_final: 0.8750 (ttmm) REVERT: g 170 ASP cc_start: 0.9061 (m-30) cc_final: 0.8806 (m-30) REVERT: g 182 LYS cc_start: 0.8720 (mttt) cc_final: 0.8243 (mtmt) REVERT: g 201 LYS cc_start: 0.8997 (mttt) cc_final: 0.8555 (mtmm) REVERT: h 34 LYS cc_start: 0.6111 (mmtp) cc_final: 0.5663 (mttt) REVERT: h 46 GLN cc_start: 0.8609 (tp-100) cc_final: 0.8232 (tm-30) REVERT: h 80 GLU cc_start: 0.8137 (tt0) cc_final: 0.7765 (tt0) REVERT: h 84 TYR cc_start: 0.8769 (m-80) cc_final: 0.8525 (m-80) REVERT: h 161 MET cc_start: 0.8334 (ptm) cc_final: 0.7727 (ppp) REVERT: h 162 GLU cc_start: 0.8779 (pm20) cc_final: 0.8482 (pm20) REVERT: h 170 ASP cc_start: 0.9079 (m-30) cc_final: 0.8834 (m-30) REVERT: h 182 LYS cc_start: 0.8526 (mttt) cc_final: 0.7824 (mtmt) REVERT: h 186 TYR cc_start: 0.9036 (OUTLIER) cc_final: 0.8765 (t80) REVERT: h 201 LYS cc_start: 0.9114 (mttt) cc_final: 0.8644 (mtmm) REVERT: i 34 LYS cc_start: 0.6077 (mmtp) cc_final: 0.5837 (mttt) REVERT: i 62 ASP cc_start: 0.8383 (t0) cc_final: 0.8053 (t0) REVERT: i 65 ASN cc_start: 0.8992 (t0) cc_final: 0.8368 (t0) REVERT: i 67 TYR cc_start: 0.8972 (m-80) cc_final: 0.8440 (m-10) REVERT: i 80 GLU cc_start: 0.8150 (tt0) cc_final: 0.7807 (tt0) REVERT: i 110 TRP cc_start: 0.8692 (m-10) cc_final: 0.8114 (m-10) REVERT: i 161 MET cc_start: 0.8187 (ptm) cc_final: 0.7417 (ppp) REVERT: i 162 GLU cc_start: 0.8696 (pm20) cc_final: 0.8279 (pm20) REVERT: i 170 ASP cc_start: 0.8975 (m-30) cc_final: 0.8671 (m-30) REVERT: i 182 LYS cc_start: 0.8662 (mttt) cc_final: 0.7904 (mtmt) REVERT: i 201 LYS cc_start: 0.9008 (mttt) cc_final: 0.8459 (mtmm) REVERT: i 202 ASN cc_start: 0.9139 (m-40) cc_final: 0.8788 (m-40) REVERT: j 34 LYS cc_start: 0.6073 (mmtp) cc_final: 0.5765 (mttt) REVERT: j 62 ASP cc_start: 0.8366 (t0) cc_final: 0.8047 (t0) REVERT: j 65 ASN cc_start: 0.8967 (t0) cc_final: 0.8372 (t0) REVERT: j 67 TYR cc_start: 0.8964 (m-80) cc_final: 0.8433 (m-10) REVERT: j 80 GLU cc_start: 0.8143 (tt0) cc_final: 0.7795 (tt0) REVERT: j 110 TRP cc_start: 0.8687 (m-10) cc_final: 0.8068 (m-10) REVERT: j 111 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8766 (tp) REVERT: j 161 MET cc_start: 0.8192 (ptm) cc_final: 0.7418 (ppp) REVERT: j 162 GLU cc_start: 0.8701 (pm20) cc_final: 0.8275 (pm20) REVERT: j 170 ASP cc_start: 0.8976 (m-30) cc_final: 0.8669 (m-30) REVERT: j 182 LYS cc_start: 0.8646 (mttt) cc_final: 0.7874 (mtmt) REVERT: j 189 LYS cc_start: 0.8795 (mmtp) cc_final: 0.8393 (mttm) REVERT: j 201 LYS cc_start: 0.9035 (mttt) cc_final: 0.8481 (mtmm) REVERT: j 202 ASN cc_start: 0.9137 (m-40) cc_final: 0.8790 (m-40) REVERT: k 34 LYS cc_start: 0.6081 (mmtp) cc_final: 0.5823 (mttt) REVERT: k 62 ASP cc_start: 0.8413 (t0) cc_final: 0.8094 (t0) REVERT: k 65 ASN cc_start: 0.9004 (t0) cc_final: 0.8392 (t0) REVERT: k 67 TYR cc_start: 0.8961 (m-80) cc_final: 0.8421 (m-10) REVERT: k 80 GLU cc_start: 0.8162 (tt0) cc_final: 0.7810 (tt0) REVERT: k 110 TRP cc_start: 0.8689 (m-10) cc_final: 0.8117 (m-10) REVERT: k 111 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8771 (tp) REVERT: k 161 MET cc_start: 0.8191 (ptm) cc_final: 0.7406 (ppp) REVERT: k 162 GLU cc_start: 0.8715 (pm20) cc_final: 0.8284 (pm20) REVERT: k 170 ASP cc_start: 0.8991 (m-30) cc_final: 0.8689 (m-30) REVERT: k 182 LYS cc_start: 0.8644 (mttt) cc_final: 0.7882 (mtmt) REVERT: k 189 LYS cc_start: 0.8783 (mmtp) cc_final: 0.8317 (mttm) REVERT: k 201 LYS cc_start: 0.9038 (mttt) cc_final: 0.8476 (mtmm) REVERT: k 202 ASN cc_start: 0.9136 (m-40) cc_final: 0.8796 (m-40) REVERT: l 34 LYS cc_start: 0.6092 (mmtp) cc_final: 0.5639 (mttt) REVERT: l 46 GLN cc_start: 0.8600 (tp-100) cc_final: 0.8213 (tm-30) REVERT: l 80 GLU cc_start: 0.8112 (tt0) cc_final: 0.7735 (tt0) REVERT: l 84 TYR cc_start: 0.8758 (m-80) cc_final: 0.8499 (m-80) REVERT: l 161 MET cc_start: 0.8339 (ptm) cc_final: 0.7715 (ppp) REVERT: l 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8490 (pm20) REVERT: l 170 ASP cc_start: 0.9061 (m-30) cc_final: 0.8790 (m-30) REVERT: l 182 LYS cc_start: 0.8500 (mttt) cc_final: 0.7788 (mtmt) REVERT: l 201 LYS cc_start: 0.9098 (mttt) cc_final: 0.8624 (mtmm) REVERT: m 62 ASP cc_start: 0.8483 (t0) cc_final: 0.7964 (t0) REVERT: m 73 GLU cc_start: 0.9011 (tm-30) cc_final: 0.8744 (tm-30) REVERT: m 80 GLU cc_start: 0.8212 (tt0) cc_final: 0.7827 (tt0) REVERT: m 103 ASN cc_start: 0.9598 (p0) cc_final: 0.9383 (p0) REVERT: m 110 TRP cc_start: 0.8546 (m-10) cc_final: 0.8320 (m-10) REVERT: m 135 LYS cc_start: 0.9081 (tttt) cc_final: 0.8777 (ttmm) REVERT: m 182 LYS cc_start: 0.8739 (mttt) cc_final: 0.8245 (mtmt) REVERT: m 201 LYS cc_start: 0.9023 (mttt) cc_final: 0.8599 (mtmm) REVERT: n 62 ASP cc_start: 0.8477 (t70) cc_final: 0.8109 (t0) REVERT: n 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7898 (tt0) REVERT: n 95 ASP cc_start: 0.9521 (t0) cc_final: 0.9307 (t0) REVERT: n 110 TRP cc_start: 0.8533 (m-10) cc_final: 0.8174 (m-10) REVERT: n 161 MET cc_start: 0.8232 (ptm) cc_final: 0.7911 (ppp) REVERT: n 182 LYS cc_start: 0.8659 (mttt) cc_final: 0.8118 (mtmt) REVERT: n 201 LYS cc_start: 0.9026 (mttt) cc_final: 0.8668 (mtmm) REVERT: o 34 LYS cc_start: 0.6090 (mmtp) cc_final: 0.5698 (mttt) REVERT: o 46 GLN cc_start: 0.8635 (tp-100) cc_final: 0.8232 (tm-30) REVERT: o 80 GLU cc_start: 0.8136 (tt0) cc_final: 0.7768 (tt0) REVERT: o 84 TYR cc_start: 0.8767 (m-80) cc_final: 0.8507 (m-80) REVERT: o 161 MET cc_start: 0.8327 (ptm) cc_final: 0.7712 (ppp) REVERT: o 162 GLU cc_start: 0.8790 (pm20) cc_final: 0.8485 (pm20) REVERT: o 170 ASP cc_start: 0.9067 (m-30) cc_final: 0.8789 (m-30) REVERT: o 182 LYS cc_start: 0.8524 (mttt) cc_final: 0.7818 (mtmt) REVERT: o 201 LYS cc_start: 0.9123 (mttt) cc_final: 0.8638 (mtmm) REVERT: o 202 ASN cc_start: 0.8971 (m-40) cc_final: 0.8504 (m-40) REVERT: p 62 ASP cc_start: 0.8502 (t0) cc_final: 0.7978 (t0) REVERT: p 80 GLU cc_start: 0.8233 (tt0) cc_final: 0.7805 (tt0) REVERT: p 103 ASN cc_start: 0.9618 (p0) cc_final: 0.9409 (p0) REVERT: p 110 TRP cc_start: 0.8512 (m-10) cc_final: 0.8257 (m-10) REVERT: p 135 LYS cc_start: 0.9065 (tttt) cc_final: 0.8755 (ttmm) REVERT: p 170 ASP cc_start: 0.9058 (m-30) cc_final: 0.8807 (m-30) REVERT: p 182 LYS cc_start: 0.8740 (mttt) cc_final: 0.8261 (mtmt) REVERT: p 201 LYS cc_start: 0.8999 (mttt) cc_final: 0.8564 (mtmm) REVERT: q 62 ASP cc_start: 0.8498 (t0) cc_final: 0.8016 (t0) REVERT: q 80 GLU cc_start: 0.8254 (tt0) cc_final: 0.7899 (tt0) REVERT: q 84 TYR cc_start: 0.8767 (m-10) cc_final: 0.8479 (m-80) REVERT: q 110 TRP cc_start: 0.8588 (m-10) cc_final: 0.7823 (m-10) REVERT: q 161 MET cc_start: 0.8215 (ptm) cc_final: 0.7564 (ppp) REVERT: q 162 GLU cc_start: 0.8715 (pm20) cc_final: 0.8489 (pm20) REVERT: q 182 LYS cc_start: 0.8557 (mttt) cc_final: 0.7921 (mtmt) REVERT: q 189 LYS cc_start: 0.8890 (mmtp) cc_final: 0.8566 (mmmm) REVERT: q 201 LYS cc_start: 0.9177 (mttt) cc_final: 0.8773 (mtmm) REVERT: q 217 TYR cc_start: 0.9137 (m-80) cc_final: 0.8753 (m-80) REVERT: r 62 ASP cc_start: 0.8441 (t0) cc_final: 0.7970 (t0) REVERT: r 80 GLU cc_start: 0.8260 (tt0) cc_final: 0.7902 (tt0) REVERT: r 84 TYR cc_start: 0.8739 (m-10) cc_final: 0.8453 (m-80) REVERT: r 110 TRP cc_start: 0.8604 (m-10) cc_final: 0.7885 (m-10) REVERT: r 161 MET cc_start: 0.8213 (ptm) cc_final: 0.7561 (ppp) REVERT: r 162 GLU cc_start: 0.8712 (pm20) cc_final: 0.8488 (pm20) REVERT: r 182 LYS cc_start: 0.8567 (mttt) cc_final: 0.7931 (mtmt) REVERT: r 189 LYS cc_start: 0.8894 (mmtp) cc_final: 0.8558 (mmmm) REVERT: r 201 LYS cc_start: 0.9145 (mttt) cc_final: 0.8717 (mtmm) REVERT: s 62 ASP cc_start: 0.8496 (t0) cc_final: 0.8015 (t0) REVERT: s 80 GLU cc_start: 0.8254 (tt0) cc_final: 0.7899 (tt0) REVERT: s 84 TYR cc_start: 0.8760 (m-10) cc_final: 0.8472 (m-80) REVERT: s 110 TRP cc_start: 0.8609 (m-10) cc_final: 0.7834 (m-10) REVERT: s 161 MET cc_start: 0.8212 (ptm) cc_final: 0.7558 (ppp) REVERT: s 162 GLU cc_start: 0.8715 (pm20) cc_final: 0.8490 (pm20) REVERT: s 170 ASP cc_start: 0.9022 (m-30) cc_final: 0.8803 (m-30) REVERT: s 182 LYS cc_start: 0.8610 (mttt) cc_final: 0.7967 (mtmt) REVERT: s 189 LYS cc_start: 0.8879 (mmtp) cc_final: 0.8548 (mmmm) REVERT: s 201 LYS cc_start: 0.9139 (mttt) cc_final: 0.8642 (mtmm) REVERT: s 217 TYR cc_start: 0.9138 (m-80) cc_final: 0.8735 (m-80) REVERT: t 34 LYS cc_start: 0.6093 (mmtp) cc_final: 0.5693 (mttt) REVERT: t 46 GLN cc_start: 0.8615 (tp-100) cc_final: 0.8241 (tm-30) REVERT: t 80 GLU cc_start: 0.8112 (tt0) cc_final: 0.7733 (tt0) REVERT: t 84 TYR cc_start: 0.8744 (m-80) cc_final: 0.8485 (m-80) REVERT: t 161 MET cc_start: 0.8337 (ptm) cc_final: 0.7722 (ppp) REVERT: t 162 GLU cc_start: 0.8797 (pm20) cc_final: 0.8501 (pm20) REVERT: t 170 ASP cc_start: 0.9081 (m-30) cc_final: 0.8836 (m-30) REVERT: t 182 LYS cc_start: 0.8516 (mttt) cc_final: 0.7806 (mtmt) REVERT: t 201 LYS cc_start: 0.9121 (mttt) cc_final: 0.8649 (mtmm) REVERT: u 62 ASP cc_start: 0.8482 (t0) cc_final: 0.7963 (t0) REVERT: u 73 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8771 (tm-30) REVERT: u 80 GLU cc_start: 0.8216 (tt0) cc_final: 0.7838 (tt0) REVERT: u 103 ASN cc_start: 0.9603 (p0) cc_final: 0.9386 (p0) REVERT: u 110 TRP cc_start: 0.8535 (m-10) cc_final: 0.8301 (m-10) REVERT: u 135 LYS cc_start: 0.9058 (tttt) cc_final: 0.8750 (ttmm) REVERT: u 182 LYS cc_start: 0.8738 (mttt) cc_final: 0.8241 (mtmt) REVERT: u 201 LYS cc_start: 0.9034 (mttt) cc_final: 0.8654 (mtmm) REVERT: v 62 ASP cc_start: 0.8464 (t70) cc_final: 0.8094 (t0) REVERT: v 80 GLU cc_start: 0.8160 (tt0) cc_final: 0.7896 (tt0) REVERT: v 95 ASP cc_start: 0.9505 (t0) cc_final: 0.9281 (t0) REVERT: v 110 TRP cc_start: 0.8586 (m-10) cc_final: 0.8209 (m-10) REVERT: v 161 MET cc_start: 0.8243 (ptm) cc_final: 0.7988 (ppp) REVERT: v 162 GLU cc_start: 0.8812 (pm20) cc_final: 0.8483 (pm20) REVERT: v 170 ASP cc_start: 0.9042 (m-30) cc_final: 0.8826 (m-30) REVERT: v 182 LYS cc_start: 0.8685 (mttt) cc_final: 0.8139 (mtmt) REVERT: v 201 LYS cc_start: 0.9040 (mttt) cc_final: 0.8668 (mtmm) REVERT: w 34 LYS