Starting phenix.real_space_refine on Tue Mar 19 11:09:17 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpl_4978/03_2024/6rpl_4978.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpl_4978/03_2024/6rpl_4978.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.85 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpl_4978/03_2024/6rpl_4978.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpl_4978/03_2024/6rpl_4978.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpl_4978/03_2024/6rpl_4978.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpl_4978/03_2024/6rpl_4978.pdb" } resolution = 3.85 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= 0.002 sd= 0.033 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 60 5.16 5 C 61440 2.51 5 N 16080 2.21 5 O 16380 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "u ARG 50": "NH1" <-> "NH2" Residue "u ASP 59": "OD1" <-> "OD2" Residue "u ASP 76": "OD1" <-> "OD2" Residue "u ARG 95": "NH1" <-> "NH2" Residue "u ARG 114": "NH1" <-> "NH2" Residue "u ASP 124": "OD1" <-> "OD2" Residue "u ARG 148": "NH1" <-> "NH2" Residue "u ARG 160": "NH1" <-> "NH2" Residue "u ASP 169": "OD1" <-> "OD2" Residue "u ARG 215": "NH1" <-> "NH2" Residue "u ARG 223": "NH1" <-> "NH2" Residue "u ASP 226": "OD1" <-> "OD2" Residue "A ARG 50": "NH1" <-> "NH2" Residue "A ASP 59": "OD1" <-> "OD2" Residue "A ASP 76": "OD1" <-> "OD2" Residue "A ARG 95": "NH1" <-> "NH2" Residue "A ARG 114": "NH1" <-> "NH2" Residue "A ASP 124": "OD1" <-> "OD2" Residue "A ARG 148": "NH1" <-> "NH2" Residue "A ARG 160": "NH1" <-> "NH2" Residue "A ASP 169": "OD1" <-> "OD2" Residue "A ARG 215": "NH1" <-> "NH2" Residue "A ARG 223": "NH1" <-> "NH2" Residue "A ASP 226": "OD1" <-> "OD2" Residue "B ARG 50": "NH1" <-> "NH2" Residue "B ASP 59": "OD1" <-> "OD2" Residue "B ASP 76": "OD1" <-> "OD2" Residue "B ARG 95": "NH1" <-> "NH2" Residue "B ARG 114": "NH1" <-> "NH2" Residue "B ASP 124": "OD1" <-> "OD2" Residue "B ARG 148": "NH1" <-> "NH2" Residue "B ARG 160": "NH1" <-> "NH2" Residue "B ASP 169": "OD1" <-> "OD2" Residue "B ARG 215": "NH1" <-> "NH2" Residue "B ARG 223": "NH1" <-> "NH2" Residue "B ASP 226": "OD1" <-> "OD2" Residue "C ARG 50": "NH1" <-> "NH2" Residue "C ASP 59": "OD1" <-> "OD2" Residue "C ASP 76": "OD1" <-> "OD2" Residue "C ARG 95": "NH1" <-> "NH2" Residue "C ARG 114": "NH1" <-> "NH2" Residue "C ASP 124": "OD1" <-> "OD2" Residue "C ARG 148": "NH1" <-> "NH2" Residue "C ARG 160": "NH1" <-> "NH2" Residue "C ASP 169": "OD1" <-> "OD2" Residue "C ARG 215": "NH1" <-> "NH2" Residue "C ARG 223": "NH1" <-> "NH2" Residue "C ASP 226": "OD1" <-> "OD2" Residue "D ARG 50": "NH1" <-> "NH2" Residue "D ASP 59": "OD1" <-> "OD2" Residue "D ASP 76": "OD1" <-> "OD2" Residue "D ARG 95": "NH1" <-> "NH2" Residue "D ARG 114": "NH1" <-> "NH2" Residue "D ASP 124": "OD1" <-> "OD2" Residue "D ARG 148": "NH1" <-> "NH2" Residue "D ARG 160": "NH1" <-> "NH2" Residue "D ASP 169": "OD1" <-> "OD2" Residue "D ARG 215": "NH1" <-> "NH2" Residue "D ARG 223": "NH1" <-> "NH2" Residue "D ASP 226": "OD1" <-> "OD2" Residue "E ARG 50": "NH1" <-> "NH2" Residue "E ASP 59": "OD1" <-> "OD2" Residue "E ASP 76": "OD1" <-> "OD2" Residue "E ARG 95": "NH1" <-> "NH2" Residue "E ARG 114": "NH1" <-> "NH2" Residue "E ASP 124": "OD1" <-> "OD2" Residue "E ARG 148": "NH1" <-> "NH2" Residue "E ARG 160": "NH1" <-> "NH2" Residue "E ASP 169": "OD1" <-> "OD2" Residue "E ARG 215": "NH1" <-> "NH2" Residue "E ARG 223": "NH1" <-> "NH2" Residue "E ASP 226": "OD1" <-> "OD2" Residue "F ARG 50": "NH1" <-> "NH2" Residue "F ASP 59": "OD1" <-> "OD2" Residue "F ASP 76": "OD1" <-> "OD2" Residue "F ARG 95": "NH1" <-> "NH2" Residue "F ARG 114": "NH1" <-> "NH2" Residue "F ASP 124": "OD1" <-> "OD2" Residue "F ARG 148": "NH1" <-> "NH2" Residue "F ARG 160": "NH1" <-> "NH2" Residue "F ASP 169": "OD1" <-> "OD2" Residue "F ARG 215": "NH1" <-> "NH2" Residue "F ARG 223": "NH1" <-> "NH2" Residue "F ASP 226": "OD1" <-> "OD2" Residue "G ARG 50": "NH1" <-> "NH2" Residue "G ASP 59": "OD1" <-> "OD2" Residue "G ASP 76": "OD1" <-> "OD2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G ARG 114": "NH1" <-> "NH2" Residue "G ASP 124": "OD1" <-> "OD2" Residue "G ARG 148": "NH1" <-> "NH2" Residue "G ARG 160": "NH1" <-> "NH2" Residue "G ASP 169": "OD1" <-> "OD2" Residue "G ARG 215": "NH1" <-> "NH2" Residue "G ARG 223": "NH1" <-> "NH2" Residue "G ASP 226": "OD1" <-> "OD2" Residue "H ARG 50": "NH1" <-> "NH2" Residue "H ASP 59": "OD1" <-> "OD2" Residue "H ASP 76": "OD1" <-> "OD2" Residue "H ARG 95": "NH1" <-> "NH2" Residue "H ARG 114": "NH1" <-> "NH2" Residue "H ASP 124": "OD1" <-> "OD2" Residue "H ARG 148": "NH1" <-> "NH2" Residue "H ARG 160": "NH1" <-> "NH2" Residue "H ASP 169": "OD1" <-> "OD2" Residue "H ARG 215": "NH1" <-> "NH2" Residue "H ARG 223": "NH1" <-> "NH2" Residue "H ASP 226": "OD1" <-> "OD2" Residue "I ARG 50": "NH1" <-> "NH2" Residue "I ASP 59": "OD1" <-> "OD2" Residue "I ASP 76": "OD1" <-> "OD2" Residue "I ARG 95": "NH1" <-> "NH2" Residue "I ARG 114": "NH1" <-> "NH2" Residue "I ASP 124": "OD1" <-> "OD2" Residue "I ARG 148": "NH1" <-> "NH2" Residue "I ARG 160": "NH1" <-> "NH2" Residue "I ASP 169": "OD1" <-> "OD2" Residue "I ARG 215": "NH1" <-> "NH2" Residue "I ARG 223": "NH1" <-> "NH2" Residue "I ASP 226": "OD1" <-> "OD2" Residue "J ARG 50": "NH1" <-> "NH2" Residue "J ASP 59": "OD1" <-> "OD2" Residue "J ASP 76": "OD1" <-> "OD2" Residue "J ARG 95": "NH1" <-> "NH2" Residue "J ARG 114": "NH1" <-> "NH2" Residue "J ASP 124": "OD1" <-> "OD2" Residue "J ARG 148": "NH1" <-> "NH2" Residue "J ARG 160": "NH1" <-> "NH2" Residue "J ASP 169": "OD1" <-> "OD2" Residue "J ARG 215": "NH1" <-> "NH2" Residue "J ARG 223": "NH1" <-> "NH2" Residue "J ASP 226": "OD1" <-> "OD2" Residue "K ARG 50": "NH1" <-> "NH2" Residue "K ASP 59": "OD1" <-> "OD2" Residue "K ASP 76": "OD1" <-> "OD2" Residue "K ARG 95": "NH1" <-> "NH2" Residue "K ARG 114": "NH1" <-> "NH2" Residue "K ASP 124": "OD1" <-> "OD2" Residue "K ARG 148": "NH1" <-> "NH2" Residue "K ARG 160": "NH1" <-> "NH2" Residue "K ASP 169": "OD1" <-> "OD2" Residue "K ARG 215": "NH1" <-> "NH2" Residue "K ARG 223": "NH1" <-> "NH2" Residue "K ASP 226": "OD1" <-> "OD2" Residue "L ARG 50": "NH1" <-> "NH2" Residue "L ASP 59": "OD1" <-> "OD2" Residue "L ASP 76": "OD1" <-> "OD2" Residue "L ARG 95": "NH1" <-> "NH2" Residue "L ARG 114": "NH1" <-> "NH2" Residue "L ASP 124": "OD1" <-> "OD2" Residue "L ARG 148": "NH1" <-> "NH2" Residue "L ARG 160": "NH1" <-> "NH2" Residue "L ASP 169": "OD1" <-> "OD2" Residue "L ARG 215": "NH1" <-> "NH2" Residue "L ARG 223": "NH1" <-> "NH2" Residue "L ASP 226": "OD1" <-> "OD2" Residue "M ARG 50": "NH1" <-> "NH2" Residue "M ASP 59": "OD1" <-> "OD2" Residue "M ASP 76": "OD1" <-> "OD2" Residue "M ARG 95": "NH1" <-> "NH2" Residue "M ARG 114": "NH1" <-> "NH2" Residue "M ASP 124": "OD1" <-> "OD2" Residue "M ARG 148": "NH1" <-> "NH2" Residue "M ARG 160": "NH1" <-> "NH2" Residue "M ASP 169": "OD1" <-> "OD2" Residue "M ARG 215": "NH1" <-> "NH2" Residue "M ARG 223": "NH1" <-> "NH2" Residue "M ASP 226": "OD1" <-> "OD2" Residue "N ARG 50": "NH1" <-> "NH2" Residue "N ASP 59": "OD1" <-> "OD2" Residue "N ASP 76": "OD1" <-> "OD2" Residue "N ARG 95": "NH1" <-> "NH2" Residue "N ARG 114": "NH1" <-> "NH2" Residue "N ASP 124": "OD1" <-> "OD2" Residue "N ARG 148": "NH1" <-> "NH2" Residue "N ARG 160": "NH1" <-> "NH2" Residue "N ASP 169": "OD1" <-> "OD2" Residue "N ARG 215": "NH1" <-> "NH2" Residue "N ARG 223": "NH1" <-> "NH2" Residue "N ASP 226": "OD1" <-> "OD2" Residue "O ARG 50": "NH1" <-> "NH2" Residue "O ASP 59": "OD1" <-> "OD2" Residue "O ASP 76": "OD1" <-> "OD2" Residue "O ARG 95": "NH1" <-> "NH2" Residue "O ARG 114": "NH1" <-> "NH2" Residue "O ASP 124": "OD1" <-> "OD2" Residue "O ARG 148": "NH1" <-> "NH2" Residue "O ARG 160": "NH1" <-> "NH2" Residue "O ASP 169": "OD1" <-> "OD2" Residue "O ARG 215": "NH1" <-> "NH2" Residue "O ARG 223": "NH1" <-> "NH2" Residue "O ASP 226": "OD1" <-> "OD2" Residue "P ARG 50": "NH1" <-> "NH2" Residue "P ASP 59": "OD1" <-> "OD2" Residue "P ASP 76": "OD1" <-> "OD2" Residue "P ARG 95": "NH1" <-> "NH2" Residue "P ARG 114": "NH1" <-> "NH2" Residue "P ASP 124": "OD1" <-> "OD2" Residue "P ARG 148": "NH1" <-> "NH2" Residue "P ARG 160": "NH1" <-> "NH2" Residue "P ASP 169": "OD1" <-> "OD2" Residue "P ARG 215": "NH1" <-> "NH2" Residue "P ARG 223": "NH1" <-> "NH2" Residue "P ASP 226": "OD1" <-> "OD2" Residue "Q ARG 50": "NH1" <-> "NH2" Residue "Q ASP 59": "OD1" <-> "OD2" Residue "Q ASP 76": "OD1" <-> "OD2" Residue "Q ARG 95": "NH1" <-> "NH2" Residue "Q ARG 114": "NH1" <-> "NH2" Residue "Q ASP 124": "OD1" <-> "OD2" Residue "Q ARG 148": "NH1" <-> "NH2" Residue "Q ARG 160": "NH1" <-> "NH2" Residue "Q ASP 169": "OD1" <-> "OD2" Residue "Q ARG 215": "NH1" <-> "NH2" Residue "Q ARG 223": "NH1" <-> "NH2" Residue "Q ASP 226": "OD1" <-> "OD2" Residue "R ARG 50": "NH1" <-> "NH2" Residue "R ASP 59": "OD1" <-> "OD2" Residue "R ASP 76": "OD1" <-> "OD2" Residue "R ARG 95": "NH1" <-> "NH2" Residue "R ARG 114": "NH1" <-> "NH2" Residue "R ASP 124": "OD1" <-> "OD2" Residue "R ARG 148": "NH1" <-> "NH2" Residue "R ARG 160": "NH1" <-> "NH2" Residue "R ASP 169": "OD1" <-> "OD2" Residue "R ARG 215": "NH1" <-> "NH2" Residue "R ARG 223": "NH1" <-> "NH2" Residue "R ASP 226": "OD1" <-> "OD2" Residue "S ARG 50": "NH1" <-> "NH2" Residue "S ASP 59": "OD1" <-> "OD2" Residue "S ASP 76": "OD1" <-> "OD2" Residue "S ARG 95": "NH1" <-> "NH2" Residue "S ARG 114": "NH1" <-> "NH2" Residue "S ASP 124": "OD1" <-> "OD2" Residue "S ARG 148": "NH1" <-> "NH2" Residue "S ARG 160": "NH1" <-> "NH2" Residue "S ASP 169": "OD1" <-> "OD2" Residue "S ARG 215": "NH1" <-> "NH2" Residue "S ARG 223": "NH1" <-> "NH2" Residue "S ASP 226": "OD1" <-> "OD2" Residue "T ARG 50": "NH1" <-> "NH2" Residue "T ASP 59": "OD1" <-> "OD2" Residue "T ASP 76": "OD1" <-> "OD2" Residue "T ARG 95": "NH1" <-> "NH2" Residue "T ARG 114": "NH1" <-> "NH2" Residue "T ASP 124": "OD1" <-> "OD2" Residue "T ARG 148": "NH1" <-> "NH2" Residue "T ARG 160": "NH1" <-> "NH2" Residue "T ASP 169": "OD1" <-> "OD2" Residue "T ARG 215": "NH1" <-> "NH2" Residue "T ARG 223": "NH1" <-> "NH2" Residue "T ASP 226": "OD1" <-> "OD2" Residue "U ARG 50": "NH1" <-> "NH2" Residue "U ASP 59": "OD1" <-> "OD2" Residue "U ASP 76": "OD1" <-> "OD2" Residue "U ARG 95": "NH1" <-> "NH2" Residue "U ARG 114": "NH1" <-> "NH2" Residue "U ASP 124": "OD1" <-> "OD2" Residue "U ARG 148": "NH1" <-> "NH2" Residue "U ARG 160": "NH1" <-> "NH2" Residue "U ASP 169": "OD1" <-> "OD2" Residue "U ARG 215": "NH1" <-> "NH2" Residue "U ARG 223": "NH1" <-> "NH2" Residue "U ASP 226": "OD1" <-> "OD2" Residue "V ARG 50": "NH1" <-> "NH2" Residue "V ASP 59": "OD1" <-> "OD2" Residue "V ASP 76": "OD1" <-> "OD2" Residue "V ARG 95": "NH1" <-> "NH2" Residue "V ARG 114": "NH1" <-> "NH2" Residue "V ASP 124": "OD1" <-> "OD2" Residue "V ARG 148": "NH1" <-> "NH2" Residue "V ARG 160": "NH1" <-> "NH2" Residue "V ASP 169": "OD1" <-> "OD2" Residue "V ARG 215": "NH1" <-> "NH2" Residue "V ARG 223": "NH1" <-> "NH2" Residue "V ASP 226": "OD1" <-> "OD2" Residue "W ARG 50": "NH1" <-> "NH2" Residue "W ASP 59": "OD1" <-> "OD2" Residue "W ASP 76": "OD1" <-> "OD2" Residue "W ARG 95": "NH1" <-> "NH2" Residue "W ARG 114": "NH1" <-> "NH2" Residue "W ASP 124": "OD1" <-> "OD2" Residue "W ARG 148": "NH1" <-> "NH2" Residue "W ARG 160": "NH1" <-> "NH2" Residue "W ASP 169": "OD1" <-> "OD2" Residue "W ARG 215": "NH1" <-> "NH2" Residue "W ARG 223": "NH1" <-> "NH2" Residue "W ASP 226": "OD1" <-> "OD2" Residue "X ARG 50": "NH1" <-> "NH2" Residue "X ASP 59": "OD1" <-> "OD2" Residue "X ASP 76": "OD1" <-> "OD2" Residue "X ARG 95": "NH1" <-> "NH2" Residue "X ARG 114": "NH1" <-> "NH2" Residue "X ASP 124": "OD1" <-> "OD2" Residue "X ARG 148": "NH1" <-> "NH2" Residue "X ARG 160": "NH1" <-> "NH2" Residue "X ASP 169": "OD1" <-> "OD2" Residue "X ARG 215": "NH1" <-> "NH2" Residue "X ARG 223": "NH1" <-> "NH2" Residue "X ASP 226": "OD1" <-> "OD2" Residue "Y ARG 50": "NH1" <-> "NH2" Residue "Y ASP 59": "OD1" <-> "OD2" Residue "Y ASP 76": "OD1" <-> "OD2" Residue "Y ARG 95": "NH1" <-> "NH2" Residue "Y ARG 114": "NH1" <-> "NH2" Residue "Y ASP 124": "OD1" <-> "OD2" Residue "Y ARG 148": "NH1" <-> "NH2" Residue "Y ARG 160": "NH1" <-> "NH2" Residue "Y ASP 169": "OD1" <-> "OD2" Residue "Y ARG 215": "NH1" <-> "NH2" Residue "Y ARG 223": "NH1" <-> "NH2" Residue "Y ASP 226": "OD1" <-> "OD2" Residue "Z ARG 50": "NH1" <-> "NH2" Residue "Z ASP 59": "OD1" <-> "OD2" Residue "Z ASP 76": "OD1" <-> "OD2" Residue "Z ARG 95": "NH1" <-> "NH2" Residue "Z ARG 114": "NH1" <-> "NH2" Residue "Z ASP 124": "OD1" <-> "OD2" Residue "Z ARG 148": "NH1" <-> "NH2" Residue "Z ARG 160": "NH1" <-> "NH2" Residue "Z ASP 169": "OD1" <-> "OD2" Residue "Z ARG 215": "NH1" <-> "NH2" Residue "Z ARG 223": "NH1" <-> "NH2" Residue "Z ASP 226": "OD1" <-> "OD2" Residue "0 ARG 50": "NH1" <-> "NH2" Residue "0 ASP 59": "OD1" <-> "OD2" Residue "0 ASP 76": "OD1" <-> "OD2" Residue "0 ARG 95": "NH1" <-> "NH2" Residue "0 ARG 114": "NH1" <-> "NH2" Residue "0 ASP 124": "OD1" <-> "OD2" Residue "0 ARG 148": "NH1" <-> "NH2" Residue "0 ARG 160": "NH1" <-> "NH2" Residue "0 ASP 169": "OD1" <-> "OD2" Residue "0 ARG 215": "NH1" <-> "NH2" Residue "0 ARG 223": "NH1" <-> "NH2" Residue "0 ASP 226": "OD1" <-> "OD2" Residue "1 ARG 50": "NH1" <-> "NH2" Residue "1 ASP 59": "OD1" <-> "OD2" Residue "1 ASP 76": "OD1" <-> "OD2" Residue "1 ARG 95": "NH1" <-> "NH2" Residue "1 ARG 114": "NH1" <-> "NH2" Residue "1 ASP 124": "OD1" <-> "OD2" Residue "1 ARG 148": "NH1" <-> "NH2" Residue "1 ARG 160": "NH1" <-> "NH2" Residue "1 ASP 169": "OD1" <-> "OD2" Residue "1 ARG 215": "NH1" <-> "NH2" Residue "1 ARG 223": "NH1" <-> "NH2" Residue "1 ASP 226": "OD1" <-> "OD2" Residue "2 ARG 50": "NH1" <-> "NH2" Residue "2 ASP 59": "OD1" <-> "OD2" Residue "2 ASP 76": "OD1" <-> "OD2" Residue "2 ARG 95": "NH1" <-> "NH2" Residue "2 ARG 114": "NH1" <-> "NH2" Residue "2 ASP 124": "OD1" <-> "OD2" Residue "2 ARG 148": "NH1" <-> "NH2" Residue "2 ARG 160": "NH1" <-> "NH2" Residue "2 ASP 169": "OD1" <-> "OD2" Residue "2 ARG 215": "NH1" <-> "NH2" Residue "2 ARG 223": "NH1" <-> "NH2" Residue "2 ASP 226": "OD1" <-> "OD2" Residue "3 ARG 50": "NH1" <-> "NH2" Residue "3 ASP 59": "OD1" <-> "OD2" Residue "3 ASP 76": "OD1" <-> "OD2" Residue "3 ARG 95": "NH1" <-> "NH2" Residue "3 ARG 114": "NH1" <-> "NH2" Residue "3 ASP 124": "OD1" <-> "OD2" Residue "3 ARG 148": "NH1" <-> "NH2" Residue "3 ARG 160": "NH1" <-> "NH2" Residue "3 ASP 169": "OD1" <-> "OD2" Residue "3 ARG 215": "NH1" <-> "NH2" Residue "3 ARG 223": "NH1" <-> "NH2" Residue "3 ASP 226": "OD1" <-> "OD2" Residue "4 ARG 50": "NH1" <-> "NH2" Residue "4 ASP 59": "OD1" <-> "OD2" Residue "4 ASP 76": "OD1" <-> "OD2" Residue "4 ARG 95": "NH1" <-> "NH2" Residue "4 ARG 114": "NH1" <-> "NH2" Residue "4 ASP 124": "OD1" <-> "OD2" Residue "4 ARG 148": "NH1" <-> "NH2" Residue "4 ARG 160": "NH1" <-> "NH2" Residue "4 ASP 169": "OD1" <-> "OD2" Residue "4 ARG 215": "NH1" <-> "NH2" Residue "4 ARG 223": "NH1" <-> "NH2" Residue "4 ASP 226": "OD1" <-> "OD2" Residue "5 ARG 50": "NH1" <-> "NH2" Residue "5 ASP 59": "OD1" <-> "OD2" Residue "5 ASP 76": "OD1" <-> "OD2" Residue "5 ARG 95": "NH1" <-> "NH2" Residue "5 ARG 114": "NH1" <-> "NH2" Residue "5 ASP 124": "OD1" <-> "OD2" Residue "5 ARG 148": "NH1" <-> "NH2" Residue "5 ARG 160": "NH1" <-> "NH2" Residue "5 ASP 169": "OD1" <-> "OD2" Residue "5 ARG 215": "NH1" <-> "NH2" Residue "5 ARG 223": "NH1" <-> "NH2" Residue "5 ASP 226": "OD1" <-> "OD2" Residue "6 ARG 50": "NH1" <-> "NH2" Residue "6 ASP 59": "OD1" <-> "OD2" Residue "6 ASP 76": "OD1" <-> "OD2" Residue "6 ARG 95": "NH1" <-> "NH2" Residue "6 ARG 114": "NH1" <-> "NH2" Residue "6 ASP 124": "OD1" <-> "OD2" Residue "6 ARG 148": "NH1" <-> "NH2" Residue "6 ARG 160": "NH1" <-> "NH2" Residue "6 ASP 169": "OD1" <-> "OD2" Residue "6 ARG 215": "NH1" <-> "NH2" Residue "6 ARG 223": "NH1" <-> "NH2" Residue "6 ASP 226": "OD1" <-> "OD2" Residue "7 ARG 50": "NH1" <-> "NH2" Residue "7 ASP 59": "OD1" <-> "OD2" Residue "7 ASP 76": "OD1" <-> "OD2" Residue "7 ARG 95": "NH1" <-> "NH2" Residue "7 ARG 114": "NH1" <-> "NH2" Residue "7 ASP 124": "OD1" <-> "OD2" Residue "7 ARG 148": "NH1" <-> "NH2" Residue "7 ARG 160": "NH1" <-> "NH2" Residue "7 ASP 169": "OD1" <-> "OD2" Residue "7 ARG 215": "NH1" <-> "NH2" Residue "7 ARG 223": "NH1" <-> "NH2" Residue "7 ASP 226": "OD1" <-> "OD2" Residue "8 ARG 50": "NH1" <-> "NH2" Residue "8 ASP 59": "OD1" <-> "OD2" Residue "8 ASP 76": "OD1" <-> "OD2" Residue "8 ARG 95": "NH1" <-> "NH2" Residue "8 ARG 114": "NH1" <-> "NH2" Residue "8 ASP 124": "OD1" <-> "OD2" Residue "8 ARG 148": "NH1" <-> "NH2" Residue "8 ARG 160": "NH1" <-> "NH2" Residue "8 ASP 169": "OD1" <-> "OD2" Residue "8 ARG 215": "NH1" <-> "NH2" Residue "8 ARG 223": "NH1" <-> "NH2" Residue "8 ASP 226": "OD1" <-> "OD2" Residue "9 ARG 50": "NH1" <-> "NH2" Residue "9 ASP 59": "OD1" <-> "OD2" Residue "9 ASP 76": "OD1" <-> "OD2" Residue "9 ARG 95": "NH1" <-> "NH2" Residue "9 ARG 114": "NH1" <-> "NH2" Residue "9 ASP 124": "OD1" <-> "OD2" Residue "9 ARG 148": "NH1" <-> "NH2" Residue "9 ARG 160": "NH1" <-> "NH2" Residue "9 ASP 169": "OD1" <-> "OD2" Residue "9 ARG 215": "NH1" <-> "NH2" Residue "9 ARG 223": "NH1" <-> "NH2" Residue "9 ASP 226": "OD1" <-> "OD2" Residue "a ARG 50": "NH1" <-> "NH2" Residue "a ASP 59": "OD1" <-> "OD2" Residue "a ASP 76": "OD1" <-> "OD2" Residue "a ARG 95": "NH1" <-> "NH2" Residue "a ARG 114": "NH1" <-> "NH2" Residue "a ASP 124": "OD1" <-> "OD2" Residue "a ARG 148": "NH1" <-> "NH2" Residue "a ARG 160": "NH1" <-> "NH2" Residue "a ASP 169": "OD1" <-> "OD2" Residue "a ARG 215": "NH1" <-> "NH2" Residue "a ARG 223": "NH1" <-> "NH2" Residue "a ASP 226": "OD1" <-> "OD2" Residue "b ARG 50": "NH1" <-> "NH2" Residue "b ASP 59": "OD1" <-> "OD2" Residue "b ASP 76": "OD1" <-> "OD2" Residue "b ARG 95": "NH1" <-> "NH2" Residue "b ARG 114": "NH1" <-> "NH2" Residue "b ASP 124": "OD1" <-> "OD2" Residue "b ARG 148": "NH1" <-> "NH2" Residue "b ARG 160": "NH1" <-> "NH2" Residue "b ASP 169": "OD1" <-> "OD2" Residue "b ARG 215": "NH1" <-> "NH2" Residue "b ARG 223": "NH1" <-> "NH2" Residue "b ASP 226": "OD1" <-> "OD2" Residue "c ARG 50": "NH1" <-> "NH2" Residue "c ASP 59": "OD1" <-> "OD2" Residue "c ASP 76": "OD1" <-> "OD2" Residue "c ARG 95": "NH1" <-> "NH2" Residue "c ARG 114": "NH1" <-> "NH2" Residue "c ASP 124": "OD1" <-> "OD2" Residue "c ARG 148": "NH1" <-> "NH2" Residue "c ARG 160": "NH1" <-> "NH2" Residue "c ASP 169": "OD1" <-> "OD2" Residue "c ARG 215": "NH1" <-> "NH2" Residue "c ARG 223": "NH1" <-> "NH2" Residue "c ASP 226": "OD1" <-> "OD2" Residue "d ARG 50": "NH1" <-> "NH2" Residue "d ASP 59": "OD1" <-> "OD2" Residue "d ASP 76": "OD1" <-> "OD2" Residue "d ARG 95": "NH1" <-> "NH2" Residue "d ARG 114": "NH1" <-> "NH2" Residue "d ASP 124": "OD1" <-> "OD2" Residue "d ARG 148": "NH1" <-> "NH2" Residue "d ARG 160": "NH1" <-> "NH2" Residue "d ASP 169": "OD1" <-> "OD2" Residue "d ARG 215": "NH1" <-> "NH2" Residue "d ARG 223": "NH1" <-> "NH2" Residue "d ASP 226": "OD1" <-> "OD2" Residue "e ARG 50": "NH1" <-> "NH2" Residue "e ASP 59": "OD1" <-> "OD2" Residue "e ASP 76": "OD1" <-> "OD2" Residue "e ARG 95": "NH1" <-> "NH2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e ASP 124": "OD1" <-> "OD2" Residue "e ARG 148": "NH1" <-> "NH2" Residue "e ARG 160": "NH1" <-> "NH2" Residue "e ASP 169": "OD1" <-> "OD2" Residue "e ARG 215": "NH1" <-> "NH2" Residue "e ARG 223": "NH1" <-> "NH2" Residue "e ASP 226": "OD1" <-> "OD2" Residue "f ARG 50": "NH1" <-> "NH2" Residue "f ASP 59": "OD1" <-> "OD2" Residue "f ASP 76": "OD1" <-> "OD2" Residue "f ARG 95": "NH1" <-> "NH2" Residue "f ARG 114": "NH1" <-> "NH2" Residue "f ASP 124": "OD1" <-> "OD2" Residue "f ARG 148": "NH1" <-> "NH2" Residue "f ARG 160": "NH1" <-> "NH2" Residue "f ASP 169": "OD1" <-> "OD2" Residue "f ARG 215": "NH1" <-> "NH2" Residue "f ARG 223": "NH1" <-> "NH2" Residue "f ASP 226": "OD1" <-> "OD2" Residue "g ARG 50": "NH1" <-> "NH2" Residue "g ASP 59": "OD1" <-> "OD2" Residue "g ASP 76": "OD1" <-> "OD2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g ARG 114": "NH1" <-> "NH2" Residue "g ASP 124": "OD1" <-> "OD2" Residue "g ARG 148": "NH1" <-> "NH2" Residue "g ARG 160": "NH1" <-> "NH2" Residue "g ASP 169": "OD1" <-> "OD2" Residue "g ARG 215": "NH1" <-> "NH2" Residue "g ARG 223": "NH1" <-> "NH2" Residue "g ASP 226": "OD1" <-> "OD2" Residue "h ARG 50": "NH1" <-> "NH2" Residue "h ASP 59": "OD1" <-> "OD2" Residue "h ASP 76": "OD1" <-> "OD2" Residue "h ARG 95": "NH1" <-> "NH2" Residue "h ARG 114": "NH1" <-> "NH2" Residue "h ASP 124": "OD1" <-> "OD2" Residue "h ARG 148": "NH1" <-> "NH2" Residue "h ARG 160": "NH1" <-> "NH2" Residue "h ASP 169": "OD1" <-> "OD2" Residue "h ARG 215": "NH1" <-> "NH2" Residue "h ARG 223": "NH1" <-> "NH2" Residue "h ASP 226": "OD1" <-> "OD2" Residue "i ARG 50": "NH1" <-> "NH2" Residue "i ASP 59": "OD1" <-> "OD2" Residue "i ASP 76": "OD1" <-> "OD2" Residue "i ARG 95": "NH1" <-> "NH2" Residue "i ARG 114": "NH1" <-> "NH2" Residue "i ASP 124": "OD1" <-> "OD2" Residue "i ARG 148": "NH1" <-> "NH2" Residue "i ARG 160": "NH1" <-> "NH2" Residue "i ASP 169": "OD1" <-> "OD2" Residue "i ARG 215": "NH1" <-> "NH2" Residue "i ARG 223": "NH1" <-> "NH2" Residue "i ASP 226": "OD1" <-> "OD2" Residue "j ARG 50": "NH1" <-> "NH2" Residue "j ASP 59": "OD1" <-> "OD2" Residue "j ASP 76": "OD1" <-> "OD2" Residue "j ARG 95": "NH1" <-> "NH2" Residue "j ARG 114": "NH1" <-> "NH2" Residue "j ASP 124": "OD1" <-> "OD2" Residue "j ARG 148": "NH1" <-> "NH2" Residue "j ARG 160": "NH1" <-> "NH2" Residue "j ASP 169": "OD1" <-> "OD2" Residue "j ARG 215": "NH1" <-> "NH2" Residue "j ARG 223": "NH1" <-> "NH2" Residue "j ASP 226": "OD1" <-> "OD2" Residue "k ARG 50": "NH1" <-> "NH2" Residue "k ASP 59": "OD1" <-> "OD2" Residue "k ASP 76": "OD1" <-> "OD2" Residue "k ARG 95": "NH1" <-> "NH2" Residue "k ARG 114": "NH1" <-> "NH2" Residue "k ASP 124": "OD1" <-> "OD2" Residue "k ARG 148": "NH1" <-> "NH2" Residue "k ARG 160": "NH1" <-> "NH2" Residue "k ASP 169": "OD1" <-> "OD2" Residue "k ARG 215": "NH1" <-> "NH2" Residue "k ARG 223": "NH1" <-> "NH2" Residue "k ASP 226": "OD1" <-> "OD2" Residue "l ARG 50": "NH1" <-> "NH2" Residue "l ASP 59": "OD1" <-> "OD2" Residue "l ASP 76": "OD1" <-> "OD2" Residue "l ARG 95": "NH1" <-> "NH2" Residue "l ARG 114": "NH1" <-> "NH2" Residue "l ASP 124": "OD1" <-> "OD2" Residue "l ARG 148": "NH1" <-> "NH2" Residue "l ARG 160": "NH1" <-> "NH2" Residue "l ASP 169": "OD1" <-> "OD2" Residue "l ARG 215": "NH1" <-> "NH2" Residue "l ARG 223": "NH1" <-> "NH2" Residue "l ASP 226": "OD1" <-> "OD2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m ASP 59": "OD1" <-> "OD2" Residue "m ASP 76": "OD1" <-> "OD2" Residue "m ARG 95": "NH1" <-> "NH2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m ASP 124": "OD1" <-> "OD2" Residue "m ARG 148": "NH1" <-> "NH2" Residue "m ARG 160": "NH1" <-> "NH2" Residue "m ASP 169": "OD1" <-> "OD2" Residue "m ARG 215": "NH1" <-> "NH2" Residue "m ARG 223": "NH1" <-> "NH2" Residue "m ASP 226": "OD1" <-> "OD2" Residue "n ARG 50": "NH1" <-> "NH2" Residue "n ASP 59": "OD1" <-> "OD2" Residue "n ASP 76": "OD1" <-> "OD2" Residue "n ARG 95": "NH1" <-> "NH2" Residue "n ARG 114": "NH1" <-> "NH2" Residue "n ASP 124": "OD1" <-> "OD2" Residue "n ARG 148": "NH1" <-> "NH2" Residue "n ARG 160": "NH1" <-> "NH2" Residue "n ASP 169": "OD1" <-> "OD2" Residue "n ARG 215": "NH1" <-> "NH2" Residue "n ARG 223": "NH1" <-> "NH2" Residue "n ASP 226": "OD1" <-> "OD2" Residue "o ARG 50": "NH1" <-> "NH2" Residue "o ASP 59": "OD1" <-> "OD2" Residue "o ASP 76": "OD1" <-> "OD2" Residue "o ARG 95": "NH1" <-> "NH2" Residue "o ARG 114": "NH1" <-> "NH2" Residue "o ASP 124": "OD1" <-> "OD2" Residue "o ARG 148": "NH1" <-> "NH2" Residue "o ARG 160": "NH1" <-> "NH2" Residue "o ASP 169": "OD1" <-> "OD2" Residue "o ARG 215": "NH1" <-> "NH2" Residue "o ARG 223": "NH1" <-> "NH2" Residue "o ASP 226": "OD1" <-> "OD2" Residue "p ARG 50": "NH1" <-> "NH2" Residue "p ASP 59": "OD1" <-> "OD2" Residue "p ASP 76": "OD1" <-> "OD2" Residue "p ARG 95": "NH1" <-> "NH2" Residue "p ARG 114": "NH1" <-> "NH2" Residue "p ASP 124": "OD1" <-> "OD2" Residue "p ARG 148": "NH1" <-> "NH2" Residue "p ARG 160": "NH1" <-> "NH2" Residue "p ASP 169": "OD1" <-> "OD2" Residue "p ARG 215": "NH1" <-> "NH2" Residue "p ARG 223": "NH1" <-> "NH2" Residue "p ASP 226": "OD1" <-> "OD2" Residue "q ARG 50": "NH1" <-> "NH2" Residue "q ASP 59": "OD1" <-> "OD2" Residue "q ASP 76": "OD1" <-> "OD2" Residue "q ARG 95": "NH1" <-> "NH2" Residue "q ARG 114": "NH1" <-> "NH2" Residue "q ASP 124": "OD1" <-> "OD2" Residue "q ARG 148": "NH1" <-> "NH2" Residue "q ARG 160": "NH1" <-> "NH2" Residue "q ASP 169": "OD1" <-> "OD2" Residue "q ARG 215": "NH1" <-> "NH2" Residue "q ARG 223": "NH1" <-> "NH2" Residue "q ASP 226": "OD1" <-> "OD2" Residue "r ARG 50": "NH1" <-> "NH2" Residue "r ASP 59": "OD1" <-> "OD2" Residue "r ASP 76": "OD1" <-> "OD2" Residue "r ARG 95": "NH1" <-> "NH2" Residue "r ARG 114": "NH1" <-> "NH2" Residue "r ASP 124": "OD1" <-> "OD2" Residue "r ARG 148": "NH1" <-> "NH2" Residue "r ARG 160": "NH1" <-> "NH2" Residue "r ASP 169": "OD1" <-> "OD2" Residue "r ARG 215": "NH1" <-> "NH2" Residue "r ARG 223": "NH1" <-> "NH2" Residue "r ASP 226": "OD1" <-> "OD2" Residue "s ARG 50": "NH1" <-> "NH2" Residue "s ASP 59": "OD1" <-> "OD2" Residue "s ASP 76": "OD1" <-> "OD2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s ARG 114": "NH1" <-> "NH2" Residue "s ASP 124": "OD1" <-> "OD2" Residue "s ARG 148": "NH1" <-> "NH2" Residue "s ARG 160": "NH1" <-> "NH2" Residue "s ASP 169": "OD1" <-> "OD2" Residue "s ARG 215": "NH1" <-> "NH2" Residue "s ARG 223": "NH1" <-> "NH2" Residue "s ASP 226": "OD1" <-> "OD2" Residue "t ARG 50": "NH1" <-> "NH2" Residue "t ASP 59": "OD1" <-> "OD2" Residue "t ASP 76": "OD1" <-> "OD2" Residue "t ARG 95": "NH1" <-> "NH2" Residue "t ARG 114": "NH1" <-> "NH2" Residue "t ASP 124": "OD1" <-> "OD2" Residue "t ARG 148": "NH1" <-> "NH2" Residue "t ARG 160": "NH1" <-> "NH2" Residue "t ASP 169": "OD1" <-> "OD2" Residue "t ARG 215": "NH1" <-> "NH2" Residue "t ARG 223": "NH1" <-> "NH2" Residue "t ASP 226": "OD1" <-> "OD2" Residue "v ARG 50": "NH1" <-> "NH2" Residue "v ASP 59": "OD1" <-> "OD2" Residue "v ASP 76": "OD1" <-> "OD2" Residue "v ARG 95": "NH1" <-> "NH2" Residue "v ARG 114": "NH1" <-> "NH2" Residue "v ASP 124": "OD1" <-> "OD2" Residue "v ARG 148": "NH1" <-> "NH2" Residue "v ARG 160": "NH1" <-> "NH2" Residue "v ASP 169": "OD1" <-> "OD2" Residue "v ARG 215": "NH1" <-> "NH2" Residue "v ARG 223": "NH1" <-> "NH2" Residue "v ASP 226": "OD1" <-> "OD2" Residue "w ARG 50": "NH1" <-> "NH2" Residue "w ASP 59": "OD1" <-> "OD2" Residue "w ASP 76": "OD1" <-> "OD2" Residue "w ARG 95": "NH1" <-> "NH2" Residue "w ARG 114": "NH1" <-> "NH2" Residue "w ASP 124": "OD1" <-> "OD2" Residue "w ARG 148": "NH1" <-> "NH2" Residue "w ARG 160": "NH1" <-> "NH2" Residue "w ASP 169": "OD1" <-> "OD2" Residue "w ARG 215": "NH1" <-> "NH2" Residue "w ARG 223": "NH1" <-> "NH2" Residue "w ASP 226": "OD1" <-> "OD2" Residue "x ARG 50": "NH1" <-> "NH2" Residue "x ASP 59": "OD1" <-> "OD2" Residue "x ASP 76": "OD1" <-> "OD2" Residue "x ARG 95": "NH1" <-> "NH2" Residue "x ARG 114": "NH1" <-> "NH2" Residue "x ASP 124": "OD1" <-> "OD2" Residue "x ARG 148": "NH1" <-> "NH2" Residue "x ARG 160": "NH1" <-> "NH2" Residue "x ASP 169": "OD1" <-> "OD2" Residue "x ARG 215": "NH1" <-> "NH2" Residue "x ARG 223": "NH1" <-> "NH2" Residue "x ASP 226": "OD1" <-> "OD2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 93960 Number of models: 1 Model: "" Number of chains: 60 Chain: "u" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "A" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "B" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "C" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "D" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "E" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "F" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "G" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "H" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "I" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "J" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "K" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "L" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "M" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "N" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "O" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "P" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "Q" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "R" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "S" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "T" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "U" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "V" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "W" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "X" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "Y" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "Z" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "0" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "1" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "2" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "3" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "4" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "5" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "6" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "7" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "8" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "9" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "a" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "b" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "c" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "d" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "e" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "f" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "g" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "h" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "i" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "j" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "k" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "l" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "m" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "n" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "o" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "p" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "q" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "r" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "s" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "t" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "v" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "w" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Chain: "x" Number of atoms: 1566 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1566 Classifications: {'peptide': 189} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 172} Time building chain proxies: 36.31, per 1000 atoms: 0.39 Number of scatterers: 93960 At special positions: 0 Unit cell: (217.83, 217.83, 217.83, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 60 16.00 O 16380 8.00 N 16080 7.00 C 61440 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: 28.02 Conformation dependent library (CDL) restraints added in 12.2 seconds 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21120 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 0 sheets defined 1.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.00 Creating SS restraints... Processing helix chain 'u' and resid 74 through 76 No H-bonds generated for 'chain 'u' and resid 74 through 76' Processing helix chain 'A' and resid 74 through 76 No H-bonds generated for 'chain 'A' and resid 74 through 76' Processing helix chain 'B' and resid 74 through 76 No H-bonds generated for 'chain 'B' and resid 74 through 76' Processing helix chain 'C' and resid 74 through 76 No H-bonds generated for 'chain 'C' and resid 74 through 76' Processing helix chain 'D' and resid 74 through 76 No H-bonds generated for 'chain 'D' and resid 74 through 76' Processing helix chain 'E' and resid 74 through 76 No H-bonds generated for 'chain 'E' and resid 74 through 76' Processing helix chain 'F' and resid 74 through 76 No H-bonds generated for 'chain 'F' and resid 74 through 76' Processing helix chain 'G' and resid 74 through 76 No H-bonds generated for 'chain 'G' and resid 74 through 76' Processing helix chain 'H' and resid 74 through 76 No H-bonds generated for 'chain 'H' and resid 74 through 76' Processing helix chain 'I' and resid 74 through 76 No H-bonds generated for 'chain 'I' and resid 74 through 76' Processing helix chain 'J' and resid 74 through 76 No H-bonds generated for 'chain 'J' and resid 74 through 76' Processing helix chain 'K' and resid 74 through 76 No H-bonds generated for 'chain 'K' and resid 74 through 76' Processing helix chain 'L' and resid 74 through 76 No H-bonds generated for 'chain 'L' and resid 74 through 76' Processing helix chain 'M' and resid 74 through 76 No H-bonds generated for 'chain 'M' and resid 74 through 76' Processing helix chain 'N' and resid 74 through 76 No H-bonds generated for 'chain 'N' and resid 74 through 76' Processing helix chain 'O' and resid 74 through 76 No H-bonds generated for 'chain 'O' and resid 74 through 76' Processing helix chain 'P' and resid 74 through 76 No H-bonds generated for 'chain 'P' and resid 74 through 76' Processing helix chain 'Q' and resid 74 through 76 No H-bonds generated for 'chain 'Q' and resid 74 through 76' Processing helix chain 'R' and resid 74 through 76 No H-bonds generated for 'chain 'R' and resid 74 through 76' Processing helix chain 'S' and resid 74 through 76 No H-bonds generated for 'chain 'S' and resid 74 through 76' Processing helix chain 'T' and resid 74 through 76 No H-bonds generated for 'chain 'T' and resid 74 through 76' Processing helix chain 'U' and resid 74 through 76 No H-bonds generated for 'chain 'U' and resid 74 through 76' Processing helix chain 'V' and resid 74 through 76 No H-bonds generated for 'chain 'V' and resid 74 through 76' Processing helix chain 'W' and resid 74 through 76 No H-bonds generated for 'chain 'W' and resid 74 through 76' Processing helix chain 'X' and resid 74 through 76 No H-bonds generated for 'chain 'X' and resid 74 through 76' Processing helix chain 'Y' and resid 74 through 76 No H-bonds generated for 'chain 'Y' and resid 74 through 76' Processing helix chain 'Z' and resid 74 through 76 No H-bonds generated for 'chain 'Z' and resid 74 through 76' Processing helix chain '0' and resid 74 through 76 No H-bonds generated for 'chain '0' and resid 74 through 76' Processing helix chain '1' and resid 74 through 76 No H-bonds generated for 'chain '1' and resid 74 through 76' Processing helix chain '2' and resid 74 through 76 No H-bonds generated for 'chain '2' and resid 74 through 76' Processing helix chain '3' and resid 74 through 76 No H-bonds generated for 'chain '3' and resid 74 through 76' Processing helix chain '4' and resid 74 through 76 No H-bonds generated for 'chain '4' and resid 74 through 76' Processing helix chain '5' and resid 74 through 76 No H-bonds generated for 'chain '5' and resid 74 through 76' Processing helix chain '6' and resid 74 through 76 No H-bonds generated for 'chain '6' and resid 74 through 76' Processing helix chain '7' and resid 74 through 76 No H-bonds generated for 'chain '7' and resid 74 through 76' Processing helix chain '8' and resid 74 through 76 No H-bonds generated for 'chain '8' and resid 74 through 76' Processing helix chain '9' and resid 74 through 76 No H-bonds generated for 'chain '9' and resid 74 through 76' Processing helix chain 'a' and resid 74 through 76 No H-bonds generated for 'chain 'a' and resid 74 through 76' Processing helix chain 'b' and resid 74 through 76 No H-bonds generated for 'chain 'b' and resid 74 through 76' Processing helix chain 'c' and resid 74 through 76 No H-bonds generated for 'chain 'c' and resid 74 through 76' Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'e' and resid 74 through 76 No H-bonds generated for 'chain 'e' and resid 74 through 76' Processing helix chain 'f' and resid 74 through 76 No H-bonds generated for 'chain 'f' and resid 74 through 76' Processing helix chain 'g' and resid 74 through 76 No H-bonds generated for 'chain 'g' and resid 74 through 76' Processing helix chain 'h' and resid 74 through 76 No H-bonds generated for 'chain 'h' and resid 74 through 76' Processing helix chain 'i' and resid 74 through 76 No H-bonds generated for 'chain 'i' and resid 74 through 76' Processing helix chain 'j' and resid 74 through 76 No H-bonds generated for 'chain 'j' and resid 74 through 76' Processing helix chain 'k' and resid 74 through 76 No H-bonds generated for 'chain 