cc_start: 0.6094 (mmtp) cc_final: 0.5640 (mttt) REVERT: w 46 GLN cc_start: 0.8620 (tp-100) cc_final: 0.8244 (tm-30) REVERT: w 80 GLU cc_start: 0.8139 (tt0) cc_final: 0.7767 (tt0) REVERT: w 84 TYR cc_start: 0.8762 (m-10) cc_final: 0.8507 (m-80) REVERT: w 161 MET cc_start: 0.8334 (ptm) cc_final: 0.7707 (ppp) REVERT: w 162 GLU cc_start: 0.8796 (pm20) cc_final: 0.8484 (pm20) REVERT: w 170 ASP cc_start: 0.9077 (m-30) cc_final: 0.8827 (m-30) REVERT: w 182 LYS cc_start: 0.8514 (mttt) cc_final: 0.7822 (mtmt) REVERT: w 186 TYR cc_start: 0.9039 (OUTLIER) cc_final: 0.8764 (t80) REVERT: w 201 LYS cc_start: 0.9108 (mttt) cc_final: 0.8637 (mtmm) REVERT: x 62 ASP cc_start: 0.8480 (t0) cc_final: 0.7966 (t0) REVERT: x 73 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8788 (tm-30) REVERT: x 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7833 (tt0) REVERT: x 103 ASN cc_start: 0.9600 (p0) cc_final: 0.9384 (p0) REVERT: x 110 TRP cc_start: 0.8556 (m-10) cc_final: 0.8319 (m-10) REVERT: x 135 LYS cc_start: 0.9064 (tttt) cc_final: 0.8760 (ttmm) REVERT: x 170 ASP cc_start: 0.9050 (m-30) cc_final: 0.8801 (m-30) REVERT: x 182 LYS cc_start: 0.8738 (mttt) cc_final: 0.8251 (mtmt) REVERT: x 201 LYS cc_start: 0.9031 (mttt) cc_final: 0.8605 (mtmm) REVERT: y 62 ASP cc_start: 0.8465 (t70) cc_final: 0.8077 (t0) REVERT: y 80 GLU cc_start: 0.8177 (tt0) cc_final: 0.7905 (tt0) REVERT: y 95 ASP cc_start: 0.9502 (t0) cc_final: 0.9279 (t0) REVERT: y 110 TRP cc_start: 0.8537 (m-10) cc_final: 0.8179 (m-10) REVERT: y 161 MET cc_start: 0.8232 (ptm) cc_final: 0.7936 (ppp) REVERT: y 182 LYS cc_start: 0.8666 (mttt) cc_final: 0.8126 (mtmt) REVERT: y 201 LYS cc_start: 0.9056 (mttt) cc_final: 0.8671 (mtmm) REVERT: z 46 GLN cc_start: 0.8407 (tm-30) cc_final: 0.8146 (tm-30) REVERT: z 62 ASP cc_start: 0.8465 (t0) cc_final: 0.8000 (t0) REVERT: z 80 GLU cc_start: 0.8256 (tt0) cc_final: 0.7901 (tt0) REVERT: z 84 TYR cc_start: 0.8784 (m-80) cc_final: 0.8438 (m-80) REVERT: z 110 TRP cc_start: 0.8594 (m-10) cc_final: 0.7866 (m-10) REVERT: z 161 MET cc_start: 0.8305 (ptm) cc_final: 0.7535 (ppp) REVERT: z 162 GLU cc_start: 0.8726 (pm20) cc_final: 0.8496 (pm20) REVERT: z 182 LYS cc_start: 0.8605 (mttt) cc_final: 0.7992 (mtmt) REVERT: z 201 LYS cc_start: 0.9153 (mttt) cc_final: 0.8734 (mtmm) REVERT: 1 62 ASP cc_start: 0.8495 (t0) cc_final: 0.7991 (t0) REVERT: 1 80 GLU cc_start: 0.8246 (tt0) cc_final: 0.7898 (tt0) REVERT: 1 84 TYR cc_start: 0.8775 (m-10) cc_final: 0.8496 (m-80) REVERT: 1 110 TRP cc_start: 0.8618 (m-10) cc_final: 0.7862 (m-10) REVERT: 1 161 MET cc_start: 0.8209 (ptm) cc_final: 0.7542 (ppp) REVERT: 1 162 GLU cc_start: 0.8703 (pm20) cc_final: 0.8488 (pm20) REVERT: 1 182 LYS cc_start: 0.8544 (mttt) cc_final: 0.7919 (mtmt) REVERT: 1 189 LYS cc_start: 0.8896 (mmtp) cc_final: 0.8571 (mmmm) REVERT: 1 201 LYS cc_start: 0.9150 (mttt) cc_final: 0.8721 (mtmm) REVERT: 1 217 TYR cc_start: 0.9142 (m-80) cc_final: 0.8754 (m-80) REVERT: 2 62 ASP cc_start: 0.8382 (t0) cc_final: 0.7914 (t0) REVERT: 2 80 GLU cc_start: 0.8258 (tt0) cc_final: 0.7899 (tt0) REVERT: 2 84 TYR cc_start: 0.8765 (m-10) cc_final: 0.8489 (m-80) REVERT: 2 110 TRP cc_start: 0.8614 (m-10) cc_final: 0.7825 (m-10) REVERT: 2 128 PHE cc_start: 0.8873 (m-10) cc_final: 0.8551 (m-10) REVERT: 2 161 MET cc_start: 0.8210 (ptm) cc_final: 0.7546 (ppp) REVERT: 2 162 GLU cc_start: 0.8690 (pm20) cc_final: 0.8475 (pm20) REVERT: 2 182 LYS cc_start: 0.8612 (mttt) cc_final: 0.8000 (mtmt) REVERT: 2 189 LYS cc_start: 0.8763 (mmtp) cc_final: 0.8529 (mmtp) REVERT: 2 201 LYS cc_start: 0.9140 (mttt) cc_final: 0.8704 (mtmm) REVERT: 3 62 ASP cc_start: 0.8502 (t70) cc_final: 0.8124 (t0) REVERT: 3 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7891 (tt0) REVERT: 3 95 ASP cc_start: 0.9501 (t0) cc_final: 0.9280 (t0) REVERT: 3 110 TRP cc_start: 0.8530 (m-10) cc_final: 0.8174 (m-10) REVERT: 3 161 MET cc_start: 0.8230 (ptm) cc_final: 0.7905 (ppp) REVERT: 3 182 LYS cc_start: 0.8651 (mttt) cc_final: 0.8116 (mtmt) REVERT: 3 201 LYS cc_start: 0.9049 (mttt) cc_final: 0.8683 (mtmm) REVERT: 4 62 ASP cc_start: 0.8482 (t0) cc_final: 0.7967 (t0) REVERT: 4 80 GLU cc_start: 0.8229 (tt0) cc_final: 0.7842 (tt0) REVERT: 4 103 ASN cc_start: 0.9592 (p0) cc_final: 0.9373 (p0) REVERT: 4 135 LYS cc_start: 0.9085 (tttt) cc_final: 0.8778 (ttmm) REVERT: 4 170 ASP cc_start: 0.9058 (m-30) cc_final: 0.8807 (m-30) REVERT: 4 182 LYS cc_start: 0.8737 (mttt) cc_final: 0.8249 (mtmt) REVERT: 4 201 LYS cc_start: 0.8999 (mttt) cc_final: 0.8588 (mtmm) REVERT: 5 34 LYS cc_start: 0.6068 (mmtp) cc_final: 0.5805 (mttt) REVERT: 5 62 ASP cc_start: 0.8401 (t0) cc_final: 0.8067 (t0) REVERT: 5 65 ASN cc_start: 0.9004 (t0) cc_final: 0.8416 (t0) REVERT: 5 67 TYR cc_start: 0.8987 (m-80) cc_final: 0.8522 (m-10) REVERT: 5 80 GLU cc_start: 0.8152 (tt0) cc_final: 0.7802 (tt0) REVERT: 5 110 TRP cc_start: 0.8687 (m-10) cc_final: 0.8121 (m-10) REVERT: 5 111 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8754 (tp) REVERT: 5 161 MET cc_start: 0.8188 (ptm) cc_final: 0.7412 (ppp) REVERT: 5 162 GLU cc_start: 0.8690 (pm20) cc_final: 0.8274 (pm20) REVERT: 5 170 ASP cc_start: 0.8971 (m-30) cc_final: 0.8665 (m-30) REVERT: 5 182 LYS cc_start: 0.8659 (mttt) cc_final: 0.7895 (mtmt) REVERT: 5 189 LYS cc_start: 0.8783 (mmtp) cc_final: 0.8322 (mttm) REVERT: 5 201 LYS cc_start: 0.9035 (mttt) cc_final: 0.8475 (mtmm) REVERT: 5 202 ASN cc_start: 0.9146 (m-40) cc_final: 0.8792 (m-40) REVERT: 6 34 LYS cc_start: 0.6076 (mmtp) cc_final: 0.5818 (mttt) REVERT: 6 62 ASP cc_start: 0.8389 (t0) cc_final: 0.8053 (t0) REVERT: 6 65 ASN cc_start: 0.9006 (t0) cc_final: 0.8425 (t0) REVERT: 6 67 TYR cc_start: 0.8986 (m-80) cc_final: 0.8516 (m-10) REVERT: 6 80 GLU cc_start: 0.8147 (tt0) cc_final: 0.7803 (tt0) REVERT: 6 110 TRP cc_start: 0.8690 (m-10) cc_final: 0.8118 (m-10) REVERT: 6 111 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8772 (tp) REVERT: 6 161 MET cc_start: 0.8187 (ptm) cc_final: 0.7344 (ppp) REVERT: 6 162 GLU cc_start: 0.8705 (pm20) cc_final: 0.7918 (pm20) REVERT: 6 170 ASP cc_start: 0.8981 (m-30) cc_final: 0.8681 (m-30) REVERT: 6 182 LYS cc_start: 0.8655 (mttt) cc_final: 0.7727 (ptpt) REVERT: 6 189 LYS cc_start: 0.8783 (mmtp) cc_final: 0.8320 (mttm) REVERT: 6 201 LYS cc_start: 0.9038 (mttt) cc_final: 0.8479 (mtmm) REVERT: 6 202 ASN cc_start: 0.9144 (m-40) cc_final: 0.8799 (m-40) REVERT: 7 34 LYS cc_start: 0.6096 (mmtp) cc_final: 0.5828 (mttt) REVERT: 7 62 ASP cc_start: 0.8356 (t0) cc_final: 0.8113 (t0) REVERT: 7 65 ASN cc_start: 0.9028 (t0) cc_final: 0.8435 (t0) REVERT: 7 67 TYR cc_start: 0.8980 (m-80) cc_final: 0.8504 (m-10) REVERT: 7 80 GLU cc_start: 0.8165 (tt0) cc_final: 0.7813 (tt0) REVERT: 7 110 TRP cc_start: 0.8691 (m-10) cc_final: 0.8053 (m-10) REVERT: 7 111 LEU cc_start: 0.9067 (OUTLIER) cc_final: 0.8768 (tp) REVERT: 7 161 MET cc_start: 0.8205 (ptm) cc_final: 0.7391 (ppp) REVERT: 7 162 GLU cc_start: 0.8718 (pm20) cc_final: 0.8284 (pm20) REVERT: 7 170 ASP cc_start: 0.8992 (m-30) cc_final: 0.8687 (m-30) REVERT: 7 182 LYS cc_start: 0.8618 (mttt) cc_final: 0.7849 (mtmt) REVERT: 7 189 LYS cc_start: 0.8791 (mmtp) cc_final: 0.8399 (mttm) REVERT: 7 201 LYS cc_start: 0.9034 (mttt) cc_final: 0.8471 (mtmm) REVERT: 7 202 ASN cc_start: 0.9157 (m-40) cc_final: 0.8811 (m-40) REVERT: 8 34 LYS cc_start: 0.6087 (mmtp) cc_final: 0.5690 (mttt) REVERT: 8 46 GLN cc_start: 0.8599 (tp-100) cc_final: 0.8213 (tm-30) REVERT: 8 75 ASN cc_start: 0.8981 (m-40) cc_final: 0.8764 (m-40) REVERT: 8 80 GLU cc_start: 0.8112 (tt0) cc_final: 0.7732 (tt0) REVERT: 8 84 TYR cc_start: 0.8746 (m-80) cc_final: 0.8484 (m-80) REVERT: 8 161 MET cc_start: 0.8331 (ptm) cc_final: 0.7706 (ppp) REVERT: 8 162 GLU cc_start: 0.8800 (pm20) cc_final: 0.8502 (pm20) REVERT: 8 170 ASP cc_start: 0.9074 (m-30) cc_final: 0.8829 (m-30) REVERT: 8 182 LYS cc_start: 0.8499 (mttt) cc_final: 0.7791 (mtmt) REVERT: 8 186 TYR cc_start: 0.9033 (OUTLIER) cc_final: 0.8755 (t80) REVERT: 8 201 LYS cc_start: 0.9092 (mttt) cc_final: 0.8618 (mtmm) outliers start: 335 outliers final: 274 residues processed: 3375 average time/residue: 0.8944 time to fit residues: 5303.2275 Evaluate side-chains 3334 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 3046 time to evaluate : 8.416 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 61 CYS Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 186 TYR Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 61 CYS Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 186 TYR Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 186 TYR Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 186 TYR Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 44 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 111 LEU Chi-restraints excluded: chain N residue 123 THR Chi-restraints excluded: chain N residue 186 TYR Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 123 THR Chi-restraints excluded: chain P residue 143 VAL Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 186 TYR Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 186 TYR Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 123 THR Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 186 TYR Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 111 LEU Chi-restraints excluded: chain W residue 123 THR Chi-restraints excluded: chain W residue 143 VAL Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 44 THR Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 123 THR Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 61 CYS Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain a residue 41 GLN Chi-restraints excluded: chain a residue 61 CYS Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 41 GLN Chi-restraints excluded: chain b residue 61 CYS Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 61 CYS Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 61 CYS Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 45 LEU Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 143 VAL Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 186 TYR Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 44 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 123 THR Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 111 LEU Chi-restraints excluded: chain j residue 123 THR Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 44 THR Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 111 LEU Chi-restraints excluded: chain k residue 123 THR Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 45 LEU Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 44 THR Chi-restraints excluded: chain m residue 45 LEU Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 61 CYS Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 61 CYS Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 45 LEU Chi-restraints excluded: chain p residue 111 LEU Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 186 TYR Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 44 THR Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 61 CYS Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 143 VAL Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 186 TYR Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 45 LEU Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain y residue 61 CYS Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 45 LEU Chi-restraints excluded: chain z residue 147 LEU Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 61 CYS Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 45 LEU Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 123 THR Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 111 LEU Chi-restraints excluded: chain 5 residue 123 THR Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 44 THR Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 111 LEU Chi-restraints excluded: chain 6 residue 123 THR Chi-restraints excluded: chain 6 residue 143 VAL Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 111 LEU Chi-restraints excluded: chain 7 residue 123 THR Chi-restraints excluded: chain 7 residue 143 VAL Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 143 VAL Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 186 TYR Chi-restraints excluded: chain 8 residue 205 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 743 optimal weight: 8.9990 chunk 1196 optimal weight: 10.0000 chunk 730 optimal weight: 20.0000 chunk 567 optimal weight: 30.0000 chunk 831 optimal weight: 8.9990 chunk 1255 optimal weight: 20.0000 chunk 1155 optimal weight: 9.9990 chunk 999 optimal weight: 0.9980 chunk 103 optimal weight: 6.9990 chunk 772 optimal weight: 10.0000 chunk 612 optimal weight: 2.9990 overall best weight: 5.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 41 GLN A 91 HIS ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 91 HIS ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 65 ASN D 77 HIS D 91 HIS ** E 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 91 HIS F 91 HIS ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 91 HIS H 77 HIS H 91 HIS ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 91 HIS ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 65 ASN ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 91 HIS ** M 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 91 HIS N 91 HIS ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 91 HIS P 91 HIS ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 91 HIS ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 91 HIS ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 91 HIS V 41 GLN ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 77 HIS W 91 HIS ** X 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 91 HIS Y 91 HIS Z 91 HIS ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 91 HIS b 91 HIS c 41 GLN c 91 HIS d 41 GLN d 91 HIS d 202 ASN e 41 GLN e 91 HIS f 91 HIS ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 65 ASN ** h 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 91 HIS i 91 HIS ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 91 HIS k 91 HIS l 91 HIS n 41 GLN n 91 HIS ** o 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 HIS ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 91 HIS ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 91 HIS ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 91 HIS ** t 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 91 HIS v 91 HIS v 202 ASN ** w 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 HIS ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 91 HIS y 41 GLN y 91 HIS ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 91 HIS ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 91 HIS ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 91 HIS 3 41 GLN 3 91 HIS ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 65 ASN 5 91 HIS 6 77 HIS 6 91 HIS 7 77 HIS 7 91 HIS ** 8 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 91 HIS Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 moved from start: 0.4103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 114120 Z= 0.346 Angle : 0.641 7.592 157320 Z= 0.351 Chirality : 0.041 0.146 17160 Planarity : 0.003 0.032 18360 Dihedral : 18.377 88.885 20520 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 14.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 3.99 % Allowed : 24.36 % Favored : 71.65 % 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: -1.99 (0.07), residues: 12660 helix: -2.85 (0.11), residues: 1080 sheet: -0.99 (0.06), residues: 5340 loop : -1.22 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP q 110 HIS 0.008 0.002 HIS x 91 PHE 0.031 0.002 PHE K 128 TYR 0.020 0.002 TYR k 90 ARG 0.004 0.001 ARG Q 183 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25320 Ramachandran restraints generated. 12660 Oldfield, 0 Emsley, 12660 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3371 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 2957 time to evaluate : 8.476 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 62 ASP cc_start: 0.8664 (t70) cc_final: 0.8221 (t0) REVERT: A 80 GLU cc_start: 0.8243 (tt0) cc_final: 0.7945 (tt0) REVERT: A 95 ASP cc_start: 0.9512 (t0) cc_final: 0.9304 (t0) REVERT: A 110 TRP cc_start: 0.8678 (m-10) cc_final: 0.8232 (m-10) REVERT: A 161 MET cc_start: 0.8285 (ptm) cc_final: 0.7942 (ppp) REVERT: A 182 LYS cc_start: 0.8642 (mttt) cc_final: 0.8131 (mtmt) REVERT: A 201 LYS cc_start: 0.9077 (mttt) cc_final: 0.8658 (mtmp) REVERT: B 62 ASP cc_start: 0.8556 (t0) cc_final: 0.8057 (t0) REVERT: B 80 GLU cc_start: 0.8260 (tt0) cc_final: 0.7921 (tt0) REVERT: B 84 TYR cc_start: 0.8857 (m-10) cc_final: 0.8657 (m-80) REVERT: B 161 MET cc_start: 0.8300 (ptm) cc_final: 0.7590 (ppp) REVERT: B 162 GLU cc_start: 0.8664 (pm20) cc_final: 0.7925 (pm20) REVERT: B 182 LYS cc_start: 0.8580 (mttt) cc_final: 0.7880 (ptpt) REVERT: B 189 LYS cc_start: 0.8970 (mmtp) cc_final: 0.8552 (mmmm) REVERT: B 201 LYS cc_start: 0.9173 (mttt) cc_final: 0.8748 (mtmm) REVERT: C 62 ASP cc_start: 0.8647 (t0) cc_final: 0.8309 (t70) REVERT: C 73 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8796 (tm-30) REVERT: C 80 GLU cc_start: 0.8230 (tt0) cc_final: 0.7815 (tt0) REVERT: C 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8790 (ttmm) REVERT: C 170 ASP cc_start: 0.9082 (m-30) cc_final: 0.8831 (m-30) REVERT: C 182 LYS cc_start: 0.8696 (mttt) cc_final: 0.8295 (mtmt) REVERT: C 201 LYS cc_start: 0.9066 (mttt) cc_final: 0.8661 (mtmm) REVERT: C 239 LYS cc_start: 0.9444 (pttt) cc_final: 0.9224 (ptmt) REVERT: D 34 LYS cc_start: 0.6172 (mmtp) cc_final: 0.5879 (mttt) REVERT: D 62 ASP cc_start: 0.8603 (t0) cc_final: 0.8274 (t0) REVERT: D 65 ASN cc_start: 0.9076 (t0) cc_final: 0.8473 (t0) REVERT: D 67 TYR cc_start: 0.9134 (m-80) cc_final: 0.8536 (m-10) REVERT: D 80 GLU cc_start: 0.8171 (tt0) cc_final: 0.7822 (tt0) REVERT: D 161 MET cc_start: 0.8303 (ptm) cc_final: 0.7469 (ppp) REVERT: D 162 GLU cc_start: 0.8640 (pm20) cc_final: 0.8187 (pm20) REVERT: D 170 ASP cc_start: 0.9009 (m-30) cc_final: 0.8712 (m-30) REVERT: D 182 LYS cc_start: 0.8577 (mttt) cc_final: 0.7794 (mtmt) REVERT: D 201 LYS cc_start: 0.9046 (mttt) cc_final: 0.8484 (mtmm) REVERT: D 202 ASN cc_start: 0.9120 (m-40) cc_final: 0.8739 (m-40) REVERT: E 34 LYS cc_start: 0.6236 (mmtp) cc_final: 0.5916 (mttt) REVERT: E 46 GLN cc_start: 0.8881 (tp-100) cc_final: 0.8444 (tm-30) REVERT: E 80 GLU cc_start: 0.8156 (tt0) cc_final: 0.7781 (tt0) REVERT: E 161 MET cc_start: 0.8378 (ptm) cc_final: 0.7699 (ppp) REVERT: E 162 GLU cc_start: 0.8765 (pm20) cc_final: 0.8467 (pm20) REVERT: E 170 ASP cc_start: 0.9092 (m-30) cc_final: 0.8812 (m-30) REVERT: E 182 LYS cc_start: 0.8511 (mttt) cc_final: 0.7863 (mtmt) REVERT: E 186 TYR cc_start: 0.9194 (OUTLIER) cc_final: 0.8869 (t80) REVERT: E 201 LYS cc_start: 0.9153 (mttt) cc_final: 0.8638 (mtmm) REVERT: F 62 ASP cc_start: 0.8602 (t70) cc_final: 0.8237 (t0) REVERT: F 80 GLU cc_start: 0.8225 (tt0) cc_final: 0.7945 (tt0) REVERT: F 95 ASP cc_start: 0.9507 (t0) cc_final: 0.9303 (t0) REVERT: F 110 TRP cc_start: 0.8697 (m-10) cc_final: 0.8341 (m-10) REVERT: F 161 MET cc_start: 0.8285 (ptm) cc_final: 0.7941 (ppp) REVERT: F 182 LYS cc_start: 0.8640 (mttt) cc_final: 0.8132 (mtmt) REVERT: F 189 LYS cc_start: 0.8913 (mmtp) cc_final: 0.8502 (mtpp) REVERT: F 201 LYS cc_start: 0.9088 (mttt) cc_final: 0.8666 (mtmp) REVERT: G 34 LYS cc_start: 0.6232 (mmtp) cc_final: 0.5912 (mttt) REVERT: G 46 GLN cc_start: 0.8876 (tp-100) cc_final: 0.8427 (tm-30) REVERT: G 80 GLU cc_start: 0.8159 (tt0) cc_final: 0.7781 (tt0) REVERT: G 161 MET cc_start: 0.8377 (ptm) cc_final: 0.7693 (ppp) REVERT: G 162 GLU cc_start: 0.8768 (pm20) cc_final: 0.8475 (pm20) REVERT: G 170 ASP cc_start: 0.9104 (m-30) cc_final: 0.8824 (m-30) REVERT: G 182 LYS cc_start: 0.8516 (mttt) cc_final: 0.7867 (mtmt) REVERT: G 186 TYR cc_start: 0.9179 (OUTLIER) cc_final: 0.8864 (t80) REVERT: G 201 LYS cc_start: 0.9139 (mttt) cc_final: 0.8633 (mtmm) REVERT: H 34 LYS cc_start: 0.6175 (mmtp) cc_final: 0.5879 (mttt) REVERT: H 62 ASP cc_start: 0.8605 (t0) cc_final: 0.8275 (t0) REVERT: H 65 ASN cc_start: 0.9059 (t0) cc_final: 0.8417 (t0) REVERT: H 67 TYR cc_start: 0.9168 (m-80) cc_final: 0.8526 (m-10) REVERT: H 80 GLU cc_start: 0.8162 (tt0) cc_final: 0.7816 (tt0) REVERT: H 161 MET cc_start: 0.8297 (ptm) cc_final: 0.7455 (ppp) REVERT: H 162 GLU cc_start: 0.8652 (pm20) cc_final: 0.8174 (pm20) REVERT: H 170 ASP cc_start: 0.9032 (m-30) cc_final: 0.8734 (m-30) REVERT: H 182 LYS cc_start: 0.8568 (mttt) cc_final: 0.7796 (mtmt) REVERT: H 201 LYS cc_start: 0.9045 (mttt) cc_final: 0.8486 (mtmm) REVERT: H 202 ASN cc_start: 0.9105 (m-40) cc_final: 0.8713 (m-40) REVERT: I 62 ASP cc_start: 0.8621 (t0) cc_final: 0.8096 (t70) REVERT: I 73 GLU cc_start: 0.9037 (tm-30) cc_final: 0.8795 (tm-30) REVERT: I 80 GLU cc_start: 0.8222 (tt0) cc_final: 0.7862 (tt0) REVERT: I 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8793 (ttmm) REVERT: I 170 ASP cc_start: 0.9080 (m-30) cc_final: 0.8830 (m-30) REVERT: I 182 LYS cc_start: 0.8707 (mttt) cc_final: 0.8300 (mtmt) REVERT: I 201 LYS cc_start: 0.9072 (mttt) cc_final: 0.8669 (mtmm) REVERT: J 62 ASP cc_start: 0.8597 (t0) cc_final: 0.8119 (t0) REVERT: J 80 GLU cc_start: 0.8321 (tt0) cc_final: 0.7974 (tt0) REVERT: J 84 TYR cc_start: 0.8834 (m-80) cc_final: 0.8554 (m-80) REVERT: J 161 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.7434 (ppp) REVERT: J 162 GLU cc_start: 0.8665 (pm20) cc_final: 0.7912 (pm20) REVERT: J 182 LYS cc_start: 0.8586 (mttt) cc_final: 0.7876 (ptpt) REVERT: J 189 LYS cc_start: 0.8983 (mmtp) cc_final: 0.8557 (mmmm) REVERT: J 201 LYS cc_start: 0.9166 (mttt) cc_final: 0.8741 (mtmm) REVERT: K 62 ASP cc_start: 0.8654 (t0) cc_final: 0.8141 (t70) REVERT: K 63 LEU cc_start: 0.9308 (tp) cc_final: 0.8976 (tt) REVERT: K 73 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8754 (tm-30) REVERT: K 80 GLU cc_start: 0.8218 (tt0) cc_final: 0.7814 (tt0) REVERT: K 135 LYS cc_start: 0.9079 (tttt) cc_final: 0.8787 (ttmm) REVERT: K 170 ASP cc_start: 0.9089 (m-30) cc_final: 0.8835 (m-30) REVERT: K 182 LYS cc_start: 0.8689 (mttt) cc_final: 0.8280 (mtmt) REVERT: K 201 LYS cc_start: 0.9061 (mttt) cc_final: 0.8643 (mtmm) REVERT: L 62 ASP cc_start: 0.8557 (t0) cc_final: 0.8057 (t0) REVERT: L 80 GLU cc_start: 0.8292 (tt0) cc_final: 0.7932 (tt0) REVERT: L 84 TYR cc_start: 0.8850 (m-10) cc_final: 0.8644 (m-80) REVERT: L 161 MET cc_start: 0.8361 (ptm) cc_final: 0.7555 (ppp) REVERT: L 162 GLU cc_start: 0.8685 (pm20) cc_final: 0.7938 (pm20) REVERT: L 170 ASP cc_start: 0.9077 (m-30) cc_final: 0.8806 (m-30) REVERT: L 182 LYS cc_start: 0.8582 (mttt) cc_final: 0.7872 (ptpt) REVERT: L 189 LYS cc_start: 0.8959 (mmtp) cc_final: 0.8527 (mmmm) REVERT: L 201 LYS cc_start: 0.9162 (mttt) cc_final: 0.8738 (mtmm) REVERT: M 34 LYS cc_start: 0.6242 (mmtp) cc_final: 0.5921 (mttt) REVERT: M 46 GLN cc_start: 0.8877 (tp-100) cc_final: 0.8431 (tm-30) REVERT: M 80 GLU cc_start: 0.8154 (tt0) cc_final: 0.7781 (tt0) REVERT: M 161 MET cc_start: 0.8380 (ptm) cc_final: 0.7686 (ppp) REVERT: M 162 GLU cc_start: 0.8778 (pm20) cc_final: 0.8479 (pm20) REVERT: M 170 ASP cc_start: 0.9099 (m-30) cc_final: 0.8814 (m-30) REVERT: M 182 LYS cc_start: 0.8504 (mttt) cc_final: 0.7854 (mtmt) REVERT: M 186 TYR cc_start: 0.9180 (OUTLIER) cc_final: 0.8867 (t80) REVERT: M 201 LYS cc_start: 0.9140 (mttt) cc_final: 0.8641 (mtmm) REVERT: M 202 ASN cc_start: 0.8946 (m-40) cc_final: 0.8431 (m-40) REVERT: N 34 LYS cc_start: 0.6188 (mmtp) cc_final: 0.5890 (mttt) REVERT: N 62 ASP cc_start: 0.8522 (t0) cc_final: 0.8206 (t0) REVERT: N 65 ASN cc_start: 0.9085 (t0) cc_final: 0.8457 (t0) REVERT: N 67 TYR cc_start: 0.9168 (m-80) cc_final: 0.8542 (m-10) REVERT: N 80 GLU cc_start: 0.8181 (tt0) cc_final: 0.7831 (tt0) REVERT: N 161 MET cc_start: 0.8304 (ptm) cc_final: 0.7481 (ppp) REVERT: N 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.8162 (pm20) REVERT: N 170 ASP cc_start: 0.9031 (m-30) cc_final: 0.8740 (m-30) REVERT: N 182 LYS cc_start: 0.8574 (mttt) cc_final: 0.7792 (mtmt) REVERT: N 201 LYS cc_start: 0.9082 (mttt) cc_final: 0.8511 (mtmm) REVERT: N 202 ASN cc_start: 0.9119 (m-40) cc_final: 0.8714 (m-40) REVERT: O 34 LYS cc_start: 0.6244 (mmtp) cc_final: 0.5923 (mttt) REVERT: O 46 GLN cc_start: 0.8883 (tp-100) cc_final: 0.8484 (tm-30) REVERT: O 67 TYR cc_start: 0.9352 (m-10) cc_final: 0.9046 (m-10) REVERT: O 80 GLU cc_start: 0.8147 (tt0) cc_final: 0.7767 (tt0) REVERT: O 161 MET cc_start: 0.8387 (ptm) cc_final: 0.7685 (ppp) REVERT: O 162 GLU cc_start: 0.8776 (pm20) cc_final: 0.8470 (pm20) REVERT: O 170 ASP cc_start: 0.9099 (m-30) cc_final: 0.8812 (m-30) REVERT: O 182 LYS cc_start: 0.8489 (mttt) cc_final: 0.7839 (mtmt) REVERT: O 186 TYR cc_start: 0.9186 (OUTLIER) cc_final: 0.8878 (t80) REVERT: O 201 LYS cc_start: 0.9157 (mttt) cc_final: 0.8642 (mtmm) REVERT: P 34 LYS cc_start: 0.6212 (mmtp) cc_final: 0.5904 (mttt) REVERT: P 62 ASP cc_start: 0.8519 (t0) cc_final: 0.8183 (t0) REVERT: P 65 ASN cc_start: 0.9061 (t0) cc_final: 0.8423 (t0) REVERT: P 67 TYR cc_start: 0.9175 (m-80) cc_final: 0.8549 (m-10) REVERT: P 80 GLU cc_start: 0.8187 (tt0) cc_final: 0.7827 (tt0) REVERT: P 161 MET cc_start: 0.8298 (ptm) cc_final: 0.7461 (ppp) REVERT: P 162 GLU cc_start: 0.8632 (pm20) cc_final: 0.8192 (pm20) REVERT: P 170 ASP cc_start: 0.9030 (m-30) cc_final: 0.8732 (m-30) REVERT: P 182 LYS cc_start: 0.8578 (mttt) cc_final: 0.7810 (mtmt) REVERT: P 189 LYS cc_start: 0.8901 (mmtp) cc_final: 0.8458 (mttm) REVERT: P 201 LYS cc_start: 0.9046 (mttt) cc_final: 0.8487 (mtmm) REVERT: P 202 ASN cc_start: 0.9110 (m-40) cc_final: 0.8731 (m-40) REVERT: Q 62 ASP cc_start: 0.8615 (t0) cc_final: 0.8091 (t70) REVERT: Q 80 GLU cc_start: 0.8249 (tt0) cc_final: 0.7888 (tt0) REVERT: Q 135 LYS cc_start: 0.9065 (tttt) cc_final: 0.8788 (ttmm) REVERT: Q 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8830 (m-30) REVERT: Q 182 LYS cc_start: 0.8716 (mttt) cc_final: 0.8315 (mtmt) REVERT: Q 201 LYS cc_start: 0.9074 (mttt) cc_final: 0.8675 (mtmm) REVERT: R 62 ASP cc_start: 0.8550 (t0) cc_final: 0.8047 (t0) REVERT: R 80 GLU cc_start: 0.8324 (tt0) cc_final: 0.7964 (tt0) REVERT: R 161 MET cc_start: 0.8321 (ptm) cc_final: 0.7623 (ppp) REVERT: R 162 GLU cc_start: 0.8661 (pm20) cc_final: 0.7916 (pm20) REVERT: R 182 LYS cc_start: 0.8588 (mttt) cc_final: 0.7884 (ptpt) REVERT: R 189 LYS cc_start: 0.8965 (mmtp) cc_final: 0.8544 (mmmm) REVERT: R 201 LYS cc_start: 0.9171 (mttt) cc_final: 0.8752 (mtmm) REVERT: S 62 ASP cc_start: 0.8498 (t0) cc_final: 0.7957 (t0) REVERT: S 80 GLU cc_start: 0.8278 (tt0) cc_final: 0.7926 (tt0) REVERT: S 84 TYR cc_start: 0.8866 (m-10) cc_final: 0.8612 (m-80) REVERT: S 161 MET cc_start: 0.8306 (OUTLIER) cc_final: 0.7584 (ppp) REVERT: S 162 GLU cc_start: 0.8676 (pm20) cc_final: 0.7943 (pm20) REVERT: S 182 LYS cc_start: 0.8579 (mttt) cc_final: 0.7870 (ptpt) REVERT: S 201 LYS cc_start: 0.9164 (mttt) cc_final: 0.8742 (mtmm) REVERT: T 62 ASP cc_start: 0.8659 (t0) cc_final: 0.8153 (t70) REVERT: T 80 GLU cc_start: 0.8272 (tt0) cc_final: 0.7860 (tt0) REVERT: T 135 LYS cc_start: 0.9073 (tttt) cc_final: 0.8795 (ttmm) REVERT: T 182 LYS cc_start: 0.8739 (mttt) cc_final: 0.8279 (mtmt) REVERT: T 201 LYS cc_start: 0.9058 (mttt) cc_final: 0.8635 (mtmm) REVERT: U 62 ASP cc_start: 0.8521 (t0) cc_final: 0.8008 (t0) REVERT: U 80 GLU cc_start: 0.8283 (tt0) cc_final: 0.7929 (tt0) REVERT: U 84 TYR cc_start: 0.8861 (m-10) cc_final: 0.8611 (m-80) REVERT: U 161 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.7443 (ppp) REVERT: U 162 GLU cc_start: 0.8668 (pm20) cc_final: 0.7907 (pm20) REVERT: U 170 ASP cc_start: 0.9075 (m-30) cc_final: 0.8813 (m-30) REVERT: U 182 LYS cc_start: 0.8601 (mttt) cc_final: 0.7880 (ptpt) REVERT: U 189 LYS cc_start: 0.8963 (mmtp) cc_final: 0.8543 (mmmm) REVERT: U 201 LYS cc_start: 0.9166 (mttt) cc_final: 0.8743 (mtmm) REVERT: V 62 ASP cc_start: 0.8649 (t0) cc_final: 0.8133 (t70) REVERT: V 63 LEU cc_start: 0.9318 (tp) cc_final: 0.8986 (tt) REVERT: V 73 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8755 (tm-30) REVERT: V 80 GLU cc_start: 0.8225 (tt0) cc_final: 0.7819 (tt0) REVERT: V 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8784 (ttmm) REVERT: V 182 LYS cc_start: 0.8710 (mttt) cc_final: 0.8290 (mtmt) REVERT: V 201 LYS cc_start: 0.9064 (mttt) cc_final: 0.8624 (mtmm) REVERT: W 34 LYS cc_start: 0.6191 (mmtp) cc_final: 0.5891 (mttt) REVERT: W 62 ASP cc_start: 0.8522 (t0) cc_final: 0.8187 (t0) REVERT: W 65 ASN cc_start: 0.9060 (t0) cc_final: 0.8421 (t0) REVERT: W 67 TYR cc_start: 0.9165 (m-80) cc_final: 0.8539 (m-10) REVERT: W 80 GLU cc_start: 0.8190 (tt0) cc_final: 0.7833 (tt0) REVERT: W 161 MET cc_start: 0.8303 (ptm) cc_final: 0.7477 (ppp) REVERT: W 162 GLU cc_start: 0.8629 (pm20) cc_final: 0.8184 (pm20) REVERT: W 170 ASP cc_start: 0.9026 (m-30) cc_final: 0.8733 (m-30) REVERT: W 182 LYS cc_start: 0.8580 (mttt) cc_final: 0.7800 (mtmt) REVERT: W 189 LYS cc_start: 0.8892 (mmtp) cc_final: 0.8454 (mttm) REVERT: W 201 LYS cc_start: 0.9053 (mttt) cc_final: 0.8492 (mtmm) REVERT: W 202 ASN cc_start: 0.9121 (m-40) cc_final: 0.8743 (m-40) REVERT: X 34 LYS cc_start: 0.6252 (mmtp) cc_final: 0.5931 (mttt) REVERT: X 46 GLN cc_start: 0.8893 (tp-100) cc_final: 0.8453 (tm-30) REVERT: X 67 TYR cc_start: 0.9309 (m-10) cc_final: 0.9006 (m-10) REVERT: X 80 GLU cc_start: 0.8152 (tt0) cc_final: 0.7781 (tt0) REVERT: X 161 MET cc_start: 0.8389 (ptm) cc_final: 0.7691 (ppp) REVERT: X 162 GLU cc_start: 0.8773 (pm20) cc_final: 0.8467 (pm20) REVERT: X 170 ASP cc_start: 0.9098 (m-30) cc_final: 0.8811 (m-30) REVERT: X 182 LYS cc_start: 0.8514 (mttt) cc_final: 0.7876 (mtmt) REVERT: X 201 LYS cc_start: 0.9140 (mttt) cc_final: 0.8643 (mtmm) REVERT: X 202 ASN cc_start: 0.8952 (m-40) cc_final: 0.8451 (m-40) REVERT: Y 34 LYS cc_start: 0.6216 (mmtp) cc_final: 0.5908 (mttt) REVERT: Y 62 