'k' and resid 74 through 76' Processing helix chain 'l' and resid 74 through 76 No H-bonds generated for 'chain 'l' and resid 74 through 76' Processing helix chain 'm' and resid 74 through 76 No H-bonds generated for 'chain 'm' and resid 74 through 76' Processing helix chain 'n' and resid 74 through 76 No H-bonds generated for 'chain 'n' and resid 74 through 76' Processing helix chain 'o' and resid 74 through 76 No H-bonds generated for 'chain 'o' and resid 74 through 76' Processing helix chain 'p' and resid 74 through 76 No H-bonds generated for 'chain 'p' and resid 74 through 76' Processing helix chain 'q' and resid 74 through 76 No H-bonds generated for 'chain 'q' and resid 74 through 76' Processing helix chain 'r' and resid 74 through 76 No H-bonds generated for 'chain 'r' and resid 74 through 76' Processing helix chain 's' and resid 74 through 76 No H-bonds generated for 'chain 's' and resid 74 through 76' Processing helix chain 't' and resid 74 through 76 No H-bonds generated for 'chain 't' and resid 74 through 76' Processing helix chain 'v' and resid 74 through 76 No H-bonds generated for 'chain 'v' and resid 74 through 76' Processing helix chain 'w' and resid 74 through 76 No H-bonds generated for 'chain 'w' and resid 74 through 76' Processing helix chain 'x' and resid 74 through 76 No H-bonds generated for 'chain 'x' and resid 74 through 76' No hydrogen bonds defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 1.47 Time building geometry restraints manager: 30.87 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 27660 1.33 - 1.45: 17940 1.45 - 1.56: 51600 1.56 - 1.68: 0 1.68 - 1.79: 120 Bond restraints: 97320 Sorted by residual: bond pdb=" CA ASN q 182 " pdb=" CB ASN q 182 " ideal model delta sigma weight residual 1.527 1.559 -0.032 1.61e-02 3.86e+03 3.94e+00 bond pdb=" CA ASN O 182 " pdb=" CB ASN O 182 " ideal model delta sigma weight residual 1.527 1.559 -0.032 1.61e-02 3.86e+03 3.94e+00 bond pdb=" CA ASN 0 182 " pdb=" CB ASN 0 182 " ideal model delta sigma weight residual 1.527 1.559 -0.032 1.61e-02 3.86e+03 3.94e+00 bond pdb=" CA ASN d 182 " pdb=" CB ASN d 182 " ideal model delta sigma weight residual 1.527 1.559 -0.032 1.61e-02 3.86e+03 3.94e+00 bond pdb=" CA ASN c 182 " pdb=" CB ASN c 182 " ideal model delta sigma weight residual 1.527 1.559 -0.032 1.61e-02 3.86e+03 3.94e+00 ... (remaining 97315 not shown) Histogram of bond angle deviations from ideal: 99.53 - 106.77: 4560 106.77 - 114.01: 50112 114.01 - 121.26: 50100 121.26 - 128.50: 26784 128.50 - 135.74: 1044 Bond angle restraints: 132600 Sorted by residual: angle pdb=" C GLN J 181 " pdb=" N ASN J 182 " pdb=" CA ASN J 182 " ideal model delta sigma weight residual 122.82 130.88 -8.06 1.42e+00 4.96e-01 3.22e+01 angle pdb=" C GLN C 181 " pdb=" N ASN C 182 " pdb=" CA ASN C 182 " ideal model delta sigma weight residual 122.82 130.88 -8.06 1.42e+00 4.96e-01 3.22e+01 angle pdb=" C GLN I 181 " pdb=" N ASN I 182 " pdb=" CA ASN I 182 " ideal model delta sigma weight residual 122.82 130.88 -8.06 1.42e+00 4.96e-01 3.22e+01 angle pdb=" C GLN e 181 " pdb=" N ASN e 182 " pdb=" CA ASN e 182 " ideal model delta sigma weight residual 122.82 130.88 -8.06 1.42e+00 4.96e-01 3.22e+01 angle pdb=" C GLN X 181 " pdb=" N ASN X 182 " pdb=" CA ASN X 182 " ideal model delta sigma weight residual 122.82 130.88 -8.06 1.42e+00 4.96e-01 3.22e+01 ... (remaining 132595 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.15: 47916 14.15 - 28.31: 6444 28.31 - 42.46: 1380 42.46 - 56.62: 360 56.62 - 70.77: 240 Dihedral angle restraints: 56340 sinusoidal: 23280 harmonic: 33060 Sorted by residual: dihedral pdb=" CA PRO q 177 " pdb=" C PRO q 177 " pdb=" N ASN q 178 " pdb=" CA ASN q 178 " ideal model delta harmonic sigma weight residual -180.00 -143.74 -36.26 0 5.00e+00 4.00e-02 5.26e+01 dihedral pdb=" CA PRO 3 177 " pdb=" C PRO 3 177 " pdb=" N ASN 3 178 " pdb=" CA ASN 3 178 " ideal model delta harmonic sigma weight residual -180.00 -143.74 -36.26 0 5.00e+00 4.00e-02 5.26e+01 dihedral pdb=" CA PRO c 177 " pdb=" C PRO c 177 " pdb=" N ASN c 178 " pdb=" CA ASN c 178 " ideal model delta harmonic sigma weight residual -180.00 -143.74 -36.26 0 5.00e+00 4.00e-02 5.26e+01 ... (remaining 56337 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 9084 0.054 - 0.107: 3336 0.107 - 0.161: 780 0.161 - 0.214: 0 0.214 - 0.268: 60 Chirality restraints: 13260 Sorted by residual: chirality pdb=" CA ASN l 182 " pdb=" N ASN l 182 " pdb=" C ASN l 182 " pdb=" CB ASN l 182 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.79e+00 chirality pdb=" CA ASN Z 182 " pdb=" N ASN Z 182 " pdb=" C ASN Z 182 " pdb=" CB ASN Z 182 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.79e+00 chirality pdb=" CA ASN M 182 " pdb=" N ASN M 182 " pdb=" C ASN M 182 " pdb=" CB ASN M 182 " both_signs ideal model delta sigma weight residual False 2.51 2.24 0.27 2.00e-01 2.50e+01 1.79e+00 ... (remaining 13257 not shown) Planarity restraints: 17400 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR D 172 " -0.011 2.00e-02 2.50e+03 2.13e-02 4.56e+00 pdb=" C THR D 172 " 0.037 2.00e-02 2.50e+03 pdb=" O THR D 172 " -0.014 2.00e-02 2.50e+03 pdb=" N GLY D 173 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR 2 172 " 0.011 2.00e-02 2.50e+03 2.13e-02 4.56e+00 pdb=" C THR 2 172 " -0.037 2.00e-02 2.50e+03 pdb=" O THR 2 172 " 0.014 2.00e-02 2.50e+03 pdb=" N GLY 2 173 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR j 172 " 0.011 2.00e-02 2.50e+03 2.13e-02 4.56e+00 pdb=" C THR j 172 " -0.037 2.00e-02 2.50e+03 pdb=" O THR j 172 " 0.014 2.00e-02 2.50e+03 pdb=" N GLY j 173 " 0.012 2.00e-02 2.50e+03 ... (remaining 17397 not shown) Histogram of nonbonded interaction distances: 0.70 - 1.54: 390 1.54 - 2.38: 1110 2.38 - 3.22: 86478 3.22 - 4.06: 235800 4.06 - 4.90: 425076 Warning: very small nonbonded interaction distances. Nonbonded interactions: 748854 Sorted by model distance: nonbonded pdb=" C ASN i 85 " pdb=" OD1 ASN n 85 " model vdw 0.703 3.270 nonbonded pdb=" C ASN 1 85 " pdb=" OD1 ASN 5 85 " model vdw 0.703 3.270 nonbonded pdb=" C ASN e 85 " pdb=" OD1 ASN x 85 " model vdw 0.703 3.270 nonbonded pdb=" OD1 ASN j 85 " pdb=" C ASN r 85 " model vdw 0.703 3.270 nonbonded pdb=" OD1 ASN T 85 " pdb=" C ASN 8 85 " model vdw 0.703 3.270 ... (remaining 748849 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 '0' selection = 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 '9' 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' } 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: 0.440 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: 0.110 Extract box with map and model: 6.860 Check model and map are aligned: 1.050 Set scattering table: 0.700 Process input model: 151.800 Find NCS groups from input model: 5.350 Set up NCS constraints: 1.520 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: 0.030 Load rotamer database and sin/cos tables:2.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 170.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.041 97320 Z= 0.326 Angle : 0.953 9.930 132600 Z= 0.528 Chirality : 0.057 0.268 13260 Planarity : 0.007 0.048 17400 Dihedral : 14.563 70.771 35220 Min Nonbonded Distance : 0.703 Molprobity Statistics. All-atom Clashscore : 18.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.30 % Favored : 87.70 % Rotamer: Outliers : 0.60 % Allowed : 6.63 % Favored : 92.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.58 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.26 (0.07), residues: 11220 helix: None (None), residues: 0 sheet: -2.43 (0.07), residues: 3960 loop : -3.24 (0.07), residues: 7260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP A 196 HIS 0.004 0.002 HIS 0 158 PHE 0.017 0.003 PHE V 174 TYR 0.036 0.003 TYR T 212 ARG 0.005 0.000 ARG c 95 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2091 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2031 time to evaluate : 8.149 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: u 159 LYS cc_start: 0.9038 (ttpt) cc_final: 0.8318 (ttpt) REVERT: u 168 ILE cc_start: 0.6321 (tt) cc_final: 0.6005 (tt) REVERT: A 150 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8203 (p) REVERT: A 158 HIS cc_start: 0.8599 (t70) cc_final: 0.7978 (t-170) REVERT: A 159 LYS cc_start: 0.9165 (ttpt) cc_final: 0.8638 (tttm) REVERT: B 52 VAL cc_start: 0.9578 (t) cc_final: 0.9323 (t) REVERT: B 109 ILE cc_start: 0.9281 (pt) cc_final: 0.9063 (mp) REVERT: B 143 ILE cc_start: 0.9088 (tp) cc_final: 0.8612 (tt) REVERT: B 159 LYS cc_start: 0.9208 (ttpt) cc_final: 0.8573 (tttt) REVERT: C 76 ASP cc_start: 0.7291 (m-30) cc_final: 0.6862 (m-30) REVERT: C 109 ILE cc_start: 0.9308 (pt) cc_final: 0.9049 (mt) REVERT: C 142 TYR cc_start: 0.8667 (m-80) cc_final: 0.8451 (m-80) REVERT: C 158 HIS cc_start: 0.8352 (t70) cc_final: 0.8029 (t-170) REVERT: D 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8858 (mt) REVERT: D 152 ARG cc_start: 0.9120 (mtm110) cc_final: 0.8756 (mtm-85) REVERT: D 158 HIS cc_start: 0.8473 (t70) cc_final: 0.8234 (t70) REVERT: D 159 LYS cc_start: 0.9184 (ttpt) cc_final: 0.8692 (tttt) REVERT: D 176 GLN cc_start: 0.7126 (tp40) cc_final: 0.6583 (tp-100) REVERT: E 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8858 (mt) REVERT: E 152 ARG cc_start: 0.9120 (mtm110) cc_final: 0.8756 (mtm-85) REVERT: E 158 HIS cc_start: 0.8473 (t70) cc_final: 0.8234 (t70) REVERT: E 159 LYS cc_start: 0.9184 (ttpt) cc_final: 0.8692 (tttt) REVERT: E 176 GLN cc_start: 0.7126 (tp40) cc_final: 0.6583 (tp-100) REVERT: F 159 LYS cc_start: 0.9038 (ttpt) cc_final: 0.8318 (ttpt) REVERT: F 168 ILE cc_start: 0.6321 (tt) cc_final: 0.6005 (tt) REVERT: G 150 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8203 (p) REVERT: G 158 HIS cc_start: 0.8599 (t70) cc_final: 0.7978 (t-170) REVERT: G 159 LYS cc_start: 0.9165 (ttpt) cc_final: 0.8638 (tttm) REVERT: H 52 VAL cc_start: 0.9578 (t) cc_final: 0.9323 (t) REVERT: H 109 ILE cc_start: 0.9281 (pt) cc_final: 0.9063 (mp) REVERT: H 143 ILE cc_start: 0.9088 (tp) cc_final: 0.8612 (tt) REVERT: H 159 LYS cc_start: 0.9208 (ttpt) cc_final: 0.8573 (tttt) REVERT: I 76 ASP cc_start: 0.7291 (m-30) cc_final: 0.6862 (m-30) REVERT: I 109 ILE cc_start: 0.9308 (pt) cc_final: 0.9049 (mt) REVERT: I 142 TYR cc_start: 0.8667 (m-80) cc_final: 0.8451 (m-80) REVERT: I 158 HIS cc_start: 0.8352 (t70) cc_final: 0.8029 (t-170) REVERT: J 76 ASP cc_start: 0.7294 (m-30) cc_final: 0.6867 (m-30) REVERT: J 109 ILE cc_start: 0.9312 (pt) cc_final: 0.9049 (mt) REVERT: J 142 TYR cc_start: 0.8667 (m-80) cc_final: 0.8449 (m-80) REVERT: J 158 HIS cc_start: 0.8349 (t70) cc_final: 0.8040 (t-170) REVERT: K 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8862 (mt) REVERT: K 152 ARG cc_start: 0.9113 (mtm110) cc_final: 0.8748 (mtm-85) REVERT: K 158 HIS cc_start: 0.8476 (t70) cc_final: 0.8232 (t70) REVERT: K 159 LYS cc_start: 0.9183 (ttpt) cc_final: 0.8690 (tttt) REVERT: K 176 GLN cc_start: 0.7127 (tp40) cc_final: 0.6581 (tp-100) REVERT: L 159 LYS cc_start: 0.9035 (ttpt) cc_final: 0.8316 (ttpt) REVERT: L 168 ILE cc_start: 0.6314 (tt) cc_final: 0.5999 (tt) REVERT: M 150 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8198 (p) REVERT: M 158 HIS cc_start: 0.8595 (t70) cc_final: 0.7970 (t-170) REVERT: M 159 LYS cc_start: 0.9161 (ttpt) cc_final: 0.8628 (tttm) REVERT: N 52 VAL cc_start: 0.9574 (t) cc_final: 0.9318 (t) REVERT: N 109 ILE cc_start: 0.9281 (pt) cc_final: 0.9063 (mp) REVERT: N 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8608 (tt) REVERT: N 159 LYS cc_start: 0.9206 (ttpt) cc_final: 0.8575 (tttt) REVERT: O 52 VAL cc_start: 0.9574 (t) cc_final: 0.9318 (t) REVERT: O 109 ILE cc_start: 0.9281 (pt) cc_final: 0.9063 (mp) REVERT: O 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8608 (tt) REVERT: O 159 LYS cc_start: 0.9206 (ttpt) cc_final: 0.8575 (tttt) REVERT: P 76 ASP cc_start: 0.7294 (m-30) cc_final: 0.6867 (m-30) REVERT: P 109 ILE cc_start: 0.9312 (pt) cc_final: 0.9049 (mt) REVERT: P 142 TYR cc_start: 0.8667 (m-80) cc_final: 0.8449 (m-80) REVERT: P 158 HIS cc_start: 0.8349 (t70) cc_final: 0.8040 (t-170) REVERT: Q 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8862 (mt) REVERT: Q 152 ARG cc_start: 0.9113 (mtm110) cc_final: 0.8748 (mtm-85) REVERT: Q 158 HIS cc_start: 0.8476 (t70) cc_final: 0.8232 (t70) REVERT: Q 159 LYS cc_start: 0.9183 (ttpt) cc_final: 0.8690 (tttt) REVERT: Q 176 GLN cc_start: 0.7127 (tp40) cc_final: 0.6581 (tp-100) REVERT: R 159 LYS cc_start: 0.9035 (ttpt) cc_final: 0.8316 (ttpt) REVERT: R 168 ILE cc_start: 0.6314 (tt) cc_final: 0.5999 (tt) REVERT: S 150 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8198 (p) REVERT: S 158 HIS cc_start: 0.8595 (t70) cc_final: 0.7970 (t-170) REVERT: S 159 LYS cc_start: 0.9161 (ttpt) cc_final: 0.8628 (tttm) REVERT: T 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8861 (mt) REVERT: T 152 ARG cc_start: 0.9119 (mtm110) cc_final: 0.8760 (mtm-85) REVERT: T 158 HIS cc_start: 0.8474 (t70) cc_final: 0.8247 (t70) REVERT: T 159 LYS cc_start: 0.9179 (ttpt) cc_final: 0.8681 (tttt) REVERT: T 176 GLN cc_start: 0.7125 (tp40) cc_final: 0.6583 (tp-100) REVERT: U 159 LYS cc_start: 0.9045 (ttpt) cc_final: 0.8322 (ttpt) REVERT: U 168 ILE cc_start: 0.6317 (tt) cc_final: 0.6003 (tt) REVERT: V 150 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8201 (p) REVERT: V 158 HIS cc_start: 0.8601 (t70) cc_final: 0.7976 (t-170) REVERT: V 159 LYS cc_start: 0.9159 (ttpt) cc_final: 0.8630 (tttm) REVERT: W 52 VAL cc_start: 0.9576 (t) cc_final: 0.9321 (t) REVERT: W 109 ILE cc_start: 0.9279 (pt) cc_final: 0.9062 (mp) REVERT: W 143 ILE cc_start: 0.9084 (tp) cc_final: 0.8604 (tt) REVERT: W 159 LYS cc_start: 0.9210 (ttpt) cc_final: 0.8582 (tttt) REVERT: X 76 ASP cc_start: 0.7294 (m-30) cc_final: 0.6869 (m-30) REVERT: X 109 ILE cc_start: 0.9308 (pt) cc_final: 0.9049 (mt) REVERT: X 142 TYR cc_start: 0.8665 (m-80) cc_final: 0.8448 (m-80) REVERT: X 158 HIS cc_start: 0.8358 (t70) cc_final: 0.8046 (t-170) REVERT: Y 159 LYS cc_start: 0.9035 (ttpt) cc_final: 0.8316 (ttpt) REVERT: Y 168 ILE cc_start: 0.6314 (tt) cc_final: 0.5999 (tt) REVERT: Z 150 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8198 (p) REVERT: Z 158 HIS cc_start: 0.8595 (t70) cc_final: 0.7970 (t-170) REVERT: Z 159 LYS cc_start: 0.9161 (ttpt) cc_final: 0.8628 (tttm) REVERT: 0 52 VAL cc_start: 0.9574 (t) cc_final: 0.9318 (t) REVERT: 0 109 ILE cc_start: 0.9281 (pt) cc_final: 0.9063 (mp) REVERT: 0 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8608 (tt) REVERT: 0 159 LYS cc_start: 0.9206 (ttpt) cc_final: 0.8575 (tttt) REVERT: 1 76 ASP cc_start: 0.7294 (m-30) cc_final: 0.6867 (m-30) REVERT: 1 109 ILE cc_start: 0.9312 (pt) cc_final: 0.9049 (mt) REVERT: 1 142 TYR cc_start: 0.8667 (m-80) cc_final: 0.8449 (m-80) REVERT: 1 158 HIS cc_start: 0.8349 (t70) cc_final: 0.8040 (t-170) REVERT: 2 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8862 (mt) REVERT: 2 152 ARG cc_start: 0.9113 (mtm110) cc_final: 0.8748 (mtm-85) REVERT: 2 158 HIS cc_start: 0.8476 (t70) cc_final: 0.8232 (t70) REVERT: 2 159 LYS cc_start: 0.9183 (ttpt) cc_final: 0.8690 (tttt) REVERT: 2 176 GLN cc_start: 0.7127 (tp40) cc_final: 0.6581 (tp-100) REVERT: 3 52 VAL cc_start: 0.9578 (t) cc_final: 0.9323 (t) REVERT: 3 109 ILE cc_start: 0.9281 (pt) cc_final: 0.9063 (mp) REVERT: 3 143 ILE cc_start: 0.9088 (tp) cc_final: 0.8612 (tt) REVERT: 3 159 LYS cc_start: 0.9208 (ttpt) cc_final: 0.8573 (tttt) REVERT: 4 76 ASP cc_start: 0.7291 (m-30) cc_final: 0.6862 (m-30) REVERT: 4 109 ILE cc_start: 0.9308 (pt) cc_final: 0.9049 (mt) REVERT: 4 142 TYR cc_start: 0.8667 (m-80) cc_final: 0.8451 (m-80) REVERT: 4 158 HIS cc_start: 0.8352 (t70) cc_final: 0.8029 (t-170) REVERT: 5 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8858 (mt) REVERT: 5 152 ARG cc_start: 0.9120 (mtm110) cc_final: 0.8756 (mtm-85) REVERT: 5 158 HIS cc_start: 0.8473 (t70) cc_final: 0.8234 (t70) REVERT: 5 159 LYS cc_start: 0.9184 (ttpt) cc_final: 0.8692 (tttt) REVERT: 5 176 GLN cc_start: 0.7126 (tp40) cc_final: 0.6583 (tp-100) REVERT: 6 159 LYS cc_start: 0.9038 (ttpt) cc_final: 0.8318 (ttpt) REVERT: 6 168 ILE cc_start: 0.6321 (tt) cc_final: 0.6005 (tt) REVERT: 7 150 VAL cc_start: 0.8856 (OUTLIER) cc_final: 0.8203 (p) REVERT: 7 158 HIS cc_start: 0.8599 (t70) cc_final: 0.7978 (t-170) REVERT: 7 159 LYS cc_start: 0.9165 (ttpt) cc_final: 0.8638 (tttm) REVERT: 8 76 ASP cc_start: 0.7296 (m-30) cc_final: 0.6863 (m-30) REVERT: 8 109 ILE cc_start: 0.9309 (pt) cc_final: 0.9051 (mt) REVERT: 8 142 TYR cc_start: 0.8669 (m-80) cc_final: 0.8458 (m-80) REVERT: 8 158 HIS cc_start: 0.8356 (t70) cc_final: 0.8029 (t-170) REVERT: 9 109 ILE cc_start: 0.9408 (pt) cc_final: 0.8858 (mt) REVERT: 9 152 ARG cc_start: 0.9113 (mtm110) cc_final: 0.8750 (mtm-85) REVERT: 9 158 HIS cc_start: 0.8471 (t70) cc_final: 0.8233 (t70) REVERT: 9 159 LYS cc_start: 0.9182 (ttpt) cc_final: 0.8687 (tttt) REVERT: 9 176 GLN cc_start: 0.7120 (tp40) cc_final: 0.6578 (tp-100) REVERT: a 159 LYS cc_start: 0.9042 (ttpt) cc_final: 0.8326 (ttpt) REVERT: a 168 ILE cc_start: 0.6321 (tt) cc_final: 0.6009 (tt) REVERT: b 150 VAL cc_start: 0.8860 (OUTLIER) cc_final: 0.8205 (p) REVERT: b 158 HIS cc_start: 0.8599 (t70) cc_final: 0.7968 (t-170) REVERT: b 159 LYS cc_start: 0.9164 (ttpt) cc_final: 0.8632 (tttm) REVERT: c 52 VAL cc_start: 0.9579 (t) cc_final: 0.9325 (t) REVERT: c 109 ILE cc_start: 0.9277 (pt) cc_final: 0.9062 (mp) REVERT: c 143 ILE cc_start: 0.9083 (tp) cc_final: 0.8602 (tt) REVERT: c 159 LYS cc_start: 0.9201 (ttpt) cc_final: 0.8570 (tttt) REVERT: d 52 VAL cc_start: 0.9579 (t) cc_final: 0.9325 (t) REVERT: d 109 ILE cc_start: 0.9277 (pt) cc_final: 0.9062 (mp) REVERT: d 143 ILE cc_start: 0.9083 (tp) cc_final: 0.8602 (tt) REVERT: d 159 LYS cc_start: 0.9201 (ttpt) cc_final: 0.8570 (tttt) REVERT: e 76 ASP cc_start: 0.7296 (m-30) cc_final: 0.6863 (m-30) REVERT: e 109 ILE cc_start: 0.9309 (pt) cc_final: 0.9051 (mt) REVERT: e 142 TYR cc_start: 0.8669 (m-80) cc_final: 0.8458 (m-80) REVERT: e 158 HIS cc_start: 0.8356 (t70) cc_final: 0.8029 (t-170) REVERT: f 109 ILE cc_start: 0.9408 (pt) cc_final: 0.8858 (mt) REVERT: f 152 ARG cc_start: 0.9113 (mtm110) cc_final: 0.8750 (mtm-85) REVERT: f 158 HIS cc_start: 0.8471 (t70) cc_final: 0.8233 (t70) REVERT: f 159 LYS cc_start: 0.9182 (ttpt) cc_final: 0.8687 (tttt) REVERT: f 176 GLN cc_start: 0.7120 (tp40) cc_final: 0.6578 (tp-100) REVERT: g 159 LYS cc_start: 0.9042 (ttpt) cc_final: 0.8326 (ttpt) REVERT: g 168 ILE cc_start: 0.6321 (tt) cc_final: 0.6009 (tt) REVERT: h 150 VAL cc_start: 0.8860 (OUTLIER) cc_final: 0.8205 (p) REVERT: h 158 HIS cc_start: 0.8599 (t70) cc_final: 0.7968 (t-170) REVERT: h 159 LYS cc_start: 0.9164 (ttpt) cc_final: 0.8632 (tttm) REVERT: i 76 ASP cc_start: 0.7294 (m-30) cc_final: 0.6869 (m-30) REVERT: i 109 ILE cc_start: 0.9308 (pt) cc_final: 0.9049 (mt) REVERT: i 142 TYR cc_start: 0.8665 (m-80) cc_final: 0.8448 (m-80) REVERT: i 158 HIS cc_start: 0.8358 (t70) cc_final: 0.8046 (t-170) REVERT: j 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8861 (mt) REVERT: j 152 ARG cc_start: 0.9119 (mtm110) cc_final: 0.8760 (mtm-85) REVERT: j 158 HIS cc_start: 0.8474 (t70) cc_final: 0.8247 (t70) REVERT: j 159 LYS cc_start: 0.9179 (ttpt) cc_final: 0.8681 (tttt) REVERT: j 176 GLN cc_start: 0.7125 (tp40) cc_final: 0.6583 (tp-100) REVERT: k 159 LYS cc_start: 0.9045 (ttpt) cc_final: 0.8322 (ttpt) REVERT: k 168 ILE cc_start: 0.6317 (tt) cc_final: 0.6003 (tt) REVERT: l 150 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8201 (p) REVERT: l 158 HIS cc_start: 0.8601 (t70) cc_final: 0.7976 (t-170) REVERT: l 159 LYS cc_start: 0.9159 (ttpt) cc_final: 0.8630 (tttm) REVERT: m 52 VAL cc_start: 0.9576 (t) cc_final: 0.9321 (t) REVERT: m 109 ILE cc_start: 0.9279 (pt) cc_final: 0.9062 (mp) REVERT: m 143 ILE cc_start: 0.9084 (tp) cc_final: 0.8604 (tt) REVERT: m 159 LYS cc_start: 0.9210 (ttpt) cc_final: 0.8582 (tttt) REVERT: n 109 ILE cc_start: 0.9408 (pt) cc_final: 0.8858 (mt) REVERT: n 152 ARG cc_start: 0.9113 (mtm110) cc_final: 0.8750 (mtm-85) REVERT: n 158 HIS cc_start: 0.8471 (t70) cc_final: 0.8233 (t70) REVERT: n 159 LYS cc_start: 0.9182 (ttpt) cc_final: 0.8687 (tttt) REVERT: n 176 GLN cc_start: 0.7120 (tp40) cc_final: 0.6578 (tp-100) REVERT: o 159 LYS cc_start: 0.9042 (ttpt) cc_final: 0.8326 (ttpt) REVERT: o 168 ILE cc_start: 0.6321 (tt) cc_final: 0.6009 (tt) REVERT: p 150 VAL cc_start: 0.8860 (OUTLIER) cc_final: 0.8205 (p) REVERT: p 158 HIS cc_start: 0.8599 (t70) cc_final: 0.7968 (t-170) REVERT: p 159 LYS cc_start: 0.9164 (ttpt) cc_final: 0.8632 (tttm) REVERT: q 52 VAL cc_start: 0.9579 (t) cc_final: 0.9325 (t) REVERT: q 109 ILE cc_start: 0.9277 (pt) cc_final: 0.9062 (mp) REVERT: q 143 ILE cc_start: 0.9083 (tp) cc_final: 0.8602 (tt) REVERT: q 159 LYS cc_start: 0.9201 (ttpt) cc_final: 0.8570 (tttt) REVERT: r 76 ASP cc_start: 0.7296 (m-30) cc_final: 0.6863 (m-30) REVERT: r 109 ILE cc_start: 0.9309 (pt) cc_final: 0.9051 (mt) REVERT: r 142 TYR cc_start: 0.8669 (m-80) cc_final: 0.8458 (m-80) REVERT: r 158 HIS cc_start: 0.8356 (t70) cc_final: 0.8029 (t-170) REVERT: s 159 LYS cc_start: 0.9045 (ttpt) cc_final: 0.8322 (ttpt) REVERT: s 168 ILE cc_start: 0.6317 (tt) cc_final: 0.6003 (tt) REVERT: t 150 VAL cc_start: 0.8855 (OUTLIER) cc_final: 0.8201 (p) REVERT: t 158 HIS cc_start: 0.8601 (t70) cc_final: 0.7976 (t-170) REVERT: t 159 LYS cc_start: 0.9159 (ttpt) cc_final: 0.8630 (tttm) REVERT: v 52 VAL cc_start: 0.9576 (t) cc_final: 0.9321 (t) REVERT: v 109 ILE cc_start: 0.9279 (pt) cc_final: 0.9062 (mp) REVERT: v 143 ILE cc_start: 0.9084 (tp) cc_final: 0.8604 (tt) REVERT: v 159 LYS cc_start: 0.9210 (ttpt) cc_final: 0.8582 (tttt) REVERT: w 76 ASP cc_start: 0.7294 (m-30) cc_final: 0.6869 (m-30) REVERT: w 109 ILE cc_start: 0.9308 (pt) cc_final: 0.9049 (mt) REVERT: w 142 TYR cc_start: 0.8665 (m-80) cc_final: 0.8448 (m-80) REVERT: w 158 HIS cc_start: 0.8358 (t70) cc_final: 0.8046 (t-170) REVERT: x 109 ILE cc_start: 0.9410 (pt) cc_final: 0.8861 (mt) REVERT: x 152 ARG cc_start: 0.9119 (mtm110) cc_final: 0.8760 (mtm-85) REVERT: x 158 HIS cc_start: 0.8474 (t70) cc_final: 0.8247 (t70) REVERT: x 159 LYS cc_start: 0.9179 (ttpt) cc_final: 0.8681 (tttt) REVERT: x 176 GLN cc_start: 0.7125 (tp40) cc_final: 0.6583 (tp-100) outliers start: 60 outliers final: 36 residues processed: 2031 average time/residue: 0.8557 time to fit residues: 2956.5862 Evaluate side-chains 1653 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 1605 time to evaluate : 8.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain x residue 150 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 911 optimal weight: 6.9990 chunk 818 optimal weight: 6.9990 chunk 454 optimal weight: 4.9990 chunk 279 optimal weight: 0.5980 chunk 552 optimal weight: 8.9990 chunk 437 optimal weight: 9.9990 chunk 846 optimal weight: 10.0000 chunk 327 optimal weight: 5.9990 chunk 514 optimal weight: 10.0000 chunk 630 optimal weight: 8.9990 chunk 980 optimal weight: 6.9990 overall best weight: 5.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 83 GLN u 171 ASN u 190 GLN ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 GLN A 171 ASN A 190 GLN ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 83 GLN B 158 HIS B 171 ASN B 190 GLN ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 83 GLN C 190 GLN ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 83 GLN D 190 GLN ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 GLN E 190 GLN ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 83 GLN F 171 ASN F 190 GLN ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 83 GLN G 171 ASN G 190 GLN ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 83 GLN H 158 HIS H 171 ASN H 190 GLN ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 83 GLN I 190 GLN ** I 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 83 GLN J 190 GLN ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 83 GLN K 190 GLN ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 83 GLN L 171 ASN L 190 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 83 GLN M 171 ASN M 190 GLN ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN N 158 HIS N 171 ASN N 190 GLN ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 83 GLN O 158 HIS O 171 ASN O 190 GLN ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 83 GLN P 190 GLN ** P 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 83 GLN Q 190 GLN ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 83 GLN R 171 ASN R 190 GLN ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 83 GLN S 171 ASN S 190 GLN ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 GLN T 190 GLN ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 83 GLN U 171 ASN U 190 GLN ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 83 GLN V 171 ASN V 190 GLN ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 83 GLN W 158 HIS W 171 ASN W 190 GLN ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 83 GLN X 190 GLN ** X 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 83 GLN Y 171 ASN Y 190 GLN ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 83 GLN Z 171 ASN Z 190 GLN ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 83 GLN 0 158 HIS 0 171 ASN 0 190 GLN ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 83 GLN 1 190 GLN ** 1 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 83 GLN 2 190 GLN ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 83 GLN 3 158 HIS 3 171 ASN 3 190 GLN ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 83 GLN 4 190 GLN ** 4 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 83 GLN 5 190 GLN ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 83 GLN 6 171 ASN 6 190 GLN ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 83 GLN 7 171 ASN 7 190 GLN ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 83 GLN 8 190 GLN ** 8 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 83 GLN 9 190 GLN ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 83 GLN a 171 ASN a 190 GLN ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 83 GLN b 171 ASN b 190 GLN ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 83 GLN c 158 HIS c 171 ASN c 190 GLN ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 83 GLN d 158 HIS d 171 ASN d 190 GLN ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 83 GLN e 190 GLN ** e 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 83 GLN f 190 GLN ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 83 GLN g 171 ASN g 190 GLN ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 83 GLN h 171 ASN h 190 GLN ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 83 GLN i 190 GLN ** i 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 83 GLN j 190 GLN ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 83 GLN k 171 ASN k 190 GLN ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 83 GLN l 171 ASN l 190 GLN ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 83 GLN m 158 HIS m 171 ASN m 190 GLN ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 83 GLN n 190 GLN ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 83 GLN o 171 ASN o 190 GLN ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 83 GLN p 171 ASN p 190 GLN ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 83 GLN q 158 HIS q 171 ASN q 190 GLN ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 83 GLN r 190 GLN ** r 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 83 GLN s 171 ASN s 190 GLN ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 83 GLN t 171 ASN t 190 GLN ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 83 GLN v 158 HIS v 171 ASN v 190 GLN ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 83 GLN w 190 GLN ** w 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 83 GLN x 190 GLN ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 168 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.2275 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 97320 Z= 0.212 Angle : 0.662 8.146 132600 Z= 0.335 Chirality : 0.046 0.146 13260 Planarity : 0.006 0.043 17400 Dihedral : 6.035 24.344 12648 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 12.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.14 % Favored : 87.86 % Rotamer: Outliers : 2.41 % Allowed : 14.01 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.86 (0.07), residues: 11220 helix: None (None), residues: 0 sheet: -2.30 (0.07), residues: 3900 loop : -2.86 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP Q 185 HIS 0.002 0.001 HIS 3 158 PHE 0.029 0.002 PHE C 174 TYR 0.021 0.002 TYR 3 157 ARG 0.006 0.001 ARG 7 223 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1929 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1689 time to evaluate : 8.722 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 159 LYS cc_start: 0.8956 (ttpt) cc_final: 0.8274 (ptmt) REVERT: A 150 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8646 (p) REVERT: A 157 TYR cc_start: 0.8687 (t80) cc_final: 0.8214 (t80) REVERT: A 158 HIS cc_start: 0.8514 (t70) cc_final: 0.8027 (t-170) REVERT: A 159 LYS cc_start: 0.9026 (ttpt) cc_final: 0.8430 (tttm) REVERT: B 52 VAL cc_start: 0.9537 (t) cc_final: 0.9328 (t) REVERT: B 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8678 (tt) REVERT: B 159 LYS cc_start: 0.9160 (ttpt) cc_final: 0.8482 (tttt) REVERT: B 185 TRP cc_start: 0.8973 (m100) cc_final: 0.8706 (m-90) REVERT: C 109 ILE cc_start: 0.9357 (pt) cc_final: 0.9021 (mt) REVERT: C 134 GLU cc_start: 0.8015 (tp30) cc_final: 0.7703 (tp30) REVERT: C 158 HIS cc_start: 0.8144 (t70) cc_final: 0.7812 (t-170) REVERT: D 52 VAL cc_start: 0.9499 (t) cc_final: 0.9277 (t) REVERT: D 109 ILE cc_start: 0.9365 (pt) cc_final: 0.8819 (mt) REVERT: D 159 LYS cc_start: 0.9123 (ttpt) cc_final: 0.8619 (tttt) REVERT: D 176 GLN cc_start: 0.6653 (tp40) cc_final: 0.6140 (tp-100) REVERT: E 52 VAL cc_start: 0.9499 (t) cc_final: 0.9277 (t) REVERT: E 109 ILE cc_start: 0.9365 (pt) cc_final: 0.8819 (mt) REVERT: E 159 LYS cc_start: 0.9123 (ttpt) cc_final: 0.8619 (tttt) REVERT: E 176 GLN cc_start: 0.6653 (tp40) cc_final: 0.6140 (tp-100) REVERT: F 159 LYS cc_start: 0.8956 (ttpt) cc_final: 0.8274 (ptmt) REVERT: G 150 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8646 (p) REVERT: G 157 TYR cc_start: 0.8687 (t80) cc_final: 0.8214 (t80) REVERT: G 158 HIS cc_start: 0.8514 (t70) cc_final: 0.8027 (t-170) REVERT: G 159 LYS cc_start: 0.9026 (ttpt) cc_final: 0.8430 (tttm) REVERT: H 52 VAL cc_start: 0.9537 (t) cc_final: 0.9328 (t) REVERT: H 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8678 (tt) REVERT: H 159 LYS cc_start: 0.9160 (ttpt) cc_final: 0.8482 (tttt) REVERT: H 185 TRP cc_start: 0.8973 (m100) cc_final: 0.8706 (m-90) REVERT: I 109 ILE cc_start: 0.9357 (pt) cc_final: 0.9021 (mt) REVERT: I 134 GLU cc_start: 0.8015 (tp30) cc_final: 0.7703 (tp30) REVERT: I 158 HIS cc_start: 0.8144 (t70) cc_final: 0.7812 (t-170) REVERT: J 109 ILE cc_start: 0.9359 (pt) cc_final: 0.9022 (mt) REVERT: J 134 GLU cc_start: 0.8015 (tp30) cc_final: 0.7704 (tp30) REVERT: J 158 HIS cc_start: 0.8149 (t70) cc_final: 0.7827 (t-170) REVERT: K 52 VAL cc_start: 0.9501 (t) cc_final: 0.9279 (t) REVERT: K 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8819 (mt) REVERT: K 159 LYS cc_start: 0.9122 (ttpt) cc_final: 0.8618 (tttt) REVERT: K 176 GLN cc_start: 0.6657 (tp40) cc_final: 0.6145 (tp-100) REVERT: L 159 LYS cc_start: 0.8955 (ttpt) cc_final: 0.8279 (ptmt) REVERT: M 150 VAL cc_start: 0.9082 (OUTLIER) cc_final: 0.8644 (p) REVERT: M 157 TYR cc_start: 0.8682 (t80) cc_final: 0.8215 (t80) REVERT: M 158 HIS cc_start: 0.8506 (t70) cc_final: 0.8012 (t-170) REVERT: M 159 LYS cc_start: 0.9019 (ttpt) cc_final: 0.8417 (tttm) REVERT: N 52 VAL cc_start: 0.9533 (t) cc_final: 0.9326 (t) REVERT: N 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8674 (tt) REVERT: N 159 LYS cc_start: 0.9166 (ttpt) cc_final: 0.8486 (tttt) REVERT: N 185 TRP cc_start: 0.8972 (m100) cc_final: 0.8707 (m-90) REVERT: O 52 VAL cc_start: 0.9533 (t) cc_final: 0.9326 (t) REVERT: O 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8674 (tt) REVERT: O 159 LYS cc_start: 0.9166 (ttpt) cc_final: 0.8486 (tttt) REVERT: O 185 TRP cc_start: 0.8972 (m100) cc_final: 0.8707 (m-90) REVERT: P 109 ILE cc_start: 0.9359 (pt) cc_final: 0.9022 (mt) REVERT: P 134 GLU cc_start: 0.8015 (tp30) cc_final: 0.7704 (tp30) REVERT: P 158 HIS cc_start: 0.8149 (t70) cc_final: 0.7827 (t-170) REVERT: Q 52 VAL cc_start: 0.9501 (t) cc_final: 0.9279 (t) REVERT: Q 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8819 (mt) REVERT: Q 159 LYS cc_start: 0.9121 (ttpt) cc_final: 0.8618 (tttt) REVERT: Q 176 GLN cc_start: 0.6657 (tp40) cc_final: 0.6145 (tp-100) REVERT: R 159 LYS cc_start: 0.8955 (ttpt) cc_final: 0.8279 (ptmt) REVERT: S 150 VAL cc_start: 0.9082 (OUTLIER) cc_final: 0.8644 (p) REVERT: S 157 TYR cc_start: 0.8682 (t80) cc_final: 0.8215 (t80) REVERT: S 158 HIS cc_start: 0.8506 (t70) cc_final: 0.8012 (t-170) REVERT: S 159 LYS cc_start: 0.9019 (ttpt) cc_final: 0.8417 (tttm) REVERT: T 52 VAL cc_start: 0.9499 (t) cc_final: 0.9278 (t) REVERT: T 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8821 (mt) REVERT: T 159 LYS cc_start: 0.9120 (ttpt) cc_final: 0.8611 (tttt) REVERT: T 176 GLN cc_start: 0.6660 (tp40) cc_final: 0.6147 (tp-100) REVERT: U 159 LYS cc_start: 0.8965 (ttpt) cc_final: 0.8281 (ptmt) REVERT: V 150 VAL cc_start: 0.9083 (OUTLIER) cc_final: 0.8648 (p) REVERT: V 157 TYR cc_start: 0.8690 (t80) cc_final: 0.8218 (t80) REVERT: V 158 HIS cc_start: 0.8512 (t70) cc_final: 0.8025 (t-170) REVERT: V 159 LYS cc_start: 0.9015 (ttpt) cc_final: 0.8421 (tttm) REVERT: W 52 VAL cc_start: 0.9535 (t) cc_final: 0.9326 (t) REVERT: W 143 ILE cc_start: 0.9132 (tp) cc_final: 0.8669 (tt) REVERT: W 159 LYS cc_start: 0.9163 (ttpt) cc_final: 0.8486 (tttt) REVERT: W 185 TRP cc_start: 0.8972 (m100) cc_final: 0.8710 (m-90) REVERT: X 109 ILE cc_start: 0.9355 (pt) cc_final: 0.9020 (mt) REVERT: X 134 GLU cc_start: 0.8018 (tp30) cc_final: 0.7706 (tp30) REVERT: X 158 HIS cc_start: 0.8157 (t70) cc_final: 0.7834 (t-170) REVERT: Y 159 LYS cc_start: 0.8955 (ttpt) cc_final: 0.8279 (ptmt) REVERT: Z 150 VAL cc_start: 0.9082 (OUTLIER) cc_final: 0.8644 (p) REVERT: Z 157 TYR cc_start: 0.8682 (t80) cc_final: 0.8215 (t80) REVERT: Z 158 HIS cc_start: 0.8506 (t70) cc_final: 0.8012 (t-170) REVERT: Z 159 LYS cc_start: 0.9019 (ttpt) cc_final: 0.8417 (tttm) REVERT: 0 52 VAL cc_start: 0.9533 (t) cc_final: 0.9326 (t) REVERT: 0 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8674 (tt) REVERT: 0 159 LYS cc_start: 0.9166 (ttpt) cc_final: 0.8486 (tttt) REVERT: 0 185 TRP cc_start: 0.8972 (m100) cc_final: 0.8707 (m-90) REVERT: 1 109 ILE cc_start: 0.9359 (pt) cc_final: 0.9022 (mt) REVERT: 1 134 GLU cc_start: 0.8015 (tp30) cc_final: 0.7704 (tp30) REVERT: 1 158 HIS cc_start: 0.8149 (t70) cc_final: 0.7827 (t-170) REVERT: 2 52 VAL cc_start: 0.9501 (t) cc_final: 0.9279 (t) REVERT: 2 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8819 (mt) REVERT: 2 159 LYS cc_start: 0.9121 (ttpt) cc_final: 0.8618 (tttt) REVERT: 2 176 GLN cc_start: 0.6657 (tp40) cc_final: 0.6145 (tp-100) REVERT: 3 52 VAL cc_start: 0.9537 (t) cc_final: 0.9328 (t) REVERT: 3 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8679 (tt) REVERT: 3 159 LYS cc_start: 0.9160 (ttpt) cc_final: 0.8482 (tttt) REVERT: 3 185 TRP cc_start: 0.8973 (m100) cc_final: 0.8706 (m-90) REVERT: 4 109 ILE cc_start: 0.9357 (pt) cc_final: 0.9022 (mt) REVERT: 4 134 GLU cc_start: 0.8015 (tp30) cc_final: 0.7703 (tp30) REVERT: 4 158 HIS cc_start: 0.8144 (t70) cc_final: 0.7811 (t-170) REVERT: 5 52 VAL cc_start: 0.9499 (t) cc_final: 0.9277 (t) REVERT: 5 109 ILE cc_start: 0.9365 (pt) cc_final: 0.8818 (mt) REVERT: 5 159 LYS cc_start: 0.9123 (ttpt) cc_final: 0.8619 (tttt) REVERT: 5 176 GLN cc_start: 0.6653 (tp40) cc_final: 0.6140 (tp-100) REVERT: 6 159 LYS cc_start: 0.8956 (ttpt) cc_final: 0.8274 (ptmt) REVERT: 7 150 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8646 (p) REVERT: 7 157 TYR cc_start: 0.8687 (t80) cc_final: 0.8214 (t80) REVERT: 7 158 HIS cc_start: 0.8514 (t70) cc_final: 0.8027 (t-170) REVERT: 7 159 LYS cc_start: 0.9026 (ttpt) cc_final: 0.8430 (tttm) REVERT: 8 109 ILE cc_start: 0.9356 (pt) cc_final: 0.9022 (mt) REVERT: 8 134 GLU cc_start: 0.8016 (tp30) cc_final: 0.7703 (tp30) REVERT: 8 158 HIS cc_start: 0.8153 (t70) cc_final: 0.7808 (t-170) REVERT: 9 52 VAL cc_start: 0.9498 (t) cc_final: 0.9274 (t) REVERT: 9 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8818 (mt) REVERT: 9 159 LYS cc_start: 0.9122 (ttpt) cc_final: 0.8616 (tttt) REVERT: 9 176 GLN cc_start: 0.6662 (tp40) cc_final: 0.6148 (tp-100) REVERT: a 159 LYS cc_start: 0.8959 (ttpt) cc_final: 0.8283 (ptmt) REVERT: b 150 VAL cc_start: 0.9088 (OUTLIER) cc_final: 0.8649 (p) REVERT: b 157 TYR cc_start: 0.8677 (t80) cc_final: 0.8207 (t80) REVERT: b 158 HIS cc_start: 0.8508 (t70) cc_final: 0.8012 (t-170) REVERT: b 159 