ASP cc_start: 0.8521 (t0) cc_final: 0.8186 (t0) REVERT: Y 65 ASN cc_start: 0.9070 (t0) cc_final: 0.8472 (t0) REVERT: Y 67 TYR cc_start: 0.9179 (m-80) cc_final: 0.8608 (m-10) REVERT: Y 80 GLU cc_start: 0.8164 (tt0) cc_final: 0.7810 (tt0) REVERT: Y 161 MET cc_start: 0.8299 (ptm) cc_final: 0.7468 (ppp) REVERT: Y 162 GLU cc_start: 0.8657 (pm20) cc_final: 0.8176 (pm20) REVERT: Y 170 ASP cc_start: 0.9026 (m-30) cc_final: 0.8732 (m-30) REVERT: Y 182 LYS cc_start: 0.8580 (mttt) cc_final: 0.7812 (mtmt) REVERT: Y 189 LYS cc_start: 0.8887 (mmtp) cc_final: 0.8455 (mttm) REVERT: Y 201 LYS cc_start: 0.9079 (mttt) cc_final: 0.8519 (mtmm) REVERT: Y 202 ASN cc_start: 0.9111 (m-40) cc_final: 0.8695 (m-40) REVERT: Z 34 LYS cc_start: 0.6246 (mmtp) cc_final: 0.5922 (mttt) REVERT: Z 80 GLU cc_start: 0.8156 (tt0) cc_final: 0.7782 (tt0) REVERT: Z 161 MET cc_start: 0.8379 (ptm) cc_final: 0.7684 (ppp) REVERT: Z 162 GLU cc_start: 0.8769 (pm20) cc_final: 0.8465 (pm20) REVERT: Z 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8812 (m-30) REVERT: Z 182 LYS cc_start: 0.8510 (mttt) cc_final: 0.7864 (mtmt) REVERT: Z 201 LYS cc_start: 0.9148 (mttt) cc_final: 0.8653 (mtmm) REVERT: Z 202 ASN cc_start: 0.8959 (m-40) cc_final: 0.8463 (m-40) REVERT: a 62 ASP cc_start: 0.8653 (t70) cc_final: 0.8282 (t0) REVERT: a 80 GLU cc_start: 0.8243 (tt0) cc_final: 0.7941 (tt0) REVERT: a 95 ASP cc_start: 0.9502 (t0) cc_final: 0.9281 (t0) REVERT: a 161 MET cc_start: 0.8305 (ptm) cc_final: 0.7939 (ppp) REVERT: a 182 LYS cc_start: 0.8624 (mttt) cc_final: 0.8118 (mtmt) REVERT: a 201 LYS cc_start: 0.9090 (mttt) cc_final: 0.8673 (mtmm) REVERT: b 62 ASP cc_start: 0.8666 (t70) cc_final: 0.8223 (t0) REVERT: b 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7947 (tt0) REVERT: b 95 ASP cc_start: 0.9498 (t0) cc_final: 0.9277 (t0) REVERT: b 161 MET cc_start: 0.8300 (ptm) cc_final: 0.7939 (ppp) REVERT: b 182 LYS cc_start: 0.8614 (mttt) cc_final: 0.8106 (mtmt) REVERT: b 189 LYS cc_start: 0.8877 (mmtp) cc_final: 0.8467 (mtpp) REVERT: b 201 LYS cc_start: 0.9077 (mttt) cc_final: 0.8669 (mtmp) REVERT: c 62 ASP cc_start: 0.8604 (t70) cc_final: 0.8241 (t0) REVERT: c 80 GLU cc_start: 0.8203 (tt0) cc_final: 0.7921 (tt0) REVERT: c 95 ASP cc_start: 0.9485 (t0) cc_final: 0.9262 (t0) REVERT: c 161 MET cc_start: 0.8292 (ptm) cc_final: 0.7938 (ppp) REVERT: c 182 LYS cc_start: 0.8632 (mttt) cc_final: 0.8121 (mtmt) REVERT: c 201 LYS cc_start: 0.9094 (mttt) cc_final: 0.8684 (mtmm) REVERT: d 62 ASP cc_start: 0.8610 (t70) cc_final: 0.8245 (t0) REVERT: d 80 GLU cc_start: 0.8213 (tt0) cc_final: 0.7925 (tt0) REVERT: d 95 ASP cc_start: 0.9515 (t0) cc_final: 0.9304 (t0) REVERT: d 161 MET cc_start: 0.8258 (ptm) cc_final: 0.7768 (ppp) REVERT: d 182 LYS cc_start: 0.8657 (mttt) cc_final: 0.8085 (mtmt) REVERT: d 201 LYS cc_start: 0.9091 (mttt) cc_final: 0.8715 (mttp) REVERT: e 62 ASP cc_start: 0.8654 (t70) cc_final: 0.8223 (t0) REVERT: e 80 GLU cc_start: 0.8243 (tt0) cc_final: 0.7936 (tt0) REVERT: e 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9309 (t0) REVERT: e 161 MET cc_start: 0.8282 (ptm) cc_final: 0.7930 (ppp) REVERT: e 182 LYS cc_start: 0.8631 (mttt) cc_final: 0.8123 (mtmt) REVERT: f 62 ASP cc_start: 0.8599 (t70) cc_final: 0.8234 (t0) REVERT: f 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7933 (tt0) REVERT: f 95 ASP cc_start: 0.9493 (t0) cc_final: 0.9273 (t0) REVERT: f 110 TRP cc_start: 0.8687 (m-10) cc_final: 0.8281 (m-10) REVERT: f 161 MET cc_start: 0.8292 (ptm) cc_final: 0.7938 (ppp) REVERT: f 182 LYS cc_start: 0.8628 (mttt) cc_final: 0.8118 (mtmt) REVERT: f 201 LYS cc_start: 0.9096 (mttt) cc_final: 0.8683 (mtmp) REVERT: g 62 ASP cc_start: 0.8622 (t0) cc_final: 0.8277 (t70) REVERT: g 80 GLU cc_start: 0.8221 (tt0) cc_final: 0.7817 (tt0) REVERT: g 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8786 (ttmm) REVERT: g 170 ASP cc_start: 0.9088 (m-30) cc_final: 0.8834 (m-30) REVERT: g 182 LYS cc_start: 0.8706 (mttt) cc_final: 0.8291 (mtmt) REVERT: g 201 LYS cc_start: 0.9051 (mttt) cc_final: 0.8646 (mtmm) REVERT: h 34 LYS cc_start: 0.6258 (mmtp) cc_final: 0.5930 (mttt) REVERT: h 46 GLN cc_start: 0.8877 (tp-100) cc_final: 0.8417 (tm-30) REVERT: h 80 GLU cc_start: 0.8150 (tt0) cc_final: 0.7780 (tt0) REVERT: h 161 MET cc_start: 0.8387 (ptm) cc_final: 0.7707 (ppp) REVERT: h 162 GLU cc_start: 0.8758 (pm20) cc_final: 0.8463 (pm20) REVERT: h 170 ASP cc_start: 0.9079 (m-30) cc_final: 0.8807 (m-30) REVERT: h 182 LYS cc_start: 0.8513 (mttt) cc_final: 0.7861 (mtmt) REVERT: h 186 TYR cc_start: 0.9185 (OUTLIER) cc_final: 0.8871 (t80) REVERT: h 201 LYS cc_start: 0.9143 (mttt) cc_final: 0.8637 (mtmm) REVERT: i 34 LYS cc_start: 0.6199 (mmtp) cc_final: 0.5901 (mttt) REVERT: i 62 ASP cc_start: 0.8520 (t0) cc_final: 0.8188 (t0) REVERT: i 65 ASN cc_start: 0.9050 (t0) cc_final: 0.8432 (t0) REVERT: i 67 TYR cc_start: 0.9177 (m-80) cc_final: 0.8543 (m-10) REVERT: i 80 GLU cc_start: 0.8176 (tt0) cc_final: 0.7821 (tt0) REVERT: i 161 MET cc_start: 0.8294 (ptm) cc_final: 0.7477 (ppp) REVERT: i 162 GLU cc_start: 0.8640 (pm20) cc_final: 0.8171 (pm20) REVERT: i 170 ASP cc_start: 0.9024 (m-30) cc_final: 0.8732 (m-30) REVERT: i 182 LYS cc_start: 0.8609 (mttt) cc_final: 0.7844 (mtmt) REVERT: i 201 LYS cc_start: 0.9042 (mttt) cc_final: 0.8486 (mtmm) REVERT: i 202 ASN cc_start: 0.9113 (m-40) cc_final: 0.8700 (m-40) REVERT: j 34 LYS cc_start: 0.6145 (mmtp) cc_final: 0.5855 (mttt) REVERT: j 62 ASP cc_start: 0.8521 (t0) cc_final: 0.8206 (t0) REVERT: j 65 ASN cc_start: 0.9021 (t0) cc_final: 0.8405 (t0) REVERT: j 67 TYR cc_start: 0.9175 (m-80) cc_final: 0.8524 (m-10) REVERT: j 80 GLU cc_start: 0.8171 (tt0) cc_final: 0.7825 (tt0) REVERT: j 161 MET cc_start: 0.8300 (ptm) cc_final: 0.7499 (ppp) REVERT: j 162 GLU cc_start: 0.8623 (pm20) cc_final: 0.8176 (pm20) REVERT: j 170 ASP cc_start: 0.9018 (m-30) cc_final: 0.8724 (m-30) REVERT: j 182 LYS cc_start: 0.8592 (mttt) cc_final: 0.7808 (mtmt) REVERT: j 201 LYS cc_start: 0.9082 (mttt) cc_final: 0.8519 (mtmm) REVERT: j 202 ASN cc_start: 0.9111 (m-40) cc_final: 0.8702 (m-40) REVERT: k 34 LYS cc_start: 0.6191 (mmtp) cc_final: 0.5892 (mttt) REVERT: k 62 ASP cc_start: 0.8523 (t0) cc_final: 0.8189 (t0) REVERT: k 65 ASN cc_start: 0.9055 (t0) cc_final: 0.8441 (t0) REVERT: k 67 TYR cc_start: 0.9166 (m-80) cc_final: 0.8532 (m-10) REVERT: k 80 GLU cc_start: 0.8189 (tt0) cc_final: 0.7835 (tt0) REVERT: k 161 MET cc_start: 0.8305 (ptm) cc_final: 0.7469 (ppp) REVERT: k 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.8199 (pm20) REVERT: k 170 ASP cc_start: 0.9031 (m-30) cc_final: 0.8739 (m-30) REVERT: k 182 LYS cc_start: 0.8584 (mttt) cc_final: 0.7820 (mtmt) REVERT: k 189 LYS cc_start: 0.8888 (mmtp) cc_final: 0.8456 (mttm) REVERT: k 201 LYS cc_start: 0.9082 (mttt) cc_final: 0.8526 (mtmm) REVERT: k 202 ASN cc_start: 0.9121 (m-40) cc_final: 0.8718 (m-40) REVERT: l 34 LYS cc_start: 0.6168 (mmtp) cc_final: 0.5919 (mttt) REVERT: l 46 GLN cc_start: 0.8875 (tp-100) cc_final: 0.8448 (tm-30) REVERT: l 80 GLU cc_start: 0.8155 (tt0) cc_final: 0.7780 (tt0) REVERT: l 161 MET cc_start: 0.8388 (ptm) cc_final: 0.7697 (ppp) REVERT: l 162 GLU cc_start: 0.8771 (pm20) cc_final: 0.8464 (pm20) REVERT: l 170 ASP cc_start: 0.9096 (m-30) cc_final: 0.8811 (m-30) REVERT: l 182 LYS cc_start: 0.8498 (mttt) cc_final: 0.7847 (mtmt) REVERT: l 201 LYS cc_start: 0.9145 (mttt) cc_final: 0.8624 (mtmm) REVERT: m 62 ASP cc_start: 0.8589 (t0) cc_final: 0.8242 (t70) REVERT: m 73 GLU cc_start: 0.9007 (tm-30) cc_final: 0.8766 (tm-30) REVERT: m 80 GLU cc_start: 0.8209 (tt0) cc_final: 0.7845 (tt0) REVERT: m 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8797 (ttmm) REVERT: m 182 LYS cc_start: 0.8719 (mttt) cc_final: 0.8307 (mtmt) REVERT: m 201 LYS cc_start: 0.9068 (mttt) cc_final: 0.8648 (mtmm) REVERT: n 62 ASP cc_start: 0.8654 (t70) cc_final: 0.8221 (t0) REVERT: n 80 GLU cc_start: 0.8210 (tt0) cc_final: 0.7930 (tt0) REVERT: n 95 ASP cc_start: 0.9504 (t0) cc_final: 0.9282 (t0) REVERT: n 161 MET cc_start: 0.8297 (ptm) cc_final: 0.7941 (ppp) REVERT: n 182 LYS cc_start: 0.8631 (mttt) cc_final: 0.8125 (mtmt) REVERT: n 189 LYS cc_start: 0.8899 (mmtp) cc_final: 0.8478 (mtpp) REVERT: n 201 LYS cc_start: 0.9067 (mttt) cc_final: 0.8667 (mtmp) REVERT: o 34 LYS cc_start: 0.6241 (mmtp) cc_final: 0.5921 (mttt) REVERT: o 46 GLN cc_start: 0.8892 (tp-100) cc_final: 0.8461 (tm-30) REVERT: o 80 GLU cc_start: 0.8152 (tt0) cc_final: 0.7778 (tt0) REVERT: o 161 MET cc_start: 0.8376 (ptm) cc_final: 0.7696 (ppp) REVERT: o 162 GLU cc_start: 0.8766 (pm20) cc_final: 0.8460 (pm20) REVERT: o 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8805 (m-30) REVERT: o 182 LYS cc_start: 0.8511 (mttt) cc_final: 0.7874 (mtmt) REVERT: o 201 LYS cc_start: 0.9144 (mttt) cc_final: 0.8651 (mtmm) REVERT: o 202 ASN cc_start: 0.8943 (m-40) cc_final: 0.8440 (m-40) REVERT: p 62 ASP cc_start: 0.8617 (t0) cc_final: 0.8271 (t70) REVERT: p 80 GLU cc_start: 0.8221 (tt0) cc_final: 0.7820 (tt0) REVERT: p 135 LYS cc_start: 0.9076 (tttt) cc_final: 0.8791 (ttmm) REVERT: p 170 ASP cc_start: 0.9083 (m-30) cc_final: 0.8834 (m-30) REVERT: p 182 LYS cc_start: 0.8715 (mttt) cc_final: 0.8304 (mtmt) REVERT: p 201 LYS cc_start: 0.9043 (mttt) cc_final: 0.8618 (mtmm) REVERT: q 62 ASP cc_start: 0.8564 (t0) cc_final: 0.8065 (t0) REVERT: q 80 GLU cc_start: 0.8328 (tt0) cc_final: 0.7971 (tt0) REVERT: q 161 MET cc_start: 0.8310 (OUTLIER) cc_final: 0.7442 (ppp) REVERT: q 162 GLU cc_start: 0.8669 (pm20) cc_final: 0.7918 (pm20) REVERT: q 182 LYS cc_start: 0.8592 (mttt) cc_final: 0.7879 (ptpt) REVERT: q 189 LYS cc_start: 0.8965 (mmtp) cc_final: 0.8553 (mmmm) REVERT: q 201 LYS cc_start: 0.9189 (mttt) cc_final: 0.8774 (mtmm) REVERT: r 62 ASP cc_start: 0.8540 (t0) cc_final: 0.8007 (t0) REVERT: r 80 GLU cc_start: 0.8281 (tt0) cc_final: 0.7929 (tt0) REVERT: r 161 MET cc_start: 0.8312 (OUTLIER) cc_final: 0.7449 (ppp) REVERT: r 162 GLU cc_start: 0.8670 (pm20) cc_final: 0.7919 (pm20) REVERT: r 182 LYS cc_start: 0.8598 (mttt) cc_final: 0.7885 (ptpt) REVERT: r 189 LYS cc_start: 0.8962 (mmtp) cc_final: 0.8544 (mmmm) REVERT: r 201 LYS cc_start: 0.9170 (mttt) cc_final: 0.8745 (mtmm) REVERT: s 62 ASP cc_start: 0.8565 (t0) cc_final: 0.8065 (t0) REVERT: s 80 GLU cc_start: 0.8326 (tt0) cc_final: 0.7965 (tt0) REVERT: s 161 MET cc_start: 0.8309 (OUTLIER) cc_final: 0.7442 (ppp) REVERT: s 162 GLU cc_start: 0.8671 (pm20) cc_final: 0.7912 (pm20) REVERT: s 170 ASP cc_start: 0.9071 (m-30) cc_final: 0.8809 (m-30) REVERT: s 182 LYS cc_start: 0.8608 (mttt) cc_final: 0.7892 (ptpt) REVERT: s 189 LYS cc_start: 0.8967 (mmtp) cc_final: 0.8549 (mmmm) REVERT: s 201 LYS cc_start: 0.9164 (mttt) cc_final: 0.8743 (mtmm) REVERT: t 34 LYS cc_start: 0.6246 (mmtp) cc_final: 0.5912 (mttt) REVERT: t 46 GLN cc_start: 0.8875 (tp-100) cc_final: 0.8428 (tm-30) REVERT: t 80 GLU cc_start: 0.8156 (tt0) cc_final: 0.7782 (tt0) REVERT: t 161 MET cc_start: 0.8383 (ptm) cc_final: 0.7699 (ppp) REVERT: t 162 GLU cc_start: 0.8772 (pm20) cc_final: 0.8472 (pm20) REVERT: t 170 ASP cc_start: 0.9103 (m-30) cc_final: 0.8820 (m-30) REVERT: t 182 LYS cc_start: 0.8510 (mttt) cc_final: 0.7861 (mtmt) REVERT: t 186 TYR cc_start: 0.9183 (OUTLIER) cc_final: 0.8875 (t80) REVERT: t 201 LYS cc_start: 0.9147 (mttt) cc_final: 0.8685 (mtmm) REVERT: u 62 ASP cc_start: 0.8615 (t0) cc_final: 0.8091 (t70) REVERT: u 73 GLU cc_start: 0.9045 (tm-30) cc_final: 0.8801 (tm-30) REVERT: u 80 GLU cc_start: 0.8249 (tt0) cc_final: 0.7890 (tt0) REVERT: u 135 LYS cc_start: 0.9065 (tttt) cc_final: 0.8784 (ttmm) REVERT: u 182 LYS cc_start: 0.8721 (mttt) cc_final: 0.8305 (mtmt) REVERT: u 201 LYS cc_start: 0.9074 (mttt) cc_final: 0.8676 (mtmm) REVERT: v 62 ASP cc_start: 0.8658 (t70) cc_final: 0.8219 (t0) REVERT: v 80 GLU cc_start: 0.8208 (tt0) cc_final: 0.7929 (tt0) REVERT: v 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9306 (t0) REVERT: v 110 TRP cc_start: 0.8685 (m-10) cc_final: 0.8261 (m-10) REVERT: v 161 MET cc_start: 0.8254 (ptm) cc_final: 0.7780 (ppp) REVERT: v 170 ASP cc_start: 0.9064 (m-30) cc_final: 0.8842 (m-30) REVERT: v 182 LYS cc_start: 0.8648 (mttt) cc_final: 0.8093 (mtmt) REVERT: v 189 LYS cc_start: 0.8888 (mmtp) cc_final: 0.8483 (mtpp) REVERT: v 201 LYS cc_start: 0.9085 (mttt) cc_final: 0.8669 (mtmp) REVERT: w 34 LYS cc_start: 0.6246 (mmtp) cc_final: 0.5923 (mttt) REVERT: w 46 GLN cc_start: 0.8881 (tp-100) cc_final: 0.8435 (tm-30) REVERT: w 80 GLU cc_start: 0.8154 (tt0) cc_final: 0.7781 (tt0) REVERT: w 161 MET cc_start: 0.8382 (ptm) cc_final: 0.7689 (ppp) REVERT: w 162 GLU cc_start: 0.8771 (pm20) cc_final: 0.8466 (pm20) REVERT: w 170 ASP cc_start: 0.9095 (m-30) cc_final: 0.8806 (m-30) REVERT: w 182 LYS cc_start: 0.8505 (mttt) cc_final: 0.7862 (mtmt) REVERT: w 186 TYR cc_start: 0.9185 (OUTLIER) cc_final: 0.8873 (t80) REVERT: w 201 LYS cc_start: 0.9145 (mttt) cc_final: 0.8649 (mtmm) REVERT: x 62 ASP cc_start: 0.8615 (t0) cc_final: 0.8274 (t70) REVERT: x 73 GLU cc_start: 0.9048 (tm-30) cc_final: 0.8806 (tm-30) REVERT: x 80 GLU cc_start: 0.8249 (tt0) cc_final: 0.7889 (tt0) REVERT: x 135 LYS cc_start: 0.9072 (tttt) cc_final: 0.8795 (ttmm) REVERT: x 170 ASP cc_start: 0.9078 (m-30) cc_final: 0.8831 (m-30) REVERT: x 182 LYS cc_start: 0.8705 (mttt) cc_final: 0.8303 (mtmt) REVERT: x 201 LYS cc_start: 0.9073 (mttt) cc_final: 0.8650 (mtmm) REVERT: y 62 ASP cc_start: 0.8583 (t70) cc_final: 0.8224 (t0) REVERT: y 80 GLU cc_start: 0.8224 (tt0) cc_final: 0.7935 (tt0) REVERT: y 95 ASP cc_start: 0.9518 (t0) cc_final: 0.9311 (t0) REVERT: y 161 MET cc_start: 0.8285 (ptm) cc_final: 0.7934 (ppp) REVERT: y 182 LYS cc_start: 0.8634 (mttt) cc_final: 0.8125 (mtmt) REVERT: y 189 LYS cc_start: 0.8901 (mmtp) cc_final: 0.8492 (mtpp) REVERT: y 201 LYS cc_start: 0.9089 (mttt) cc_final: 0.8728 (mttp) REVERT: z 46 GLN cc_start: 0.8404 (tm-30) cc_final: 0.8075 (tm-30) REVERT: z 62 ASP cc_start: 0.8497 (t0) cc_final: 0.7963 (t0) REVERT: z 80 GLU cc_start: 0.8327 (tt0) cc_final: 0.7963 (tt0) REVERT: z 84 TYR cc_start: 0.8810 (m-80) cc_final: 0.8540 (m-80) REVERT: z 161 MET cc_start: 0.8397 (ptm) cc_final: 0.7205 (ppp) REVERT: z 162 GLU cc_start: 0.8694 (pm20) cc_final: 0.7779 (pm20) REVERT: z 182 LYS cc_start: 0.8606 (mttt) cc_final: 0.7854 (ptpt) REVERT: z 201 LYS cc_start: 0.9189 (mttt) cc_final: 0.8757 (mtmm) REVERT: z 226 LEU cc_start: 0.9290 (tp) cc_final: 0.8940 (tp) REVERT: 1 62 ASP cc_start: 0.8551 (t0) cc_final: 0.8047 (t0) REVERT: 1 80 GLU cc_start: 0.8275 (tt0) cc_final: 0.7924 (tt0) REVERT: 1 84 TYR cc_start: 0.8866 (m-10) cc_final: 0.8618 (m-80) REVERT: 1 161 MET cc_start: 0.8301 (ptm) cc_final: 0.7428 (ppp) REVERT: 1 162 GLU cc_start: 0.8678 (pm20) cc_final: 0.7907 (pm20) REVERT: 1 182 LYS cc_start: 0.8570 (mttt) cc_final: 0.7857 (ptpt) REVERT: 1 189 LYS cc_start: 0.8970 (mmtp) cc_final: 0.8549 (mmmm) REVERT: 1 201 LYS cc_start: 0.9169 (mttt) cc_final: 0.8745 (mtmm) REVERT: 2 62 ASP cc_start: 0.8475 (t0) cc_final: 0.7932 (t0) REVERT: 2 80 GLU cc_start: 0.8281 (tt0) cc_final: 0.7923 (tt0) REVERT: 2 84 TYR cc_start: 0.8862 (m-10) cc_final: 0.8609 (m-80) REVERT: 2 161 MET cc_start: 0.8290 (OUTLIER) cc_final: 0.7584 (ppp) REVERT: 2 162 GLU cc_start: 0.8670 (pm20) cc_final: 0.7931 (pm20) REVERT: 2 182 LYS cc_start: 0.8609 (mttt) cc_final: 0.7894 (ptpt) REVERT: 2 189 LYS cc_start: 0.8903 (mmtp) cc_final: 0.8690 (mmtp) REVERT: 2 201 LYS cc_start: 0.9157 (mttt) cc_final: 0.8729 (mtmm) REVERT: 3 62 ASP cc_start: 0.8649 (t70) cc_final: 0.8217 (t0) REVERT: 3 80 GLU cc_start: 0.8207 (tt0) cc_final: 0.7926 (tt0) REVERT: 3 95 ASP cc_start: 0.9519 (t0) cc_final: 0.9311 (t0) REVERT: 3 161 MET cc_start: 0.8283 (ptm) cc_final: 0.7924 (ppp) REVERT: 3 182 LYS cc_start: 0.8629 (mttt) cc_final: 0.8122 (mtmt) REVERT: 3 201 LYS cc_start: 0.9090 (mttt) cc_final: 0.8721 (mttp) REVERT: 4 62 ASP cc_start: 0.8643 (t0) cc_final: 0.8309 (t70) REVERT: 4 80 GLU cc_start: 0.8226 (tt0) cc_final: 0.7850 (tt0) REVERT: 4 135 LYS cc_start: 0.9062 (tttt) cc_final: 0.8794 (ttmm) REVERT: 4 170 ASP cc_start: 0.9087 (m-30) cc_final: 0.8837 (m-30) REVERT: 4 182 LYS cc_start: 0.8709 (mttt) cc_final: 0.8300 (mtmt) REVERT: 4 201 LYS cc_start: 0.9050 (mttt) cc_final: 0.8645 (mtmm) REVERT: 5 34 LYS cc_start: 0.6219 (mmtp) cc_final: 0.5912 (mttt) REVERT: 5 62 ASP cc_start: 0.8536 (t0) cc_final: 0.8200 (t0) REVERT: 5 65 ASN cc_start: 0.9071 (t0) cc_final: 0.8466 (t0) REVERT: 5 67 TYR cc_start: 0.9193 (m-80) cc_final: 0.8619 (m-10) REVERT: 5 80 GLU cc_start: 0.8174 (tt0) cc_final: 0.7823 (tt0) REVERT: 5 161 MET cc_start: 0.8289 (ptm) cc_final: 0.7475 (ppp) REVERT: 5 162 GLU cc_start: 0.8632 (pm20) cc_final: 0.8169 (pm20) REVERT: 5 170 ASP cc_start: 0.9024 (m-30) cc_final: 0.8728 (m-30) REVERT: 5 182 LYS cc_start: 0.8602 (mttt) cc_final: 0.7834 (mtmt) REVERT: 5 189 LYS cc_start: 0.8884 (mmtp) cc_final: 0.8453 (mttm) REVERT: 5 201 LYS cc_start: 0.9078 (mttt) cc_final: 0.8524 (mtmm) REVERT: 5 202 ASN cc_start: 0.9117 (m-40) cc_final: 0.8712 (m-40) REVERT: 6 34 LYS cc_start: 0.6186 (mmtp) cc_final: 0.5887 (mttt) REVERT: 6 62 ASP cc_start: 0.8523 (t0) cc_final: 0.8188 (t0) REVERT: 6 65 ASN cc_start: 0.9070 (t0) cc_final: 0.8478 (t0) REVERT: 6 67 TYR cc_start: 0.9195 (m-80) cc_final: 0.8622 (m-10) REVERT: 6 80 GLU cc_start: 0.8176 (tt0) cc_final: 0.7830 (tt0) REVERT: 6 161 MET cc_start: 0.8291 (ptm) cc_final: 0.7455 (ppp) REVERT: 6 162 GLU cc_start: 0.8644 (pm20) cc_final: 0.8171 (pm20) REVERT: 6 170 ASP cc_start: 0.9031 (m-30) cc_final: 0.8738 (m-30) REVERT: 6 182 LYS cc_start: 0.8599 (mttt) cc_final: 0.7833 (mtmt) REVERT: 6 189 LYS cc_start: 0.8886 (mmtp) cc_final: 0.8456 (mttm) REVERT: 6 201 LYS cc_start: 0.9080 (mttt) cc_final: 0.8527 (mtmm) REVERT: 6 202 ASN cc_start: 0.9117 (m-40) cc_final: 0.8718 (m-40) REVERT: 7 34 LYS cc_start: 0.6179 (mmtp) cc_final: 0.5880 (mttt) REVERT: 7 62 ASP cc_start: 0.8606 (t0) cc_final: 0.8277 (t0) REVERT: 7 65 ASN cc_start: 0.9097 (t0) cc_final: 0.8493 (t0) REVERT: 7 67 TYR cc_start: 0.9191 (m-80) cc_final: 0.8609 (m-10) REVERT: 7 80 GLU cc_start: 0.8187 (tt0) cc_final: 0.7831 (tt0) REVERT: 7 161 MET cc_start: 0.8306 (ptm) cc_final: 0.7466 (ppp) REVERT: 7 162 GLU cc_start: 0.8649 (pm20) cc_final: 0.8189 (pm20) REVERT: 7 170 ASP cc_start: 0.9016 (m-30) cc_final: 0.8723 (m-30) REVERT: 7 182 LYS cc_start: 0.8563 (mttt) cc_final: 0.7783 (mtmt) REVERT: 7 201 LYS cc_start: 0.9080 (mttt) cc_final: 0.8510 (mtmm) REVERT: 7 202 ASN cc_start: 0.9131 (m-40) cc_final: 0.8729 (m-40) REVERT: 8 34 LYS cc_start: 0.6235 (mmtp) cc_final: 0.5916 (mttt) REVERT: 8 46 GLN cc_start: 0.8871 (tp-100) cc_final: 0.8421 (tm-30) REVERT: 8 67 TYR cc_start: 0.9350 (m-10) cc_final: 0.9047 (m-10) REVERT: 8 80 GLU cc_start: 0.8157 (tt0) cc_final: 0.7779 (tt0) REVERT: 8 161 MET cc_start: 0.8381 (ptm) cc_final: 0.7687 (ppp) REVERT: 8 162 GLU cc_start: 0.8774 (pm20) cc_final: 0.8474 (pm20) REVERT: 8 170 ASP cc_start: 0.9098 (m-30) cc_final: 0.8815 (m-30) REVERT: 8 182 LYS cc_start: 0.8502 (mttt) cc_final: 0.7851 (mtmt) REVERT: 8 186 TYR cc_start: 0.9183 (OUTLIER) cc_final: 0.8863 (t80) REVERT: 8 201 LYS cc_start: 0.9138 (mttt) cc_final: 0.8636 (mtmm) outliers start: 414 outliers final: 354 residues processed: 3179 average time/residue: 0.8636 time to fit residues: 4825.9372 Evaluate side-chains 3296 residues out of total 10380 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 2927 time to evaluate : 8.