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8423 (tttm) REVERT: c 52 VAL cc_start: 0.9540 (t) cc_final: 0.9332 (t) REVERT: c 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8670 (tt) REVERT: c 159 LYS cc_start: 0.9163 (ttpt) cc_final: 0.8483 (tttt) REVERT: c 185 TRP cc_start: 0.8969 (m100) cc_final: 0.8705 (m-90) REVERT: d 52 VAL cc_start: 0.9540 (t) cc_final: 0.9332 (t) REVERT: d 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8670 (tt) REVERT: d 159 LYS cc_start: 0.9163 (ttpt) cc_final: 0.8483 (tttt) REVERT: d 185 TRP cc_start: 0.8969 (m100) cc_final: 0.8705 (m-90) REVERT: e 109 ILE cc_start: 0.9356 (pt) cc_final: 0.9022 (mt) REVERT: e 134 GLU cc_start: 0.8016 (tp30) cc_final: 0.7703 (tp30) REVERT: e 158 HIS cc_start: 0.8153 (t70) cc_final: 0.7808 (t-170) REVERT: f 52 VAL cc_start: 0.9498 (t) cc_final: 0.9274 (t) REVERT: f 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8818 (mt) REVERT: f 159 LYS cc_start: 0.9122 (ttpt) cc_final: 0.8616 (tttt) REVERT: f 176 GLN cc_start: 0.6662 (tp40) cc_final: 0.6148 (tp-100) REVERT: g 159 LYS cc_start: 0.8959 (ttpt) cc_final: 0.8283 (ptmt) REVERT: h 150 VAL cc_start: 0.9088 (OUTLIER) cc_final: 0.8649 (p) REVERT: h 157 TYR cc_start: 0.8677 (t80) cc_final: 0.8207 (t80) REVERT: h 158 HIS cc_start: 0.8508 (t70) cc_final: 0.8011 (t-170) REVERT: h 159 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8423 (tttm) REVERT: i 109 ILE cc_start: 0.9355 (pt) cc_final: 0.9020 (mt) REVERT: i 134 GLU cc_start: 0.8018 (tp30) cc_final: 0.7706 (tp30) REVERT: i 158 HIS cc_start: 0.8157 (t70) cc_final: 0.7834 (t-170) REVERT: j 52 VAL cc_start: 0.9499 (t) cc_final: 0.9278 (t) REVERT: j 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8821 (mt) REVERT: j 159 LYS cc_start: 0.9120 (ttpt) cc_final: 0.8611 (tttt) REVERT: j 176 GLN cc_start: 0.6660 (tp40) cc_final: 0.6148 (tp-100) REVERT: k 159 LYS cc_start: 0.8965 (ttpt) cc_final: 0.8281 (ptmt) REVERT: l 150 VAL cc_start: 0.9083 (OUTLIER) cc_final: 0.8648 (p) REVERT: l 157 TYR cc_start: 0.8691 (t80) cc_final: 0.8218 (t80) REVERT: l 158 HIS cc_start: 0.8512 (t70) cc_final: 0.8025 (t-170) REVERT: l 159 LYS cc_start: 0.9015 (ttpt) cc_final: 0.8421 (tttm) REVERT: m 52 VAL cc_start: 0.9535 (t) cc_final: 0.9326 (t) REVERT: m 143 ILE cc_start: 0.9132 (tp) cc_final: 0.8669 (tt) REVERT: m 159 LYS cc_start: 0.9163 (ttpt) cc_final: 0.8486 (tttt) REVERT: m 185 TRP cc_start: 0.8972 (m100) cc_final: 0.8710 (m-90) REVERT: n 52 VAL cc_start: 0.9498 (t) cc_final: 0.9274 (t) REVERT: n 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8818 (mt) REVERT: n 159 LYS cc_start: 0.9122 (ttpt) cc_final: 0.8616 (tttt) REVERT: n 176 GLN cc_start: 0.6662 (tp40) cc_final: 0.6148 (tp-100) REVERT: o 159 LYS cc_start: 0.8959 (ttpt) cc_final: 0.8283 (ptmt) REVERT: p 150 VAL cc_start: 0.9088 (OUTLIER) cc_final: 0.8649 (p) REVERT: p 157 TYR cc_start: 0.8677 (t80) cc_final: 0.8207 (t80) REVERT: p 158 HIS cc_start: 0.8508 (t70) cc_final: 0.8012 (t-170) REVERT: p 159 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8424 (tttm) REVERT: q 52 VAL cc_start: 0.9540 (t) cc_final: 0.9332 (t) REVERT: q 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8670 (tt) REVERT: q 159 LYS cc_start: 0.9163 (ttpt) cc_final: 0.8483 (tttt) REVERT: q 185 TRP cc_start: 0.8969 (m100) cc_final: 0.8705 (m-90) REVERT: r 109 ILE cc_start: 0.9356 (pt) cc_final: 0.9022 (mt) REVERT: r 134 GLU cc_start: 0.8016 (tp30) cc_final: 0.7703 (tp30) REVERT: r 158 HIS cc_start: 0.8153 (t70) cc_final: 0.7808 (t-170) REVERT: s 159 LYS cc_start: 0.8965 (ttpt) cc_final: 0.8281 (ptmt) REVERT: t 150 VAL cc_start: 0.9083 (OUTLIER) cc_final: 0.8648 (p) REVERT: t 157 TYR cc_start: 0.8691 (t80) cc_final: 0.8218 (t80) REVERT: t 158 HIS cc_start: 0.8512 (t70) cc_final: 0.8025 (t-170) REVERT: t 159 LYS cc_start: 0.9015 (ttpt) cc_final: 0.8421 (tttm) REVERT: v 52 VAL cc_start: 0.9535 (t) cc_final: 0.9326 (t) REVERT: v 143 ILE cc_start: 0.9132 (tp) cc_final: 0.8669 (tt) REVERT: v 159 LYS cc_start: 0.9163 (ttpt) cc_final: 0.8486 (tttt) REVERT: v 185 TRP cc_start: 0.8972 (m100) cc_final: 0.8710 (m-90) REVERT: w 109 ILE cc_start: 0.9355 (pt) cc_final: 0.9020 (mt) REVERT: w 134 GLU cc_start: 0.8018 (tp30) cc_final: 0.7706 (tp30) REVERT: w 158 HIS cc_start: 0.8157 (t70) cc_final: 0.7834 (t-170) REVERT: x 52 VAL cc_start: 0.9499 (t) cc_final: 0.9278 (t) REVERT: x 109 ILE cc_start: 0.9366 (pt) cc_final: 0.8821 (mt) REVERT: x 159 LYS cc_start: 0.9120 (ttpt) cc_final: 0.8611 (tttt) REVERT: x 176 GLN cc_start: 0.6660 (tp40) cc_final: 0.6147 (tp-100) outliers start: 240 outliers final: 156 residues processed: 1809 average time/residue: 0.8926 time to fit residues: 2719.2042 Evaluate side-chains 1521 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1353 time to evaluate : 8.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain C residue 78 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 78 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 1 residue 78 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 194 ILE Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 8 residue 78 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 194 ILE Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 203 MET Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain r residue 78 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 194 ILE Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 194 ILE Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 545 optimal weight: 8.9990 chunk 304 optimal weight: 9.9990 chunk 816 optimal weight: 3.9990 chunk 667 optimal weight: 5.9990 chunk 270 optimal weight: 7.9990 chunk 982 optimal weight: 5.9990 chunk 1061 optimal weight: 10.0000 chunk 875 optimal weight: 9.9990 chunk 974 optimal weight: 6.9990 chunk 334 optimal weight: 0.0070 chunk 788 optimal weight: 8.9990 overall best weight: 4.6006 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 158 HIS ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 158 HIS ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 158 HIS ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 158 HIS ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 158 HIS ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 158 HIS ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 171 ASN ** 4 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 158 HIS ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 158 HIS ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 158 HIS ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 158 HIS ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 171 ASN ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 HIS ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 158 HIS ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8196 moved from start: 0.2730 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 97320 Z= 0.188 Angle : 0.606 9.029 132600 Z= 0.310 Chirality : 0.044 0.145 13260 Planarity : 0.005 0.039 17400 Dihedral : 5.749 23.771 12648 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 12.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.73 % Favored : 87.27 % Rotamer: Outliers : 3.39 % Allowed : 16.86 % Favored : 79.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.65 (0.07), residues: 11220 helix: None (None), residues: 0 sheet: -2.10 (0.08), residues: 3900 loop : -2.75 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP p 139 HIS 0.007 0.001 HIS T 158 PHE 0.028 0.002 PHE O 174 TYR 0.021 0.002 TYR N 157 ARG 0.005 0.000 ARG 4 223 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1823 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 1485 time to evaluate : 8.223 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7707 (OUTLIER) cc_final: 0.6877 (p0) REVERT: u 159 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8401 (ptmt) REVERT: A 73 ASP cc_start: 0.7639 (OUTLIER) cc_final: 0.7166 (p0) REVERT: A 75 ASP cc_start: 0.8386 (p0) cc_final: 0.8186 (p0) REVERT: A 150 VAL cc_start: 0.9154 (OUTLIER) cc_final: 0.8693 (p) REVERT: A 158 HIS cc_start: 0.8467 (t70) cc_final: 0.8010 (t-170) REVERT: A 223 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8194 (mtt180) REVERT: B 52 VAL cc_start: 0.9497 (t) cc_final: 0.9291 (t) REVERT: B 143 ILE cc_start: 0.9138 (tp) cc_final: 0.8664 (tt) REVERT: B 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8517 (tttt) REVERT: C 73 ASP cc_start: 0.7490 (OUTLIER) cc_final: 0.6214 (p0) REVERT: C 75 ASP cc_start: 0.8334 (p0) cc_final: 0.7983 (p0) REVERT: C 109 ILE cc_start: 0.9374 (pt) cc_final: 0.9039 (mt) REVERT: C 134 GLU cc_start: 0.7987 (tp30) cc_final: 0.7742 (tp30) REVERT: C 142 TYR cc_start: 0.8594 (m-80) cc_final: 0.8319 (m-80) REVERT: C 158 HIS cc_start: 0.8108 (t70) cc_final: 0.7793 (t-170) REVERT: C 176 GLN cc_start: 0.6684 (tp-100) cc_final: 0.6291 (tp-100) REVERT: D 52 VAL cc_start: 0.9503 (t) cc_final: 0.9293 (t) REVERT: D 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8809 (mt) REVERT: D 176 GLN cc_start: 0.6566 (tp40) cc_final: 0.6166 (tp-100) REVERT: E 52 VAL cc_start: 0.9503 (t) cc_final: 0.9293 (t) REVERT: E 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8809 (mt) REVERT: E 176 GLN cc_start: 0.6566 (tp40) cc_final: 0.6166 (tp-100) REVERT: F 73 ASP cc_start: 0.7707 (OUTLIER) cc_final: 0.6876 (p0) REVERT: F 159 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8401 (ptmt) REVERT: G 73 ASP cc_start: 0.7639 (OUTLIER) cc_final: 0.7166 (p0) REVERT: G 75 ASP cc_start: 0.8386 (p0) cc_final: 0.8186 (p0) REVERT: G 150 VAL cc_start: 0.9154 (OUTLIER) cc_final: 0.8692 (p) REVERT: G 158 HIS cc_start: 0.8467 (t70) cc_final: 0.8011 (t-170) REVERT: G 223 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8194 (mtt180) REVERT: H 52 VAL cc_start: 0.9497 (t) cc_final: 0.9291 (t) REVERT: H 143 ILE cc_start: 0.9138 (tp) cc_final: 0.8663 (tt) REVERT: H 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8518 (tttt) REVERT: I 73 ASP cc_start: 0.7490 (OUTLIER) cc_final: 0.6214 (p0) REVERT: I 75 ASP cc_start: 0.8334 (p0) cc_final: 0.7984 (p0) REVERT: I 109 ILE cc_start: 0.9374 (pt) cc_final: 0.9039 (mt) REVERT: I 134 GLU cc_start: 0.7987 (tp30) cc_final: 0.7742 (tp30) REVERT: I 142 TYR cc_start: 0.8594 (m-80) cc_final: 0.8319 (m-80) REVERT: I 158 HIS cc_start: 0.8108 (t70) cc_final: 0.7793 (t-170) REVERT: I 176 GLN cc_start: 0.6684 (tp-100) cc_final: 0.6291 (tp-100) REVERT: J 73 ASP cc_start: 0.7501 (OUTLIER) cc_final: 0.6216 (p0) REVERT: J 75 ASP cc_start: 0.8321 (p0) cc_final: 0.7981 (p0) REVERT: J 109 ILE cc_start: 0.9376 (pt) cc_final: 0.9036 (mt) REVERT: J 134 GLU cc_start: 0.7985 (tp30) cc_final: 0.7737 (tp30) REVERT: J 142 TYR cc_start: 0.8588 (m-80) cc_final: 0.8314 (m-80) REVERT: J 158 HIS cc_start: 0.8110 (t70) cc_final: 0.7799 (t-170) REVERT: J 176 GLN cc_start: 0.6680 (tp-100) cc_final: 0.6285 (tp-100) REVERT: J 185 TRP cc_start: 0.9085 (m100) cc_final: 0.7092 (m100) REVERT: J 223 ARG cc_start: 0.8087 (ttt180) cc_final: 0.7260 (mtm180) REVERT: K 52 VAL cc_start: 0.9505 (t) cc_final: 0.9292 (t) REVERT: K 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8809 (mt) REVERT: K 176 GLN cc_start: 0.6565 (tp40) cc_final: 0.6160 (tp-100) REVERT: L 73 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.6897 (p0) REVERT: L 159 LYS cc_start: 0.8950 (ttpt) cc_final: 0.8407 (ptmt) REVERT: M 73 ASP cc_start: 0.7642 (OUTLIER) cc_final: 0.7166 (p0) REVERT: M 150 VAL cc_start: 0.9154 (OUTLIER) cc_final: 0.8690 (p) REVERT: M 158 HIS cc_start: 0.8457 (t70) cc_final: 0.7995 (t-170) REVERT: M 223 ARG cc_start: 0.8443 (mtp85) cc_final: 0.8199 (mtt180) REVERT: N 52 VAL cc_start: 0.9493 (t) cc_final: 0.9290 (t) REVERT: N 143 ILE cc_start: 0.9139 (tp) cc_final: 0.8661 (tt) REVERT: N 159 LYS cc_start: 0.9151 (ttpt) cc_final: 0.8522 (tttt) REVERT: O 52 VAL cc_start: 0.9493 (t) cc_final: 0.9291 (t) REVERT: O 143 ILE cc_start: 0.9139 (tp) cc_final: 0.8661 (tt) REVERT: O 159 LYS cc_start: 0.9147 (ttpt) cc_final: 0.8519 (tttt) REVERT: P 73 ASP cc_start: 0.7501 (OUTLIER) cc_final: 0.6216 (p0) REVERT: P 75 ASP cc_start: 0.8321 (p0) cc_final: 0.7981 (p0) REVERT: P 109 ILE cc_start: 0.9376 (pt) cc_final: 0.9036 (mt) REVERT: P 134 GLU cc_start: 0.7985 (tp30) cc_final: 0.7737 (tp30) REVERT: P 142 TYR cc_start: 0.8588 (m-80) cc_final: 0.8314 (m-80) REVERT: P 158 HIS cc_start: 0.8110 (t70) cc_final: 0.7799 (t-170) REVERT: P 176 GLN cc_start: 0.6680 (tp-100) cc_final: 0.6284 (tp-100) REVERT: P 185 TRP cc_start: 0.9085 (m100) cc_final: 0.7092 (m100) REVERT: P 223 ARG cc_start: 0.8087 (ttt180) cc_final: 0.7260 (mtm180) REVERT: Q 52 VAL cc_start: 0.9505 (t) cc_final: 0.9292 (t) REVERT: Q 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8808 (mt) REVERT: Q 176 GLN cc_start: 0.6565 (tp40) cc_final: 0.6160 (tp-100) REVERT: R 73 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.6897 (p0) REVERT: R 159 LYS cc_start: 0.8950 (ttpt) cc_final: 0.8407 (ptmt) REVERT: S 73 ASP cc_start: 0.7642 (OUTLIER) cc_final: 0.7166 (p0) REVERT: S 150 VAL cc_start: 0.9154 (OUTLIER) cc_final: 0.8690 (p) REVERT: S 158 HIS cc_start: 0.8457 (t70) cc_final: 0.7995 (t-170) REVERT: S 223 ARG cc_start: 0.8443 (mtp85) cc_final: 0.8199 (mtt180) REVERT: T 52 VAL cc_start: 0.9501 (t) cc_final: 0.9290 (t) REVERT: T 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8811 (mt) REVERT: T 176 GLN cc_start: 0.6569 (tp40) cc_final: 0.6170 (tp-100) REVERT: U 73 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.6850 (p0) REVERT: U 159 LYS cc_start: 0.8961 (ttpt) cc_final: 0.8414 (ptmt) REVERT: V 73 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.7162 (p0) REVERT: V 75 ASP cc_start: 0.8384 (p0) cc_final: 0.8184 (p0) REVERT: V 150 VAL cc_start: 0.9155 (OUTLIER) cc_final: 0.8690 (p) REVERT: V 158 HIS cc_start: 0.8462 (t70) cc_final: 0.7988 (t-170) REVERT: V 223 ARG cc_start: 0.8442 (mtp85) cc_final: 0.8199 (mtt180) REVERT: W 52 VAL cc_start: 0.9496 (t) cc_final: 0.9292 (t) REVERT: W 143 ILE cc_start: 0.9129 (tp) cc_final: 0.8654 (tt) REVERT: W 159 LYS cc_start: 0.9146 (ttpt) cc_final: 0.8520 (tttt) REVERT: X 73 ASP cc_start: 0.7492 (OUTLIER) cc_final: 0.6218 (p0) REVERT: X 75 ASP cc_start: 0.8334 (p0) cc_final: 0.7985 (p0) REVERT: X 109 ILE cc_start: 0.9375 (pt) cc_final: 0.9039 (mt) REVERT: X 134 GLU cc_start: 0.7991 (tp30) cc_final: 0.7744 (tp30) REVERT: X 142 TYR cc_start: 0.8587 (m-80) cc_final: 0.8313 (m-80) REVERT: X 158 HIS cc_start: 0.8123 (t70) cc_final: 0.7809 (t-170) REVERT: X 176 GLN cc_start: 0.6684 (tp-100) cc_final: 0.6282 (tp-100) REVERT: Y 73 ASP cc_start: 0.7707 (OUTLIER) cc_final: 0.6897 (p0) REVERT: Y 159 LYS cc_start: 0.8950 (ttpt) cc_final: 0.8407 (ptmt) REVERT: Z 73 ASP cc_start: 0.7642 (OUTLIER) cc_final: 0.7167 (p0) REVERT: Z 150 VAL cc_start: 0.9153 (OUTLIER) cc_final: 0.8690 (p) REVERT: Z 158 HIS cc_start: 0.8457 (t70) cc_final: 0.7994 (t-170) REVERT: Z 223 ARG cc_start: 0.8443 (mtp85) cc_final: 0.8199 (mtt180) REVERT: 0 52 VAL cc_start: 0.9493 (t) cc_final: 0.9291 (t) REVERT: 0 143 ILE cc_start: 0.9139 (tp) cc_final: 0.8661 (tt) REVERT: 0 159 LYS cc_start: 0.9147 (ttpt) cc_final: 0.8519 (tttt) REVERT: 1 73 ASP cc_start: 0.7501 (OUTLIER) cc_final: 0.6216 (p0) REVERT: 1 75 ASP cc_start: 0.8321 (p0) cc_final: 0.7981 (p0) REVERT: 1 109 ILE cc_start: 0.9376 (pt) cc_final: 0.9036 (mt) REVERT: 1 134 GLU cc_start: 0.7985 (tp30) cc_final: 0.7738 (tp30) REVERT: 1 142 TYR cc_start: 0.8588 (m-80) cc_final: 0.8314 (m-80) REVERT: 1 158 HIS cc_start: 0.8110 (t70) cc_final: 0.7799 (t-170) REVERT: 1 176 GLN cc_start: 0.6680 (tp-100) cc_final: 0.6285 (tp-100) REVERT: 1 185 TRP cc_start: 0.9085 (m100) cc_final: 0.7092 (m100) REVERT: 1 223 ARG cc_start: 0.8087 (ttt180) cc_final: 0.7260 (mtm180) REVERT: 2 52 VAL cc_start: 0.9505 (t) cc_final: 0.9292 (t) REVERT: 2 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8809 (mt) REVERT: 2 176 GLN cc_start: 0.6565 (tp40) cc_final: 0.6160 (tp-100) REVERT: 3 52 VAL cc_start: 0.9497 (t) cc_final: 0.9291 (t) REVERT: 3 143 ILE cc_start: 0.9138 (tp) cc_final: 0.8663 (tt) REVERT: 3 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8517 (tttt) REVERT: 4 73 ASP cc_start: 0.7490 (OUTLIER) cc_final: 0.6215 (p0) REVERT: 4 75 ASP cc_start: 0.8334 (p0) cc_final: 0.7984 (p0) REVERT: 4 109 ILE cc_start: 0.9374 (pt) cc_final: 0.9039 (mt) REVERT: 4 134 GLU cc_start: 0.7986 (tp30) cc_final: 0.7741 (tp30) REVERT: 4 142 TYR cc_start: 0.8594 (m-80) cc_final: 0.8319 (m-80) REVERT: 4 158 HIS cc_start: 0.8108 (t70) cc_final: 0.7793 (t-170) REVERT: 4 176 GLN cc_start: 0.6684 (tp-100) cc_final: 0.6291 (tp-100) REVERT: 5 52 VAL cc_start: 0.9503 (t) cc_final: 0.9293 (t) REVERT: 5 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8809 (mt) REVERT: 5 176 GLN cc_start: 0.6566 (tp40) cc_final: 0.6166 (tp-100) REVERT: 6 73 ASP cc_start: 0.7708 (OUTLIER) cc_final: 0.6877 (p0) REVERT: 6 159 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8401 (ptmt) REVERT: 7 73 ASP cc_start: 0.7639 (OUTLIER) cc_final: 0.7167 (p0) REVERT: 7 150 VAL cc_start: 0.9154 (OUTLIER) cc_final: 0.8693 (p) REVERT: 7 158 HIS cc_start: 0.8467 (t70) cc_final: 0.8010 (t-170) REVERT: 7 223 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8194 (mtt180) REVERT: 8 73 ASP cc_start: 0.7490 (OUTLIER) cc_final: 0.6223 (p0) REVERT: 8 75 ASP cc_start: 0.8326 (p0) cc_final: 0.7981 (p0) REVERT: 8 109 ILE cc_start: 0.9375 (pt) cc_final: 0.9045 (mt) REVERT: 8 134 GLU cc_start: 0.7985 (tp30) cc_final: 0.7740 (tp30) REVERT: 8 142 TYR cc_start: 0.8591 (m-80) cc_final: 0.8320 (m-80) REVERT: 8 158 HIS cc_start: 0.8116 (t70) cc_final: 0.7800 (t-170) REVERT: 8 176 GLN cc_start: 0.6489 (tp-100) cc_final: 0.6179 (tp-100) REVERT: 9 52 VAL cc_start: 0.9503 (t) cc_final: 0.9290 (t) REVERT: 9 109 ILE cc_start: 0.9345 (pt) cc_final: 0.8809 (mt) REVERT: 9 176 GLN cc_start: 0.6571 (tp40) cc_final: 0.6168 (tp-100) REVERT: a 73 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.6881 (p0) REVERT: a 159 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8411 (ptmt) REVERT: b 73 ASP cc_start: 0.7641 (OUTLIER) cc_final: 0.7166 (p0) REVERT: b 75 ASP cc_start: 0.8379 (p0) cc_final: 0.8178 (p0) REVERT: b 150 VAL cc_start: 0.9158 (OUTLIER) cc_final: 0.8687 (p) REVERT: b 158 HIS cc_start: 0.8460 (t70) cc_final: 0.7980 (t-170) REVERT: b 223 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8193 (mtt180) REVERT: c 52 VAL cc_start: 0.9500 (t) cc_final: 0.9293 (t) REVERT: c 143 ILE cc_start: 0.9130 (tp) cc_final: 0.8654 (tt) REVERT: c 