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 ASP Chi-restraints excluded: chain A residue 41 GLN Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 167 ILE Chi-restraints excluded: chain A residue 205 ASP Chi-restraints excluded: chain B residue 36 ASP Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 108 VAL Chi-restraints excluded: chain B residue 239 LYS Chi-restraints excluded: chain C residue 36 ASP Chi-restraints excluded: chain C residue 44 THR Chi-restraints excluded: chain C residue 45 LEU Chi-restraints excluded: chain C residue 167 ILE Chi-restraints excluded: chain C residue 205 ASP Chi-restraints excluded: chain D residue 36 ASP Chi-restraints excluded: chain D residue 44 THR Chi-restraints excluded: chain D residue 45 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 108 VAL Chi-restraints excluded: chain D residue 111 LEU Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 143 VAL Chi-restraints excluded: chain D residue 186 TYR Chi-restraints excluded: chain E residue 36 ASP Chi-restraints excluded: chain E residue 45 LEU Chi-restraints excluded: chain E residue 61 CYS Chi-restraints excluded: chain E residue 86 ILE Chi-restraints excluded: chain E residue 111 LEU Chi-restraints excluded: chain E residue 143 VAL Chi-restraints excluded: chain E residue 167 ILE Chi-restraints excluded: chain E residue 186 TYR Chi-restraints excluded: chain E residue 205 ASP Chi-restraints excluded: chain F residue 36 ASP Chi-restraints excluded: chain F residue 111 LEU Chi-restraints excluded: chain F residue 167 ILE Chi-restraints excluded: chain F residue 205 ASP Chi-restraints excluded: chain G residue 36 ASP Chi-restraints excluded: chain G residue 45 LEU Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 111 LEU Chi-restraints excluded: chain G residue 143 VAL Chi-restraints excluded: chain G residue 167 ILE Chi-restraints excluded: chain G residue 186 TYR Chi-restraints excluded: chain G residue 205 ASP Chi-restraints excluded: chain H residue 36 ASP Chi-restraints excluded: chain H residue 44 THR Chi-restraints excluded: chain H residue 45 LEU Chi-restraints excluded: chain H residue 86 ILE Chi-restraints excluded: chain H residue 108 VAL Chi-restraints excluded: chain H residue 111 LEU Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain I residue 36 ASP Chi-restraints excluded: chain I residue 44 THR Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 108 VAL Chi-restraints excluded: chain I residue 167 ILE Chi-restraints excluded: chain I residue 185 ILE Chi-restraints excluded: chain J residue 36 ASP Chi-restraints excluded: chain J residue 44 THR Chi-restraints excluded: chain J residue 108 VAL Chi-restraints excluded: chain J residue 161 MET Chi-restraints excluded: chain J residue 239 LYS Chi-restraints excluded: chain K residue 36 ASP Chi-restraints excluded: chain K residue 44 THR Chi-restraints excluded: chain K residue 45 LEU Chi-restraints excluded: chain K residue 108 VAL Chi-restraints excluded: chain K residue 167 ILE Chi-restraints excluded: chain K residue 205 ASP Chi-restraints excluded: chain L residue 36 ASP Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 239 LYS Chi-restraints excluded: chain M residue 36 ASP Chi-restraints excluded: chain M residue 45 LEU Chi-restraints excluded: chain M residue 86 ILE Chi-restraints excluded: chain M residue 111 LEU Chi-restraints excluded: chain M residue 143 VAL Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 186 TYR Chi-restraints excluded: chain M residue 205 ASP Chi-restraints excluded: chain N residue 36 ASP Chi-restraints excluded: chain N residue 44 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 86 ILE Chi-restraints excluded: chain N residue 108 VAL Chi-restraints excluded: chain N residue 111 LEU Chi-restraints excluded: chain N residue 123 THR Chi-restraints excluded: chain N residue 143 VAL Chi-restraints excluded: chain N residue 186 TYR Chi-restraints excluded: chain O residue 36 ASP Chi-restraints excluded: chain O residue 45 LEU Chi-restraints excluded: chain O residue 86 ILE Chi-restraints excluded: chain O residue 111 LEU Chi-restraints excluded: chain O residue 143 VAL Chi-restraints excluded: chain O residue 167 ILE Chi-restraints excluded: chain O residue 186 TYR Chi-restraints excluded: chain O residue 205 ASP Chi-restraints excluded: chain P residue 36 ASP Chi-restraints excluded: chain P residue 45 LEU Chi-restraints excluded: chain P residue 86 ILE Chi-restraints excluded: chain P residue 111 LEU Chi-restraints excluded: chain P residue 123 THR Chi-restraints excluded: chain P residue 143 VAL Chi-restraints excluded: chain Q residue 36 ASP Chi-restraints excluded: chain Q residue 44 THR Chi-restraints excluded: chain Q residue 45 LEU Chi-restraints excluded: chain Q residue 108 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 186 TYR Chi-restraints excluded: chain R residue 36 ASP Chi-restraints excluded: chain R residue 44 THR Chi-restraints excluded: chain R residue 205 ASP Chi-restraints excluded: chain R residue 211 ILE Chi-restraints excluded: chain R residue 239 LYS Chi-restraints excluded: chain S residue 36 ASP Chi-restraints excluded: chain S residue 44 THR Chi-restraints excluded: chain S residue 161 MET Chi-restraints excluded: chain S residue 186 TYR Chi-restraints excluded: chain S residue 211 ILE Chi-restraints excluded: chain S residue 239 LYS Chi-restraints excluded: chain T residue 36 ASP Chi-restraints excluded: chain T residue 44 THR Chi-restraints excluded: chain T residue 45 LEU Chi-restraints excluded: chain T residue 108 VAL Chi-restraints excluded: chain T residue 123 THR Chi-restraints excluded: chain T residue 167 ILE Chi-restraints excluded: chain T residue 186 TYR Chi-restraints excluded: chain U residue 36 ASP Chi-restraints excluded: chain U residue 44 THR Chi-restraints excluded: chain U residue 108 VAL Chi-restraints excluded: chain U residue 161 MET Chi-restraints excluded: chain U residue 186 TYR Chi-restraints excluded: chain U residue 239 LYS Chi-restraints excluded: chain V residue 36 ASP Chi-restraints excluded: chain V residue 44 THR Chi-restraints excluded: chain V residue 45 LEU Chi-restraints excluded: chain V residue 108 VAL Chi-restraints excluded: chain V residue 167 ILE Chi-restraints excluded: chain V residue 205 ASP Chi-restraints excluded: chain W residue 36 ASP Chi-restraints excluded: chain W residue 44 THR Chi-restraints excluded: chain W residue 45 LEU Chi-restraints excluded: chain W residue 86 ILE Chi-restraints excluded: chain W residue 111 LEU Chi-restraints excluded: chain W residue 123 THR Chi-restraints excluded: chain W residue 143 VAL Chi-restraints excluded: chain X residue 36 ASP Chi-restraints excluded: chain X residue 45 LEU Chi-restraints excluded: chain X residue 75 ASN Chi-restraints excluded: chain X residue 86 ILE Chi-restraints excluded: chain X residue 143 VAL Chi-restraints excluded: chain X residue 167 ILE Chi-restraints excluded: chain X residue 205 ASP Chi-restraints excluded: chain Y residue 36 ASP Chi-restraints excluded: chain Y residue 44 THR Chi-restraints excluded: chain Y residue 45 LEU Chi-restraints excluded: chain Y residue 86 ILE Chi-restraints excluded: chain Y residue 111 LEU Chi-restraints excluded: chain Y residue 123 THR Chi-restraints excluded: chain Y residue 143 VAL Chi-restraints excluded: chain Z residue 36 ASP Chi-restraints excluded: chain Z residue 44 THR Chi-restraints excluded: chain Z residue 61 CYS Chi-restraints excluded: chain Z residue 86 ILE Chi-restraints excluded: chain Z residue 111 LEU Chi-restraints excluded: chain Z residue 143 VAL Chi-restraints excluded: chain Z residue 167 ILE Chi-restraints excluded: chain Z residue 205 ASP Chi-restraints excluded: chain a residue 36 ASP Chi-restraints excluded: chain a residue 61 CYS Chi-restraints excluded: chain a residue 111 LEU Chi-restraints excluded: chain a residue 167 ILE Chi-restraints excluded: chain a residue 205 ASP Chi-restraints excluded: chain b residue 36 ASP Chi-restraints excluded: chain b residue 111 LEU Chi-restraints excluded: chain b residue 167 ILE Chi-restraints excluded: chain b residue 205 ASP Chi-restraints excluded: chain c residue 36 ASP Chi-restraints excluded: chain c residue 41 GLN Chi-restraints excluded: chain c residue 111 LEU Chi-restraints excluded: chain c residue 167 ILE Chi-restraints excluded: chain c residue 205 ASP Chi-restraints excluded: chain d residue 36 ASP Chi-restraints excluded: chain d residue 41 GLN Chi-restraints excluded: chain d residue 61 CYS Chi-restraints excluded: chain d residue 111 LEU Chi-restraints excluded: chain d residue 167 ILE Chi-restraints excluded: chain d residue 205 ASP Chi-restraints excluded: chain e residue 36 ASP Chi-restraints excluded: chain e residue 41 GLN Chi-restraints excluded: chain e residue 111 LEU Chi-restraints excluded: chain e residue 167 ILE Chi-restraints excluded: chain e residue 205 ASP Chi-restraints excluded: chain f residue 36 ASP Chi-restraints excluded: chain f residue 44 THR Chi-restraints excluded: chain f residue 111 LEU Chi-restraints excluded: chain f residue 167 ILE Chi-restraints excluded: chain f residue 205 ASP Chi-restraints excluded: chain g residue 44 THR Chi-restraints excluded: chain g residue 45 LEU Chi-restraints excluded: chain g residue 167 ILE Chi-restraints excluded: chain h residue 36 ASP Chi-restraints excluded: chain h residue 45 LEU Chi-restraints excluded: chain h residue 86 ILE Chi-restraints excluded: chain h residue 111 LEU Chi-restraints excluded: chain h residue 143 VAL Chi-restraints excluded: chain h residue 167 ILE Chi-restraints excluded: chain h residue 186 TYR Chi-restraints excluded: chain h residue 205 ASP Chi-restraints excluded: chain h residue 211 ILE Chi-restraints excluded: chain i residue 36 ASP Chi-restraints excluded: chain i residue 44 THR Chi-restraints excluded: chain i residue 45 LEU Chi-restraints excluded: chain i residue 86 ILE Chi-restraints excluded: chain i residue 111 LEU Chi-restraints excluded: chain i residue 123 THR Chi-restraints excluded: chain i residue 143 VAL Chi-restraints excluded: chain j residue 36 ASP Chi-restraints excluded: chain j residue 44 THR Chi-restraints excluded: chain j residue 45 LEU Chi-restraints excluded: chain j residue 86 ILE Chi-restraints excluded: chain j residue 111 LEU Chi-restraints excluded: chain j residue 123 THR Chi-restraints excluded: chain j residue 143 VAL Chi-restraints excluded: chain k residue 36 ASP Chi-restraints excluded: chain k residue 44 THR Chi-restraints excluded: chain k residue 45 LEU Chi-restraints excluded: chain k residue 86 ILE Chi-restraints excluded: chain k residue 111 LEU Chi-restraints excluded: chain k residue 123 THR Chi-restraints excluded: chain k residue 143 VAL Chi-restraints excluded: chain l residue 36 ASP Chi-restraints excluded: chain l residue 45 LEU Chi-restraints excluded: chain l residue 86 ILE Chi-restraints excluded: chain l residue 111 LEU Chi-restraints excluded: chain l residue 143 VAL Chi-restraints excluded: chain l residue 167 ILE Chi-restraints excluded: chain l residue 205 ASP Chi-restraints excluded: chain m residue 36 ASP Chi-restraints excluded: chain m residue 44 THR Chi-restraints excluded: chain m residue 45 LEU Chi-restraints excluded: chain m residue 108 VAL Chi-restraints excluded: chain m residue 167 ILE Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 186 TYR Chi-restraints excluded: chain n residue 36 ASP Chi-restraints excluded: chain n residue 41 GLN Chi-restraints excluded: chain n residue 111 LEU Chi-restraints excluded: chain n residue 167 ILE Chi-restraints excluded: chain n residue 205 ASP Chi-restraints excluded: chain o residue 36 ASP Chi-restraints excluded: chain o residue 45 LEU Chi-restraints excluded: chain o residue 61 CYS Chi-restraints excluded: chain o residue 86 ILE Chi-restraints excluded: chain o residue 143 VAL Chi-restraints excluded: chain o residue 167 ILE Chi-restraints excluded: chain o residue 205 ASP Chi-restraints excluded: chain p residue 44 THR Chi-restraints excluded: chain p residue 45 LEU Chi-restraints excluded: chain p residue 167 ILE Chi-restraints excluded: chain p residue 205 ASP Chi-restraints excluded: chain q residue 36 ASP Chi-restraints excluded: chain q residue 44 THR Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 161 MET Chi-restraints excluded: chain q residue 239 LYS Chi-restraints excluded: chain r residue 36 ASP Chi-restraints excluded: chain r residue 44 THR Chi-restraints excluded: chain r residue 161 MET Chi-restraints excluded: chain r residue 186 TYR Chi-restraints excluded: chain r residue 239 LYS Chi-restraints excluded: chain s residue 36 ASP Chi-restraints excluded: chain s residue 44 THR Chi-restraints excluded: chain s residue 108 VAL Chi-restraints excluded: chain s residue 161 MET Chi-restraints excluded: chain s residue 239 LYS Chi-restraints excluded: chain t residue 36 ASP Chi-restraints excluded: chain t residue 45 LEU Chi-restraints excluded: chain t residue 86 ILE Chi-restraints excluded: chain t residue 143 VAL Chi-restraints excluded: chain t residue 167 ILE Chi-restraints excluded: chain t residue 186 TYR Chi-restraints excluded: chain t residue 205 ASP Chi-restraints excluded: chain u residue 36 ASP Chi-restraints excluded: chain u residue 44 THR Chi-restraints excluded: chain u residue 45 LEU Chi-restraints excluded: chain u residue 108 VAL Chi-restraints excluded: chain u residue 167 ILE Chi-restraints excluded: chain u residue 186 TYR Chi-restraints excluded: chain v residue 36 ASP Chi-restraints excluded: chain v residue 111 LEU Chi-restraints excluded: chain v residue 167 ILE Chi-restraints excluded: chain v residue 205 ASP Chi-restraints excluded: chain w residue 36 ASP Chi-restraints excluded: chain w residue 45 LEU Chi-restraints excluded: chain w residue 86 ILE Chi-restraints excluded: chain w residue 143 VAL Chi-restraints excluded: chain w residue 167 ILE Chi-restraints excluded: chain w residue 186 TYR Chi-restraints excluded: chain w residue 205 ASP Chi-restraints excluded: chain w residue 211 ILE Chi-restraints excluded: chain x residue 36 ASP Chi-restraints excluded: chain x residue 44 THR Chi-restraints excluded: chain x residue 108 VAL Chi-restraints excluded: chain x residue 167 ILE Chi-restraints excluded: chain y residue 36 ASP Chi-restraints excluded: chain y residue 41 GLN Chi-restraints excluded: chain y residue 61 CYS Chi-restraints excluded: chain y residue 111 LEU Chi-restraints excluded: chain y residue 167 ILE Chi-restraints excluded: chain y residue 205 ASP Chi-restraints excluded: chain z residue 36 ASP Chi-restraints excluded: chain z residue 44 THR Chi-restraints excluded: chain z residue 45 LEU Chi-restraints excluded: chain z residue 108 VAL Chi-restraints excluded: chain z residue 147 LEU Chi-restraints excluded: chain z residue 205 ASP Chi-restraints excluded: chain z residue 239 LYS Chi-restraints excluded: chain 1 residue 36 ASP Chi-restraints excluded: chain 1 residue 44 THR Chi-restraints excluded: chain 1 residue 239 LYS Chi-restraints excluded: chain 2 residue 36 ASP Chi-restraints excluded: chain 2 residue 44 THR Chi-restraints excluded: chain 2 residue 108 VAL Chi-restraints excluded: chain 2 residue 161 MET Chi-restraints excluded: chain 2 residue 239 LYS Chi-restraints excluded: chain 3 residue 36 ASP Chi-restraints excluded: chain 3 residue 41 GLN Chi-restraints excluded: chain 3 residue 45 LEU Chi-restraints excluded: chain 3 residue 111 LEU Chi-restraints excluded: chain 3 residue 167 ILE Chi-restraints excluded: chain 3 residue 205 ASP Chi-restraints excluded: chain 4 residue 36 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 108 VAL Chi-restraints excluded: chain 4 residue 123 THR Chi-restraints excluded: chain 4 residue 167 ILE Chi-restraints excluded: chain 4 residue 185 ILE Chi-restraints excluded: chain 4 residue 205 ASP Chi-restraints excluded: chain 5 residue 36 ASP Chi-restraints excluded: chain 5 residue 45 LEU Chi-restraints excluded: chain 5 residue 86 ILE Chi-restraints excluded: chain 5 residue 111 LEU Chi-restraints excluded: chain 5 residue 123 THR Chi-restraints excluded: chain 5 residue 143 VAL Chi-restraints excluded: chain 6 residue 36 ASP Chi-restraints excluded: chain 6 residue 44 THR Chi-restraints excluded: chain 6 residue 45 LEU Chi-restraints excluded: chain 6 residue 86 ILE Chi-restraints excluded: chain 6 residue 111 LEU Chi-restraints excluded: chain 6 residue 123 THR Chi-restraints excluded: chain 6 residue 143 VAL Chi-restraints excluded: chain 7 residue 36 ASP Chi-restraints excluded: chain 7 residue 45 LEU Chi-restraints excluded: chain 7 residue 86 ILE Chi-restraints excluded: chain 7 residue 108 VAL Chi-restraints excluded: chain 7 residue 111 LEU Chi-restraints excluded: chain 7 residue 123 THR Chi-restraints excluded: chain 7 residue 143 VAL Chi-restraints excluded: chain 7 residue 186 TYR Chi-restraints excluded: chain 8 residue 36 ASP Chi-restraints excluded: chain 8 residue 45 LEU Chi-restraints excluded: chain 8 residue 86 ILE Chi-restraints excluded: chain 8 residue 111 LEU Chi-restraints excluded: chain 8 residue 143 VAL Chi-restraints excluded: chain 8 residue 167 ILE Chi-restraints excluded: chain 8 residue 186 TYR Chi-restraints excluded: chain 8 residue 205 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 793 optimal weight: 10.0000 chunk 1064 optimal weight: 0.9980 chunk 306 optimal weight: 2.9990 chunk 921 optimal weight: 6.9990 chunk 147 optimal weight: 0.9980 chunk 277 optimal weight: 7.9990 chunk 1001 optimal weight: 10.0000 chunk 418 optimal weight: 7.9990 chunk 1028 optimal weight: 6.9990 chunk 126 optimal weight: 30.0000 chunk 184 optimal weight: 20.0000 overall best weight: 3.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 41 GLN ** B 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 65 ASN ** E 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 91 HIS ** G 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 65 ASN ** J 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 91 HIS ** O 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 65 ASN ** R 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 91 HIS ** T 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 91 HIS Z 91 HIS a 41 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 GLN c 41 GLN d 41 GLN e 41 GLN ** g 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 65 ASN n 41 GLN ** o 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 91 HIS ** p 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 91 HIS u 65 ASN ** w 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 HIS ** x 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 65 ASN y 41 GLN ** z 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 41 GLN ** 4 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 65 ASN ** 8 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.102020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2978 r_free = 0.2978 target = 0.071104 restraints weight = 269554.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.074079 restraints weight = 136957.760| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.076022 restraints weight = 95236.212| |-----------------------------------------------------------------------------| r_work (final): 0.3033 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7853 moved from start: 0.4111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.253 114120 Z= 0.349 Angle : 0.845 59.199 157320 Z= 0.482 Chirality : 0.041 0.440 17160 Planarity : 0.003 0.032 18360 Dihedral : 18.381 88.885 20520 Min Nonbonded Distance : 1.719 Molprobity Statistics. All-atom Clashscore : 16.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 3.95 % Allowed : 24.56 % Favored : 71.49 % Cbeta Deviations : 0.01 % 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: -2.00 (0.07), residues: 12660 helix: -2.85 (0.11), residues: 1080 sheet: -1.00 (0.06), residues: 5340 loop : -1.21 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP R 110 HIS 0.010 0.002 HIS R 231 PHE 0.024 0.002 PHE K 128 TYR 0.018 0.002 TYR b 90 ARG 0.004 0.000 ARG 4 183 =============================================================================== Job complete usr+sys time: 60281.27 seconds wall clock time: 1034 minutes 10.03 seconds (62050.03 seconds total)