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8516 (tttt) REVERT: d 52 VAL cc_start: 0.9500 (t) cc_final: 0.9293 (t) REVERT: d 143 ILE cc_start: 0.9131 (tp) cc_final: 0.8654 (tt) REVERT: d 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8517 (tttt) REVERT: e 73 ASP cc_start: 0.7490 (OUTLIER) cc_final: 0.6223 (p0) REVERT: e 75 ASP cc_start: 0.8327 (p0) cc_final: 0.7981 (p0) REVERT: e 109 ILE cc_start: 0.9375 (pt) cc_final: 0.9045 (mt) REVERT: e 134 GLU cc_start: 0.7986 (tp30) cc_final: 0.7740 (tp30) REVERT: e 142 TYR cc_start: 0.8591 (m-80) cc_final: 0.8320 (m-80) REVERT: e 158 HIS cc_start: 0.8116 (t70) cc_final: 0.7800 (t-170) REVERT: e 176 GLN cc_start: 0.6489 (tp-100) cc_final: 0.6179 (tp-100) REVERT: f 52 VAL cc_start: 0.9503 (t) cc_final: 0.9290 (t) REVERT: f 109 ILE cc_start: 0.9345 (pt) cc_final: 0.8810 (mt) REVERT: f 176 GLN cc_start: 0.6573 (tp40) cc_final: 0.6170 (tp-100) REVERT: g 73 ASP cc_start: 0.7711 (OUTLIER) cc_final: 0.6880 (p0) REVERT: g 159 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8411 (ptmt) REVERT: h 73 ASP cc_start: 0.7641 (OUTLIER) cc_final: 0.7167 (p0) REVERT: h 75 ASP cc_start: 0.8379 (p0) cc_final: 0.8178 (p0) REVERT: h 150 VAL cc_start: 0.9158 (OUTLIER) cc_final: 0.8687 (p) REVERT: h 158 HIS cc_start: 0.8460 (t70) cc_final: 0.7980 (t-170) REVERT: h 223 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8193 (mtt180) REVERT: i 73 ASP cc_start: 0.7492 (OUTLIER) cc_final: 0.6218 (p0) REVERT: i 75 ASP cc_start: 0.8334 (p0) cc_final: 0.7985 (p0) REVERT: i 109 ILE cc_start: 0.9375 (pt) cc_final: 0.9039 (mt) REVERT: i 134 GLU cc_start: 0.7991 (tp30) cc_final: 0.7744 (tp30) REVERT: i 142 TYR cc_start: 0.8587 (m-80) cc_final: 0.8313 (m-80) REVERT: i 158 HIS cc_start: 0.8123 (t70) cc_final: 0.7809 (t-170) REVERT: i 176 GLN cc_start: 0.6684 (tp-100) cc_final: 0.6282 (tp-100) REVERT: j 52 VAL cc_start: 0.9501 (t) cc_final: 0.9289 (t) REVERT: j 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8811 (mt) REVERT: j 176 GLN cc_start: 0.6569 (tp40) cc_final: 0.6171 (tp-100) REVERT: k 73 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.6850 (p0) REVERT: k 159 LYS cc_start: 0.8961 (ttpt) cc_final: 0.8413 (ptmt) REVERT: l 73 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.7162 (p0) REVERT: l 75 ASP cc_start: 0.8384 (p0) cc_final: 0.8184 (p0) REVERT: l 150 VAL cc_start: 0.9155 (OUTLIER) cc_final: 0.8690 (p) REVERT: l 158 HIS cc_start: 0.8462 (t70) cc_final: 0.7988 (t-170) REVERT: l 223 ARG cc_start: 0.8442 (mtp85) cc_final: 0.8199 (mtt180) REVERT: m 52 VAL cc_start: 0.9496 (t) cc_final: 0.9291 (t) REVERT: m 143 ILE cc_start: 0.9128 (tp) cc_final: 0.8654 (tt) REVERT: m 159 LYS cc_start: 0.9151 (ttpt) cc_final: 0.8523 (tttt) REVERT: n 52 VAL cc_start: 0.9503 (t) cc_final: 0.9290 (t) REVERT: n 109 ILE cc_start: 0.9345 (pt) cc_final: 0.8809 (mt) REVERT: n 176 GLN cc_start: 0.6572 (tp40) cc_final: 0.6181 (tp-100) REVERT: o 73 ASP cc_start: 0.7712 (OUTLIER) cc_final: 0.6881 (p0) REVERT: o 159 LYS cc_start: 0.8953 (ttpt) cc_final: 0.8411 (ptmt) REVERT: p 73 ASP cc_start: 0.7641 (OUTLIER) cc_final: 0.7166 (p0) REVERT: p 75 ASP cc_start: 0.8379 (p0) cc_final: 0.8178 (p0) REVERT: p 150 VAL cc_start: 0.9158 (OUTLIER) cc_final: 0.8687 (p) REVERT: p 158 HIS cc_start: 0.8460 (t70) cc_final: 0.7980 (t-170) REVERT: p 223 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8192 (mtt180) REVERT: q 52 VAL cc_start: 0.9500 (t) cc_final: 0.9293 (t) REVERT: q 143 ILE cc_start: 0.9131 (tp) cc_final: 0.8654 (tt) REVERT: q 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8516 (tttt) REVERT: r 73 ASP cc_start: 0.7490 (OUTLIER) cc_final: 0.6223 (p0) REVERT: r 75 ASP cc_start: 0.8326 (p0) cc_final: 0.7981 (p0) REVERT: r 109 ILE cc_start: 0.9375 (pt) cc_final: 0.9044 (mt) REVERT: r 134 GLU cc_start: 0.7986 (tp30) cc_final: 0.7740 (tp30) REVERT: r 142 TYR cc_start: 0.8591 (m-80) cc_final: 0.8321 (m-80) REVERT: r 158 HIS cc_start: 0.8116 (t70) cc_final: 0.7800 (t-170) REVERT: r 176 GLN cc_start: 0.6489 (tp-100) cc_final: 0.6179 (tp-100) REVERT: s 73 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.6849 (p0) REVERT: s 159 LYS cc_start: 0.8961 (ttpt) cc_final: 0.8413 (ptmt) REVERT: t 73 ASP cc_start: 0.7637 (OUTLIER) cc_final: 0.7162 (p0) REVERT: t 150 VAL cc_start: 0.9155 (OUTLIER) cc_final: 0.8690 (p) REVERT: t 158 HIS cc_start: 0.8462 (t70) cc_final: 0.7988 (t-170) REVERT: t 223 ARG cc_start: 0.8442 (mtp85) cc_final: 0.8199 (mtt180) REVERT: v 52 VAL cc_start: 0.9496 (t) cc_final: 0.9292 (t) REVERT: v 143 ILE cc_start: 0.9128 (tp) cc_final: 0.8654 (tt) REVERT: v 159 LYS cc_start: 0.9146 (ttpt) cc_final: 0.8520 (tttt) REVERT: w 73 ASP cc_start: 0.7492 (OUTLIER) cc_final: 0.6218 (p0) REVERT: w 75 ASP cc_start: 0.8334 (p0) cc_final: 0.7985 (p0) REVERT: w 109 ILE cc_start: 0.9375 (pt) cc_final: 0.9039 (mt) REVERT: w 134 GLU cc_start: 0.7991 (tp30) cc_final: 0.7744 (tp30) REVERT: w 142 TYR cc_start: 0.8587 (m-80) cc_final: 0.8313 (m-80) REVERT: w 158 HIS cc_start: 0.8123 (t70) cc_final: 0.7809 (t-170) REVERT: w 176 GLN cc_start: 0.6684 (tp-100) cc_final: 0.6282 (tp-100) REVERT: x 52 VAL cc_start: 0.9501 (t) cc_final: 0.9289 (t) REVERT: x 109 ILE cc_start: 0.9346 (pt) cc_final: 0.8811 (mt) REVERT: x 176 GLN cc_start: 0.6569 (tp40) cc_final: 0.6170 (tp-100) outliers start: 338 outliers final: 205 residues processed: 1667 average time/residue: 0.8847 time to fit residues: 2505.2067 Evaluate side-chains 1588 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 253 poor density : 1335 time to evaluate : 8.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 129 THR Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain C residue 78 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain I residue 73 ASP Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 78 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain O residue 73 ASP Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 151 ILE Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain X residue 73 ASP Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 151 ILE Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain 0 residue 73 ASP Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 1 residue 73 ASP Chi-restraints excluded: chain 1 residue 78 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 151 ILE Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 4 residue 73 ASP Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 151 ILE Chi-restraints excluded: chain 4 residue 171 ASN Chi-restraints excluded: chain 4 residue 194 ILE Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 8 residue 73 ASP Chi-restraints excluded: chain 8 residue 78 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 151 ILE Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain c residue 73 ASP Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain e residue 73 ASP Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 151 ILE Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 129 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain i residue 73 ASP Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 151 ILE Chi-restraints excluded: chain i residue 194 ILE Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 203 MET Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 129 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain q residue 73 ASP Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain r residue 73 ASP Chi-restraints excluded: chain r residue 78 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 151 ILE Chi-restraints excluded: chain r residue 194 ILE Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain v residue 73 ASP Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain w residue 73 ASP Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 151 ILE Chi-restraints excluded: chain w residue 194 ILE Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 970 optimal weight: 9.9990 chunk 738 optimal weight: 7.9990 chunk 509 optimal weight: 9.9990 chunk 108 optimal weight: 10.0000 chunk 468 optimal weight: 10.0000 chunk 659 optimal weight: 8.9990 chunk 986 optimal weight: 20.0000 chunk 1043 optimal weight: 6.9990 chunk 515 optimal weight: 9.9990 chunk 934 optimal weight: 20.0000 chunk 281 optimal weight: 8.9990 overall best weight: 8.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 149 HIS ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 149 HIS A 176 GLN ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 149 HIS C 171 ASN ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 149 HIS D 171 ASN ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 149 HIS E 171 ASN ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 149 HIS ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 149 HIS G 176 GLN ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 149 HIS I 171 ASN ** I 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 149 HIS J 171 ASN ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 149 HIS K 171 ASN ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 149 HIS ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 149 HIS M 176 GLN ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 149 HIS P 171 ASN ** P 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 149 HIS Q 171 ASN ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 HIS ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 149 HIS S 176 GLN ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 149 HIS T 171 ASN ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 149 HIS ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 149 HIS ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 149 HIS X 171 ASN ** X 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 149 HIS ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 149 HIS Z 176 GLN ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 149 HIS 1 171 ASN ** 1 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 149 HIS 2 171 ASN ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 149 HIS ** 4 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 149 HIS 5 171 ASN ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 149 HIS ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 149 HIS 7 176 GLN ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 149 HIS 8 171 ASN ** 8 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 149 HIS 9 171 ASN ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 149 HIS ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 149 HIS ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 149 HIS e 171 ASN ** e 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 149 HIS f 171 ASN ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 149 HIS ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 149 HIS ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 149 HIS i 171 ASN ** i 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 149 HIS j 171 ASN ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 149 HIS ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 149 HIS ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 149 HIS ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 149 HIS ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 149 HIS ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 149 HIS r 171 ASN ** r 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 149 HIS ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 149 HIS ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 149 HIS w 171 ASN ** w 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 149 HIS x 171 ASN ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 76 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8257 moved from start: 0.3218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.060 97320 Z= 0.315 Angle : 0.693 9.684 132600 Z= 0.353 Chirality : 0.046 0.157 13260 Planarity : 0.005 0.041 17400 Dihedral : 6.170 25.362 12648 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 14.45 % Favored : 85.55 % Rotamer: Outliers : 4.50 % Allowed : 17.87 % Favored : 77.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.62 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -2.16 (0.08), residues: 3900 loop : -2.67 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP h 185 HIS 0.003 0.001 HIS Y 158 PHE 0.026 0.002 PHE 4 174 TYR 0.022 0.003 TYR m 157 ARG 0.004 0.001 ARG e 223 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1888 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 448 poor density : 1440 time to evaluate : 8.486 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7718 (OUTLIER) cc_final: 0.6684 (p0) REVERT: u 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8476 (ptmt) REVERT: A 73 ASP cc_start: 0.7669 (OUTLIER) cc_final: 0.7100 (p0) REVERT: A 143 ILE cc_start: 0.9156 (tp) cc_final: 0.8871 (tt) REVERT: A 150 VAL cc_start: 0.9285 (OUTLIER) cc_final: 0.8837 (p) REVERT: A 158 HIS cc_start: 0.8549 (t70) cc_final: 0.8036 (t70) REVERT: A 176 GLN cc_start: 0.6970 (tp-100) cc_final: 0.6506 (tp-100) REVERT: B 52 VAL cc_start: 0.9483 (t) cc_final: 0.9270 (t) REVERT: B 143 ILE cc_start: 0.9096 (tp) cc_final: 0.8624 (tt) REVERT: B 159 LYS cc_start: 0.9058 (ttpt) cc_final: 0.8436 (tttt) REVERT: C 75 ASP cc_start: 0.8093 (p0) cc_final: 0.7730 (t0) REVERT: C 76 ASP cc_start: 0.8223 (p0) cc_final: 0.7870 (p0) REVERT: C 158 HIS cc_start: 0.8380 (t70) cc_final: 0.8106 (t-170) REVERT: C 223 ARG cc_start: 0.8180 (ttt180) cc_final: 0.7881 (ttm170) REVERT: D 159 LYS cc_start: 0.9173 (ttpt) cc_final: 0.8755 (tttt) REVERT: E 159 LYS cc_start: 0.9172 (ttpt) cc_final: 0.8756 (tttt) REVERT: F 73 ASP cc_start: 0.7718 (OUTLIER) cc_final: 0.6681 (p0) REVERT: F 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8476 (ptmt) REVERT: F 208 GLU cc_start: 0.7911 (pm20) cc_final: 0.7542 (pm20) REVERT: G 73 ASP cc_start: 0.7669 (OUTLIER) cc_final: 0.7099 (p0) REVERT: G 143 ILE cc_start: 0.9156 (tp) cc_final: 0.8871 (tt) REVERT: G 150 VAL cc_start: 0.9286 (OUTLIER) cc_final: 0.8838 (p) REVERT: G 158 HIS cc_start: 0.8549 (t70) cc_final: 0.8035 (t70) REVERT: G 176 GLN cc_start: 0.6970 (tp-100) cc_final: 0.6507 (tp-100) REVERT: H 52 VAL cc_start: 0.9483 (t) cc_final: 0.9270 (t) REVERT: H 143 ILE cc_start: 0.9095 (tp) cc_final: 0.8622 (tt) REVERT: H 159 LYS cc_start: 0.9058 (ttpt) cc_final: 0.8437 (tttt) REVERT: I 75 ASP cc_start: 0.8093 (p0) cc_final: 0.7729 (t0) REVERT: I 76 ASP cc_start: 0.8223 (p0) cc_final: 0.7869 (p0) REVERT: I 158 HIS cc_start: 0.8380 (t70) cc_final: 0.8106 (t-170) REVERT: I 223 ARG cc_start: 0.8181 (ttt180) cc_final: 0.7882 (ttm170) REVERT: J 75 ASP cc_start: 0.8092 (p0) cc_final: 0.7726 (t0) REVERT: J 76 ASP cc_start: 0.8227 (p0) cc_final: 0.7875 (p0) REVERT: J 158 HIS cc_start: 0.8396 (t70) cc_final: 0.8124 (t-170) REVERT: J 223 ARG cc_start: 0.8222 (ttt180) cc_final: 0.7934 (ttm170) REVERT: K 159 LYS cc_start: 0.9170 (ttpt) cc_final: 0.8748 (tttt) REVERT: L 73 ASP cc_start: 0.7727 (OUTLIER) cc_final: 0.6693 (p0) REVERT: L 159 LYS cc_start: 0.8996 (ttpt) cc_final: 0.8556 (ptmt) REVERT: M 73 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.7159 (p0) REVERT: M 143 ILE cc_start: 0.9155 (tp) cc_final: 0.8869 (tt) REVERT: M 150 VAL cc_start: 0.9276 (OUTLIER) cc_final: 0.8818 (p) REVERT: M 158 HIS cc_start: 0.8542 (t70) cc_final: 0.8018 (t70) REVERT: M 176 GLN cc_start: 0.6964 (tp-100) cc_final: 0.6500 (tp-100) REVERT: N 52 VAL cc_start: 0.9479 (t) cc_final: 0.9269 (t) REVERT: N 143 ILE cc_start: 0.9098 (tp) cc_final: 0.8622 (tt) REVERT: N 159 LYS cc_start: 0.9061 (ttpt) cc_final: 0.8436 (tttt) REVERT: O 52 VAL cc_start: 0.9478 (t) cc_final: 0.9268 (t) REVERT: O 143 ILE cc_start: 0.9098 (tp) cc_final: 0.8622 (tt) REVERT: O 159 LYS cc_start: 0.9062 (ttpt) cc_final: 0.8441 (tttt) REVERT: P 75 ASP cc_start: 0.8093 (p0) cc_final: 0.7726 (t0) REVERT: P 76 ASP cc_start: 0.8227 (p0) cc_final: 0.7875 (p0) REVERT: P 158 HIS cc_start: 0.8396 (t70) cc_final: 0.8125 (t-170) REVERT: P 223 ARG cc_start: 0.8221 (ttt180) cc_final: 0.7934 (ttm170) REVERT: Q 159 LYS cc_start: 0.9169 (ttpt) cc_final: 0.8748 (tttt) REVERT: R 73 ASP cc_start: 0.7726 (OUTLIER) cc_final: 0.6694 (p0) REVERT: R 159 LYS cc_start: 0.8996 (ttpt) cc_final: 0.8556 (ptmt) REVERT: S 73 ASP cc_start: 0.7735 (OUTLIER) cc_final: 0.7160 (p0) REVERT: S 143 ILE cc_start: 0.9155 (tp) cc_final: 0.8869 (tt) REVERT: S 150 VAL cc_start: 0.9276 (OUTLIER) cc_final: 0.8818 (p) REVERT: S 158 HIS cc_start: 0.8542 (t70) cc_final: 0.8018 (t70) REVERT: S 176 GLN cc_start: 0.6963 (tp-100) cc_final: 0.6499 (tp-100) REVERT: T 159 LYS cc_start: 0.9168 (ttpt) cc_final: 0.8746 (tttt) REVERT: U 73 ASP cc_start: 0.7722 (OUTLIER) cc_final: 0.6686 (p0) REVERT: U 159 LYS cc_start: 0.8955 (ttpt) cc_final: 0.8487 (ptmt) REVERT: V 73 ASP cc_start: 0.7671 (OUTLIER) cc_final: 0.7047 (p0) REVERT: V 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8870 (tt) REVERT: V 150 VAL cc_start: 0.9281 (OUTLIER) cc_final: 0.8821 (p) REVERT: V 158 HIS cc_start: 0.8564 (t70) cc_final: 0.8027 (t-170) REVERT: W 52 VAL cc_start: 0.9489 (t) cc_final: 0.9276 (t) REVERT: W 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8619 (tt) REVERT: W 159 LYS cc_start: 0.9062 (ttpt) cc_final: 0.8443 (tttt) REVERT: X 75 ASP cc_start: 0.8091 (p0) cc_final: 0.7726 (t0) REVERT: X 76 ASP cc_start: 0.8221 (p0) cc_final: 0.7870 (p0) REVERT: X 158 HIS cc_start: 0.8390 (t70) cc_final: 0.8117 (t-170) REVERT: X 223 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7885 (ttm170) REVERT: Y 73 ASP cc_start: 0.7727 (OUTLIER) cc_final: 0.6693 (p0) REVERT: Y 159 LYS cc_start: 0.8958 (ttpt) cc_final: 0.8461 (ptmt) REVERT: Z 73 ASP cc_start: 0.7736 (OUTLIER) cc_final: 0.7162 (p0) REVERT: Z 143 ILE cc_start: 0.9155 (tp) cc_final: 0.8870 (tt) REVERT: Z 150 VAL cc_start: 0.9276 (OUTLIER) cc_final: 0.8818 (p) REVERT: Z 158 HIS cc_start: 0.8541 (t70) cc_final: 0.8019 (t70) REVERT: Z 176 GLN cc_start: 0.6963 (tp-100) cc_final: 0.6500 (tp-100) REVERT: 0 52 VAL cc_start: 0.9478 (t) cc_final: 0.9268 (t) REVERT: 0 143 ILE cc_start: 0.9098 (tp) cc_final: 0.8622 (tt) REVERT: 0 159 LYS cc_start: 0.9062 (ttpt) cc_final: 0.8441 (tttt) REVERT: 1 75 ASP cc_start: 0.8092 (p0) cc_final: 0.7726 (t0) REVERT: 1 76 ASP cc_start: 0.8226 (p0) cc_final: 0.7875 (p0) REVERT: 1 158 HIS cc_start: 0.8396 (t70) cc_final: 0.8125 (t-170) REVERT: 1 223 ARG cc_start: 0.8221 (ttt180) cc_final: 0.7934 (ttm170) REVERT: 2 159 LYS cc_start: 0.9169 (ttpt) cc_final: 0.8748 (tttt) REVERT: 3 52 VAL cc_start: 0.9482 (t) cc_final: 0.9270 (t) REVERT: 3 143 ILE cc_start: 0.9095 (tp) cc_final: 0.8622 (tt) REVERT: 3 159 LYS cc_start: 0.9055 (ttpt) cc_final: 0.8432 (tttt) REVERT: 4 75 ASP cc_start: 0.8092 (p0) cc_final: 0.7729 (t0) REVERT: 4 76 ASP cc_start: 0.8222 (p0) cc_final: 0.7868 (p0) REVERT: 4 158 HIS cc_start: 0.8381 (t70) cc_final: 0.8105 (t-170) REVERT: 4 223 ARG cc_start: 0.8181 (ttt180) cc_final: 0.7881 (ttm170) REVERT: 5 159 LYS cc_start: 0.9172 (ttpt) cc_final: 0.8755 (tttt) REVERT: 6 73 ASP cc_start: 0.7718 (OUTLIER) cc_final: 0.6679 (p0) REVERT: 6 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8476 (ptmt) REVERT: 6 208 GLU cc_start: 0.7909 (pm20) cc_final: 0.7541 (pm20) REVERT: 7 73 ASP cc_start: 0.7730 (OUTLIER) cc_final: 0.7159 (p0) REVERT: 7 143 ILE cc_start: 0.9156 (tp) cc_final: 0.8869 (tt) REVERT: 7 150 VAL cc_start: 0.9285 (OUTLIER) cc_final: 0.8838 (p) REVERT: 7 158 HIS cc_start: 0.8549 (t70) cc_final: 0.8036 (t70) REVERT: 7 176 GLN cc_start: 0.6968 (tp-100) cc_final: 0.6506 (tp-100) REVERT: 8 75 ASP cc_start: 0.8090 (p0) cc_final: 0.7729 (t0) REVERT: 8 76 ASP cc_start: 0.8222 (p0) cc_final: 0.7870 (p0) REVERT: 8 158 HIS cc_start: 0.8391 (t70) cc_final: 0.8105 (t-170) REVERT: 8 176 GLN cc_start: 0.6597 (tp-100) cc_final: 0.6215 (tp-100) REVERT: 8 223 ARG cc_start: 0.8185 (ttt180) cc_final: 0.7882 (ttm170) REVERT: 9 159 LYS cc_start: 0.9166 (ttpt) cc_final: 0.8745 (tttt) REVERT: a 73 ASP cc_start: 0.7722 (OUTLIER) cc_final: 0.6693 (p0) REVERT: a 159 LYS cc_start: 0.8944 (ttpt) cc_final: 0.8482 (ptmt) REVERT: b 73 ASP cc_start: 0.7677 (OUTLIER) cc_final: 0.7101 (p0) REVERT: b 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8870 (tt) REVERT: b 150 VAL cc_start: 0.9271 (OUTLIER) cc_final: 0.8794 (p) REVERT: b 158 HIS cc_start: 0.8565 (t70) cc_final: 0.8021 (t-170) REVERT: c 52 VAL cc_start: 0.9485 (t) cc_final: 0.9272 (t) REVERT: c 143 ILE cc_start: 0.9088 (tp) cc_final: 0.8615 (tt) REVERT: c 159 LYS cc_start: 0.9058 (ttpt) cc_final: 0.8432 (tttt) REVERT: d 52 VAL cc_start: 0.9485 (t) cc_final: 0.9272 (t) REVERT: d 143 ILE cc_start: 0.9088 (tp) cc_final: 0.8615 (tt) REVERT: d 159 LYS cc_start: 0.9058 (ttpt) cc_final: 0.8432 (tttt) REVERT: e 75 ASP cc_start: 0.8090 (p0) cc_final: 0.7728 (t0) REVERT: e 76 ASP cc_start: 0.8222 (p0) cc_final: 0.7869 (p0) REVERT: e 158 HIS cc_start: 0.8391 (t70) cc_final: 0.8106 (t-170) REVERT: e 176 GLN cc_start: 0.6601 (tp-100) cc_final: 0.6217 (tp-100) REVERT: e 223 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7882 (ttm170) REVERT: f 159 LYS cc_start: 0.9166 (ttpt) cc_final: 0.8746 (tttt) REVERT: g 73 ASP cc_start: 0.7721 (OUTLIER) cc_final: 0.6689 (p0) REVERT: g 159 LYS cc_start: 0.8999 (ttpt) cc_final: 0.8558 (ptmt) REVERT: g 208 GLU cc_start: 0.7905 (pm20) cc_final: 0.7543 (pm20) REVERT: h 73 ASP cc_start: 0.7677 (OUTLIER) cc_final: 0.7102 (p0) REVERT: h 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8870 (tt) REVERT: h 150 VAL cc_start: 0.9271 (OUTLIER) cc_final: 0.8795 (p) REVERT: h 158 HIS cc_start: 0.8564 (t70) cc_final: 0.8021 (t-170) REVERT: i 75 ASP cc_start: 0.8090 (p0) cc_final: 0.7725 (t0) REVERT: i 76 ASP cc_start: 0.8220 (p0) cc_final: 0.7870 (p0) REVERT: i 158 HIS cc_start: 0.8390 (t70) cc_final: 0.8117 (t-170) REVERT: i 223 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7886 (ttm170) REVERT: j 159 LYS cc_start: 0.9168 (ttpt) cc_final: 0.8746 (tttt) REVERT: k 73 ASP cc_start: 0.7720 (OUTLIER) cc_final: 0.6686 (p0) REVERT: k 159 LYS cc_start: 0.8955 (ttpt) cc_final: 0.8486 (ptmt) REVERT: l 73 ASP cc_start: 0.7670 (OUTLIER) cc_final: 0.7045 (p0) REVERT: l 143 ILE cc_start: 0.9154 (tp) cc_final: 0.8870 (tt) REVERT: l 150 VAL cc_start: 0.9281 (OUTLIER) cc_final: 0.8821 (p) REVERT: l 158 HIS cc_start: 0.8564 (t70) cc_final: 0.8028 (t-170) REVERT: m 52 VAL cc_start: 0.9488 (t) cc_final: 0.9277 (t) REVERT: m 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8616 (tt) REVERT: m 159 LYS cc_start: 0.9062 (ttpt) cc_final: 0.8441 (tttt) REVERT: n 159 LYS cc_start: 0.9167 (ttpt) cc_final: 0.8746 (tttt) REVERT: o 73 ASP cc_start: 0.7719 (OUTLIER) cc_final: 0.6692 (p0) REVERT: o 159 LYS cc_start: 0.8944 (ttpt) cc_final: 0.8483 (ptmt) REVERT: p 73 ASP cc_start: 0.7678 (OUTLIER) cc_final: 0.7101 (p0) REVERT: p 143 ILE cc_start: 0.9152 (tp) cc_final: 0.8870 (tt) REVERT: p 150 VAL cc_start: 0.9271 (OUTLIER) cc_final: 0.8795 (p) REVERT: p 158 HIS cc_start: 0.8565 (t70) cc_final: 0.8021 (t-170) REVERT: q 52 VAL cc_start: 0.9485 (t) cc_final: 0.9272 (t) REVERT: q 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8615 (tt) REVERT: q 159 LYS cc_start: 0.9058 (ttpt) cc_final: 0.8432 (tttt) REVERT: r 75 ASP cc_start: 0.8091 (p0) cc_final: 0.7730 (t0) REVERT: r 76 ASP cc_start: 0.8222 (p0) cc_final: 0.7870 (p0) REVERT: r 158 HIS cc_start: 0.8391 (t70) cc_final: 0.8107 (t-170) REVERT: r 176 GLN cc_start: 0.6598 (tp-100) cc_final: 0.6216 (tp-100) REVERT: r 223 ARG cc_start: 0.8184 (ttt180) cc_final: 0.7883 (ttm170) REVERT: s 73 ASP cc_start: 0.7720 (OUTLIER) cc_final: 0.6686 (p0) REVERT: s 159 LYS cc_start: 0.9008 (ttpt) cc_final: 0.8561 (ptmt) REVERT: t 73 ASP cc_start: 0.7732 (OUTLIER) cc_final: 0.7157 (p0) REVERT: t 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8868 (tt) REVERT: t 150 VAL cc_start: 0.9281 (OUTLIER) cc_final: 0.8821 (p) REVERT: t 158 HIS cc_start: 0.8565 (t70) cc_final: 0.8028 (t-170) REVERT: v 52 VAL cc_start: 0.9489 (t) cc_final: 0.9276 (t) REVERT: v 143 ILE cc_start: 0.9089 (tp) cc_final: 0.8619 (tt) REVERT: v 159 LYS cc_start: 0.9062 (ttpt) cc_final: 0.8443 (tttt) REVERT: w 75 ASP cc_start: 0.8091 (p0) cc_final: 0.7726 (t0) REVERT: w 76 ASP cc_start: 0.8221 (p0) cc_final: 0.7870 (p0) REVERT: w 158 HIS cc_start: 0.8390 (t70) cc_final: 0.8116 (t-170) REVERT: w 223 ARG cc_start: 0.8183 (ttt180) cc_final: 0.7885 (ttm170) REVERT: x 159 LYS cc_start: 0.9168 (ttpt) cc_final: 0.8747 (tttt) outliers start: 448 outliers final: 274 residues processed: 1708 average time/residue: 0.9192 time to fit residues: 2694.2715 Evaluate side-chains 1681 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1371 time to evaluate : 8.193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 129 THR Chi-restraints excluded: chain u residue 174 PHE Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 78 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 129 THR Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 171 ASN Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 78 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 171 ASN Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 129 THR Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 174 PHE Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 151 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 151 ILE Chi-restraints excluded: chain P residue 171 ASN Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 120 VAL Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 174 PHE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 120 VAL Chi-restraints excluded: chain T residue 129 THR Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 174 PHE Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 151 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain X residue 52 VAL Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 151 ILE Chi-restraints excluded: chain X residue 171 ASN Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 174 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 129 THR Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 1 residue 52 VAL Chi-restraints excluded: chain 1 residue 78 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 151 ILE Chi-restraints excluded: chain 1 residue 171 ASN Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 120 VAL Chi-restraints excluded: chain 2 residue 129 THR Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 4 residue 52 VAL Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 151 ILE Chi-restraints excluded: chain 4 residue 194 ILE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 THR Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 174 PHE Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 151 ILE Chi-restraints excluded: chain 8 residue 52 VAL Chi-restraints excluded: chain 8 residue 78 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 151 ILE Chi-restraints excluded: chain 8 residue 171 ASN Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 120 VAL Chi-restraints excluded: chain 9 residue 129 THR Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 174 PHE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 151 ILE Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 151 ILE Chi-restraints excluded: chain e residue 171 ASN Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 120 VAL Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 129 THR Chi-restraints excluded: chain g residue 174 PHE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 151 ILE Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 151 ILE Chi-restraints excluded: chain i residue 171 ASN Chi-restraints excluded: chain i residue 194 ILE Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 129 THR Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 174 PHE Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 151 ILE Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 120 VAL Chi-restraints excluded: chain n residue 129 THR Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 129 THR Chi-restraints excluded: chain o residue 174 PHE Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 151 ILE Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain r residue 52 VAL Chi-restraints excluded: chain r residue 78 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 151 ILE Chi-restraints excluded: chain r residue 171 ASN Chi-restraints excluded: chain r residue 194 ILE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 174 PHE Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 151 ILE Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 151 ILE Chi-restraints excluded: chain w residue 171 ASN Chi-restraints excluded: chain w residue 194 ILE Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 120 VAL Chi-restraints excluded: chain x residue 129 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 869 optimal weight: 6.9990 chunk 592 optimal weight: 7.9990 chunk 15 optimal weight: 9.9990 chunk 777 optimal weight: 6.9990 chunk 430 optimal weight: 10.0000 chunk 890 optimal weight: 3.9990 chunk 721 optimal weight: 8.9990 chunk 1 optimal weight: 7.9990 chunk 533 optimal weight: 6.9990 chunk 937 optimal weight: 10.0000 chunk 263 optimal weight: 3.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 171 ASN ** P 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 176 GLN ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 176 GLN ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 176 GLN ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 176 GLN ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 176 GLN ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 176 GLN ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 0.3306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 97320 Z= 0.222 Angle : 0.634 8.018 132600 Z= 0.327 Chirality : 0.045 0.148 13260 Planarity : 0.005 0.046 17400 Dihedral : 5.867 24.357 12636 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 11.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.31 % Favored : 87.69 % Rotamer: Outliers : 4.76 % Allowed : 18.96 % Favored : 76.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.48 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -2.11 (0.08), residues: 3900 loop : -2.54 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 185 HIS 0.003 0.001 HIS C 158 PHE 0.026 0.002 PHE K 174 TYR 0.023 0.002 TYR O 157 ARG 0.003 0.000 ARG U 223 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2000 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 1526 time to evaluate : 8.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7810 (OUTLIER) cc_final: 0.6848 (p0) REVERT: u 159 LYS cc_start: 0.8946 (ttpt) cc_final: 0.8380 (ptmt) REVERT: A 73 ASP cc_start: 0.7658 (OUTLIER) cc_final: 0.7134 (p0) REVERT: A 75 ASP cc_start: 0.8205 (p0) cc_final: 0.7962 (p0) REVERT: A 150 VAL cc_start: 0.9263 (OUTLIER) cc_final: 0.8863 (p) REVERT: A 158 HIS cc_start: 0.8492 (t70) cc_final: 0.8006 (t70) REVERT: A 176 GLN cc_start: 0.6952 (tp-100) cc_final: 0.6445 (tp-100) REVERT: B 52 VAL cc_start: 0.9495 (t) cc_final: 0.9282 (t) REVERT: B 159 LYS cc_start: 0.9097 (ttpt) cc_final: 0.8560 (tttt) REVERT: C 46 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8414 (mp) REVERT: C 75 ASP cc_start: 0.7957 (p0) cc_final: 0.7709 (t0) REVERT: C 76 ASP cc_start: 0.8063 (p0) cc_final: 0.7758 (p0) REVERT: D 159 LYS cc_start: 0.9197 (ttpt) cc_final: 0.8759 (tttt) REVERT: D 176 GLN cc_start: 0.6625 (tp40) cc_final: 0.6301 (tp-100) REVERT: D 208 GLU cc_start: 0.7718 (pm20) cc_final: 0.7425 (pm20) REVERT: E 159 LYS cc_start: 0.9197 (ttpt) cc_final: 0.8759 (tttt) REVERT: E 176 GLN cc_start: 0.6626 (tp40) cc_final: 0.6300 (tp-100) REVERT: E 208 GLU cc_start: 0.7718 (pm20) cc_final: 0.7426 (pm20) REVERT: F 73 ASP cc_start: 0.7810 (OUTLIER) cc_final: 0.6847 (p0) REVERT: F 159 LYS cc_start: 0.8946 (ttpt) cc_final: 0.8380 (ptmt) REVERT: F 208 GLU cc_start: 0.7989 (pm20) cc_final: 0.7493 (pm20) REVERT: G 73 ASP cc_start: 0.7658 (OUTLIER) cc_final: 0.7133 (p0) REVERT: G 75 ASP cc_start: 0.8205 (p0) cc_final: 0.7962 (p0) REVERT: G 150 VAL cc_start: 0.9263 (OUTLIER) cc_final: 0.8864 (p) REVERT: G 158 HIS cc_start: 0.8491 (t70) cc_final: 0.8006 (t70) REVERT: G 176 GLN cc_start: 0.6952 (tp-100) cc_final: 0.6445 (tp-100) REVERT: H 52 VAL cc_start: 0.9495 (t) cc_final: 0.9281 (t) REVERT: H 159 LYS cc_start: 0.9097 (ttpt) cc_final: 0.8560 (tttt) REVERT: I 46 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8414 (mp) REVERT: I 75 ASP cc_start: 0.7957 (p0) cc_final: 0.7709 (t0) REVERT: I 76 ASP cc_start: 0.8063 (p0) cc_final: 0.7758 (p0) REVERT: J 46 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8419 (mp) REVERT: J 75 ASP cc_start: 0.7955 (p0) cc_final: 0.7707 (t0) REVERT: J 76 ASP cc_start: 0.8069 (p0) cc_final: 0.7773 (p0) REVERT: J 185 TRP cc_start: 0.9103 (m100) cc_final: 0.8829 (m100) REVERT: J 223 ARG cc_start: 0.8211 (ttt180) cc_final: 0.7951 (mtm180) REVERT: K 159 LYS cc_start: 0.9190 (ttpt) cc_final: 0.8753 (tttt) REVERT: K 176 GLN cc_start: 0.6623 (tp40) cc_final: 0.6302 (tp-100) REVERT: K 208 GLU cc_start: 0.7721 (pm20) cc_final: 0.7429 (pm20) REVERT: L 73 ASP cc_start: 0.7815 (OUTLIER) cc_final: 0.6838 (p0) REVERT: L 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8383 (ptmt) REVERT: M 73 ASP cc_start: 0.7768 (OUTLIER) cc_final: 0.7164 (p0) REVERT: M 75 ASP cc_start: 0.8372 (p0) cc_final: 0.8095 (p0) REVERT: M 143 ILE cc_start: 0.9137 (tp) cc_final: 0.8846 (tt) REVERT: M 150 VAL cc_start: 0.9266 (OUTLIER) cc_final: 0.8875 (p) REVERT: M 158 HIS cc_start: 0.8480 (t70) cc_final: 0.7979 (t70) REVERT: M 176 GLN cc_start: 0.6949 (tp-100) cc_final: 0.6433 (tp-100) REVERT: N 52 VAL cc_start: 0.9487 (t) cc_final: 0.9277 (t) REVERT: N 159 LYS cc_start: 0.9105 (ttpt) cc_final: 0.8563 (tttt) REVERT: O 52 VAL cc_start: 0.9487 (t) cc_final: 0.9276 (t) REVERT: O 159 LYS cc_start: 0.9102 (ttpt) cc_final: 0.8562 (tttt) REVERT: P 46 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8419 (mp) REVERT: P 75 ASP cc_start: 0.7954 (p0) cc_final: 0.7705 (t0) REVERT: P 76 ASP cc_start: 0.8068 (p0) cc_final: 0.7766 (p0) REVERT: P 185 TRP cc_start: 0.9102 (m100) cc_final: 0.8828 (m100) REVERT: P 223 ARG cc_start: 0.8211 (ttt180) cc_final: 0.7953 (mtm180) REVERT: Q 159 LYS cc_start: 0.9190 (ttpt) cc_final: 0.8753 (tttt) REVERT: Q 176 GLN cc_start: 0.6624 (tp40) cc_final: 0.6302 (tp-100) REVERT: Q 208 GLU cc_start: 0.7721 (pm20) cc_final: 0.7430 (pm20) REVERT: R 73 ASP cc_start: 0.7816 (OUTLIER) cc_final: 0.6837 (p0) REVERT: R 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8476 (ptmt) REVERT: S 73 ASP cc_start: 0.7705 (OUTLIER) cc_final: 0.7156 (p0) REVERT: S 75 ASP cc_start: 0.8371 (p0) cc_final: 0.8094 (p0) REVERT: S 143 ILE cc_start: 0.9136 (tp) cc_final: 0.8847 (tt) REVERT: S 150 VAL cc_start: 0.9266 (OUTLIER) cc_final: 0.8876 (p) REVERT: S 158 HIS cc_start: 0.8480 (t70) cc_final: 0.7978 (t70) REVERT: S 176 GLN cc_start: 0.6948 (tp-100) cc_final: 0.6430 (tp-100) REVERT: T 159 LYS cc_start: 0.9189 (ttpt) cc_final: 0.8751 (tttt) REVERT: T 176 GLN cc_start: 0.6628 (tp40) cc_final: 0.6305 (tp-100) REVERT: T 208 GLU cc_start: 0.7723 (pm20) cc_final: 0.7429 (pm20) REVERT: U 73 ASP cc_start: 0.7812 (OUTLIER) cc_final: 0.6846 (p0) REVERT: U 159 LYS cc_start: 0.8956 (ttpt) cc_final: 0.8389 (ptmt) REVERT: V 73 ASP cc_start: 0.7664 (OUTLIER) cc_final: 0.7132 (p0) REVERT: V 75 ASP cc_start: 0.8215 (p0) cc_final: 0.7977 (p0) REVERT: V 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8845 (tt) REVERT: V 150 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8894 (p) REVERT: V 157 TYR cc_start: 0.8738 (t80) cc_final: 0.8256 (t80) REVERT: V 158 HIS cc_start: 0.8498 (t70) cc_final: 0.7966 (t-170) REVERT: V 176 GLN cc_start: 0.6910 (tp-100) cc_final: 0.6445 (tp-100) REVERT: W 159 LYS cc_start: 0.9101 (ttpt) cc_final: 0.8564 (tttt) REVERT: X 46 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8410 (mp) REVERT: X 75 ASP cc_start: 0.7956 (p0) cc_final: 0.7711 (t0) REVERT: X 76 ASP cc_start: 0.8063 (p0) cc_final: 0.7763 (p0) REVERT: Y 73 ASP cc_start: 0.7818 (OUTLIER) cc_final: 0.6874 (p0) REVERT: Y 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8384 (ptmt) REVERT: Z 73 ASP cc_start: 0.7705 (OUTLIER) cc_final: 0.7156 (p0) REVERT: Z 75 ASP cc_start: 0.8371 (p0) cc_final: 0.8094 (p0) REVERT: Z 143 ILE cc_start: 0.9136 (tp) cc_final: 0.8847 (tt) REVERT: Z 150 VAL cc_start: 0.9266 (OUTLIER) cc_final: 0.8876 (p) REVERT: Z 158 HIS cc_start: 0.8479 (t70) cc_final: 0.7978 (t70) REVERT: Z 176 GLN cc_start: 0.6948 (tp-100) cc_final: 0.6430 (tp-100) REVERT: 0 52 VAL cc_start: 0.9487 (t) cc_final: 0.9277 (t) REVERT: 0 159 LYS cc_start: 0.9102 (ttpt) cc_final: 0.8563 (tttt) REVERT: 1 46 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8420 (mp) REVERT: 1 75 ASP cc_start: 0.7955 (p0) cc_final: 0.7707 (t0) REVERT: 1 76 ASP cc_start: 0.8069 (p0) cc_final: 0.7773 (p0) REVERT: 1 185 TRP cc_start: 0.9103 (m100) cc_final: 0.8829 (m100) REVERT: 1 223 ARG cc_start: 0.8211 (ttt180) cc_final: 0.7951 (mtm180) REVERT: 2 159 LYS cc_start: 0.9190 (ttpt) cc_final: 0.8753 (tttt) REVERT: 2 176 GLN cc_start: 0.6623 (tp40) cc_final: 0.6299 (tp-100) REVERT: 2 208 GLU cc_start: 0.7721 (pm20) cc_final: 0.7429 (pm20) REVERT: 3 52 VAL cc_start: 0.9495 (t) cc_final: 0.9282 (t) REVERT: 3 159 LYS cc_start: 0.9096 (ttpt) cc_final: 0.8559 (tttt) REVERT: 4 46 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8419 (mp) REVERT: 4 75 ASP cc_start: 0.7955 (p0) cc_final: 0.7707 (t0) REVERT: 4 76 ASP cc_start: 0.8061 (p0) cc_final: 0.7750 (p0) REVERT: 5 159 LYS cc_start: 0.9197 (ttpt) cc_final: 0.8759 (tttt) REVERT: 5 176 GLN cc_start: 0.6626 (tp40) cc_final: 0.6301 (tp-100) REVERT: 5 208 GLU cc_start: 0.7718 (pm20) cc_final: 0.7426 (pm20) REVERT: 6 73 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.6846 (p0) REVERT: 6 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8380 (ptmt) REVERT: 6 208 GLU cc_start: 0.7989 (pm20) cc_final: 0.7495 (pm20) REVERT: 7 73 ASP cc_start: 0.7761 (OUTLIER) cc_final: 0.7160 (p0) REVERT: 7 75 ASP cc_start: 0.8370 (p0) cc_final: 0.8092 (p0) REVERT: 7 150 VAL cc_start: 0.9263 (OUTLIER) cc_final: 0.8864 (p) REVERT: 7 158 HIS cc_start: 0.8490 (t70) cc_final: 0.8006 (t70) REVERT: 7 176 GLN cc_start: 0.6944 (tp-100) cc_final: 0.6522 (tp-100) REVERT: 8 46 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8416 (mp) REVERT: 8 75 ASP cc_start: 0.7951 (p0) cc_final: 0.7709 (t0) REVERT: 8 76 ASP cc_start: 0.8062 (p0) cc_final: 0.7756 (p0) REVERT: 8 176 GLN cc_start: 0.6655 (tp-100) cc_final: 0.6230 (mt0) REVERT: 9 159 LYS cc_start: 0.9187 (ttpt) cc_final: 0.8751 (tttt) REVERT: 9 176 GLN cc_start: 0.6628 (tp40) cc_final: 0.6307 (tp-100) REVERT: 9 208 GLU cc_start: 0.7720 (pm20) cc_final: 0.7423 (pm20) REVERT: a 73 ASP cc_start: 0.7815 (OUTLIER) cc_final: 0.6853 (p0) REVERT: a 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8385 (ptmt) REVERT: b 73 ASP cc_start: 0.7668 (OUTLIER) cc_final: 0.7137 (p0) REVERT: b 75 ASP cc_start: 0.8211 (p0) cc_final: 0.7973 (p0) REVERT: b 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8843 (tt) REVERT: b 150 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8890 (p) REVERT: b 157 TYR cc_start: 0.8729 (t80) cc_final: 0.8251 (t80) REVERT: b 158 HIS cc_start: 0.8504 (t70) cc_final: 0.7962 (t-170) REVERT: b 176 GLN cc_start: 0.6910 (tp-100) cc_final: 0.6448 (tp-100) REVERT: c 52 VAL cc_start: 0.9496 (t) cc_final: 0.9281 (t) REVERT: c 159 LYS cc_start: 0.9098 (ttpt) cc_final: 0.8556 (tttt) REVERT: d 52 VAL cc_start: 0.9496 (t) cc_final: 0.9281 (t) REVERT: d 159 LYS cc_start: 0.9098 (ttpt) cc_final: 0.8556 (tttt) REVERT: e 46 LEU cc_start: 0.9003 (OUTLIER) cc_final: 0.8420 (mp) REVERT: e 75 ASP cc_start: 0.7950 (p0) cc_final: 0.7707 (t0) REVERT: e 76 ASP cc_start: 0.8061 (p0) cc_final: 0.7754 (p0) REVERT: e 176 GLN cc_start: 0.6656 (tp-100) cc_final: 0.6234 (mt0) REVERT: f 159 LYS cc_start: 0.9187 (ttpt) cc_final: 0.8751 (tttt) REVERT: f 176 GLN cc_start: 0.6632 (tp40) cc_final: 0.6310 (tp-100) REVERT: f 208 GLU cc_start: 0.7720 (pm20) cc_final: 0.7423 (pm20) REVERT: g 73 ASP cc_start: 0.7813 (OUTLIER) cc_final: 0.6851 (p0) REVERT: g 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8385 (ptmt) REVERT: g 208 GLU cc_start: 0.7988 (pm20) cc_final: 0.7496 (pm20) REVERT: h 73 ASP cc_start: 0.7668 (OUTLIER) cc_final: 0.7136 (p0) REVERT: h 75 ASP cc_start: 0.8211 (p0) cc_final: 0.7975 (p0) REVERT: h 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8843 (tt) REVERT: h 150 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8890 (p) REVERT: h 157 TYR cc_start: 0.8729 (t80) cc_final: 0.8251 (t80) REVERT: h 158 HIS cc_start: 0.8504 (t70) cc_final: 0.7962 (t-170) REVERT: h 176 GLN cc_start: 0.6910 (tp-100) cc_final: 0.6448 (tp-100) REVERT: i 46 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8409 (mp) REVERT: i 75 ASP cc_start: 0.7955 (p0) cc_final: 0.7712 (t0) REVERT: i 76 ASP cc_start: 0.8063 (p0) cc_final: 0.7764 (p0) REVERT: j 159 LYS cc_start: 0.9189 (ttpt) cc_final: 0.8751 (tttt) REVERT: j 176 GLN cc_start: 0.6628 (tp40) cc_final: 0.6303 (tp-100) REVERT: j 208 GLU cc_start: 0.7723 (pm20) cc_final: 0.7430 (pm20) REVERT: k 73 ASP cc_start: 0.7812 (OUTLIER) cc_final: 0.6846 (p0) REVERT: k 159 LYS cc_start: 0.8956 (ttpt) cc_final: 0.8390 (ptmt) REVERT: l 73 ASP cc_start: 0.7665 (OUTLIER) cc_final: 0.7134 (p0) REVERT: l 75 ASP cc_start: 0.8214 (p0) cc_final: 0.7977 (p0) REVERT: l 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8841 (tt) REVERT: l 150 VAL cc_start: 0.9261 (OUTLIER) cc_final: 0.8892 (p) REVERT: l 157 TYR cc_start: 0.8738 (t80) cc_final: 0.8256 (t80) REVERT: l 158 HIS cc_start: 0.8497 (t70) cc_final: 0.7966 (t-170) REVERT: l 176 GLN cc_start: 0.6911 (tp-100) cc_final: 0.6448 (tp-100) REVERT: m 159 LYS cc_start: 0.9101 (ttpt) cc_final: 0.8564 (tttt) REVERT: n 159 LYS cc_start: 0.9188 (ttpt) cc_final: 0.8751 (tttt) REVERT: n 176 GLN cc_start: 0.6628 (tp40) cc_final: 0.6303 (tp-100) REVERT: n 208 GLU cc_start: 0.7720 (pm20) cc_final: 0.7423 (pm20) REVERT: o 73 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.6851 (p0) REVERT: o 159 LYS cc_start: 0.8945 (ttpt) cc_final: 0.8385 (ptmt) REVERT: p 73 ASP cc_start: 0.7668 (OUTLIER) cc_final: 0.7137 (p0) REVERT: p 75 ASP cc_start: 0.8211 (p0) cc_final: 0.7974 (p0) REVERT: p 143 ILE cc_start: 0.9134 (tp) cc_final: 0.8844 (tt) REVERT: p 150 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8890 (p) REVERT: p 157 TYR cc_start: 0.8729 (t80) cc_final: 0.8250 (t80) REVERT: p 158 HIS cc_start: 0.8504 (t70) cc_final: 0.7961 (t-170) REVERT: p 176 GLN cc_start: 0.6910 (tp-100) cc_final: 0.6448 (tp-100) REVERT: q 52 VAL cc_start: 0.9496 (t) cc_final: 0.9282 (t) REVERT: q 159 LYS cc_start: 0.9098 (ttpt) cc_final: 0.8555 (tttt) REVERT: r 46 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8416 (mp) REVERT: r 75 ASP cc_start: 0.7952 (p0) cc_final: 0.7708 (t0) REVERT: r 76 ASP cc_start: 0.8062 (p0) cc_final: 0.7756 (p0) REVERT: r 176 GLN cc_start: 0.6655 (tp-100) cc_final: 0.6231 (mt0) REVERT: s 73 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.6845 (p0) REVERT: s 159 LYS cc_start: 0.8956 (ttpt) cc_final: 0.8389 (ptmt) REVERT: t 73 ASP cc_start: 0.7766 (OUTLIER) cc_final: 0.7150 (p0) REVERT: t 75 ASP cc_start: 0.8367 (p0) cc_final: 0.8094 (p0) REVERT: t 143 ILE cc_start: 0.9133 (tp) cc_final: 0.8845 (tt) REVERT: t 150 VAL cc_start: 0.9261 (OUTLIER) cc_final: 0.8893 (p) REVERT: t 157 TYR cc_start: 0.8738 (t80) cc_final: 0.8256 (t80) REVERT: t 158 HIS cc_start: 0.8497 (t70) cc_final: 0.7966 (t-170) REVERT: t 176 GLN cc_start: 0.6910 (tp-100) cc_final: 0.6447 (tp-100) REVERT: v 159 LYS cc_start: 0.9101 (ttpt) cc_final: 0.8564 (tttt) REVERT: w 46 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8409 (mp) REVERT: w 75 ASP cc_start: 0.7956 (p0) cc_final: 0.7712 (t0) REVERT: w 76 ASP cc_start: 0.8063 (p0) cc_final: 0.7764 (p0) REVERT: x 159 LYS cc_start: 0.9189 (ttpt) cc_final: 0.8751 (tttt) REVERT: x 176 GLN cc_start: 0.6627 (tp40) cc_final: 0.6301 (tp-100) REVERT: x 208 GLU cc_start: 0.7723 (pm20) cc_final: 0.7430 (pm20) outliers start: 474 outliers final: 342 residues processed: 1767 average time/residue: 0.8893 time to fit residues: 2677.6534 Evaluate side-chains 1839 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1449 time to evaluate : 8.194 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 129 THR Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain u residue 174 PHE Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 175 PHE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 67 VAL Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain H residue 212 TYR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 109 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 175 PHE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 109 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 67 VAL Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 109 ILE Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 174 PHE Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 151 ILE Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain N residue 212 TYR Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 151 ILE Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 171 ASN Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 67 VAL Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 109 ILE Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 109 ILE Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 174 PHE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 109 ILE Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 109 ILE Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 174 PHE Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 151 ILE Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain W residue 212 TYR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 52 VAL Chi-restraints excluded: chain X residue 109 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 151 ILE Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Y residue 174 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 129 THR Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 0 residue 212 TYR Chi-restraints excluded: chain 1 residue 46 LEU Chi-restraints excluded: chain 1 residue 52 VAL Chi-restraints excluded: chain 1 residue 109 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 151 ILE Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 67 VAL Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 109 ILE Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 3 residue 212 TYR Chi-restraints excluded: chain 4 residue 46 LEU Chi-restraints excluded: chain 4 residue 52 VAL Chi-restraints excluded: chain 4 residue 109 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 151 ILE Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 194 ILE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 67 VAL Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 109 ILE Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 109 ILE Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 174 PHE Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 151 ILE Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 8 residue 46 LEU Chi-restraints excluded: chain 8 residue 52 VAL Chi-restraints excluded: chain 8 residue 109 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 151 ILE Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 175 PHE Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 67 VAL Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 109 ILE Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 174 PHE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 151 ILE Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain c residue 212 TYR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 109 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 151 ILE Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 175 PHE Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 109 ILE Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 129 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 174 PHE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 151 ILE Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 46 LEU Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 109 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 151 ILE Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 194 ILE Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 67 VAL Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 109 ILE Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 174 PHE Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 151 ILE Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 203 MET Chi-restraints excluded: chain m residue 212 TYR Chi-restraints excluded: chain n residue 67 VAL Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 109 ILE Chi-restraints excluded: chain o residue 129 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 174 PHE Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 151 ILE Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain q residue 212 TYR Chi-restraints excluded: chain r residue 46 LEU Chi-restraints excluded: chain r residue 52 VAL Chi-restraints excluded: chain r residue 109 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 151 ILE Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 175 PHE Chi-restraints excluded: chain r residue 194 ILE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain s residue 174 PHE Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 151 ILE Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain v residue 212 TYR Chi-restraints excluded: chain w residue 46 LEU Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain w residue 109 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 151 ILE Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 194 ILE Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 67 VAL Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 109 ILE Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 351 optimal weight: 7.9990 chunk 940 optimal weight: 40.0000 chunk 206 optimal weight: 1.9990 chunk 612 optimal weight: 5.9990 chunk 257 optimal weight: 5.9990 chunk 1044 optimal weight: 9.9990 chunk 867 optimal weight: 7.9990 chunk 483 optimal weight: 7.9990 chunk 86 optimal weight: 6.9990 chunk 345 optimal weight: 5.9990 chunk 548 optimal weight: 10.0000 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 104 GLN ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 171 ASN C 204 GLN ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 104 GLN ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 171 ASN I 204 GLN ** J 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 171 ASN J 204 GLN ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 171 ASN P 204 GLN ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 104 GLN ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 104 GLN ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 171 ASN X 204 GLN Y 104 GLN ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 171 ASN 1 204 GLN ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 204 GLN ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 104 GLN ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 171 ASN 8 204 GLN ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 104 GLN ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 171 ASN e 204 GLN ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 104 GLN ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 171 ASN i 204 GLN ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 104 GLN ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 104 GLN ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** r 171 ASN r 204 GLN s 104 GLN ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 158 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 171 ASN w 204 GLN ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8220 moved from start: 0.3437 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 97320 Z= 0.209 Angle : 0.622 6.984 132600 Z= 0.323 Chirality : 0.045 0.146 13260 Planarity : 0.005 0.043 17400 Dihedral : 5.737 23.405 12636 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.19 % Favored : 86.81 % Rotamer: Outliers : 5.35 % Allowed : 19.00 % Favored : 75.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.35 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -2.09 (0.08), residues: 3900 loop : -2.41 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP I 185 HIS 0.004 0.001 HIS d 158 PHE 0.028 0.002 PHE P 174 TYR 0.021 0.002 TYR v 157 ARG 0.004 0.000 ARG q 223 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2117 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 533 poor density : 1584 time to evaluate : 8.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7771 (OUTLIER) cc_final: 0.6783 (p0) REVERT: u 159 LYS cc_start: 0.8949 (ttpt) cc_final: 0.8498 (ptmt) REVERT: u 176 GLN cc_start: 0.7185 (tp-100) cc_final: 0.6785 (mt0) REVERT: A 73 ASP cc_start: 0.7806 (OUTLIER) cc_final: 0.7270 (p0) REVERT: A 75 ASP cc_start: 0.8197 (p0) cc_final: 0.7858 (p0) REVERT: A 150 VAL cc_start: 0.9245 (OUTLIER) cc_final: 0.8860 (p) REVERT: A 158 HIS cc_start: 0.8384 (t70) cc_final: 0.7987 (t70) REVERT: A 176 GLN cc_start: 0.6984 (tp-100) cc_final: 0.6472 (tp-100) REVERT: B 159 LYS cc_start: 0.9138 (ttpt) cc_final: 0.8551 (tttt) REVERT: C 46 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8424 (mp) REVERT: C 73 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.6926 (p0) REVERT: C 76 ASP cc_start: 0.8049 (p0) cc_final: 0.7503 (p0) REVERT: D 176 GLN cc_start: 0.6411 (tp40) cc_final: 0.5823 (mt0) REVERT: D 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7482 (pm20) REVERT: E 176 GLN cc_start: 0.6411 (tp40) cc_final: 0.5824 (mt0) REVERT: E 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7482 (pm20) REVERT: F 73 ASP cc_start: 0.7772 (OUTLIER) cc_final: 0.6783 (p0) REVERT: F 159 LYS cc_start: 0.8950 (ttpt) cc_final: 0.8498 (ptmt) REVERT: F 176 GLN cc_start: 0.7188 (tp-100) cc_final: 0.6785 (mt0) REVERT: G 73 ASP cc_start: 0.7806 (OUTLIER) cc_final: 0.7268 (p0) REVERT: G 75 ASP cc_start: 0.8197 (p0) cc_final: 0.7857 (p0) REVERT: G 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8860 (p) REVERT: G 158 HIS cc_start: 0.8387 (t70) cc_final: 0.7990 (t70) REVERT: G 176 GLN cc_start: 0.6984 (tp-100) cc_final: 0.6473 (tp-100) REVERT: H 159 LYS cc_start: 0.9138 (ttpt) cc_final: 0.8550 (tttt) REVERT: I 46 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8423 (mp) REVERT: I 73 ASP cc_start: 0.7468 (OUTLIER) cc_final: 0.6925 (p0) REVERT: I 76 ASP cc_start: 0.8049 (p0) cc_final: 0.7503 (p0) REVERT: J 46 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8437 (mp) REVERT: J 73 ASP cc_start: 0.7476 (OUTLIER) cc_final: 0.6928 (p0) REVERT: J 76 ASP cc_start: 0.8052 (p0) cc_final: 0.7508 (p0) REVERT: K 176 GLN cc_start: 0.6411 (tp40) cc_final: 0.5822 (mt0) REVERT: K 208 GLU cc_start: 0.7737 (pm20) cc_final: 0.7487 (pm20) REVERT: L 73 ASP cc_start: 0.7781 (OUTLIER) cc_final: 0.6819 (p0) REVERT: L 159 LYS cc_start: 0.8948 (ttpt) cc_final: 0.8502 (ptmt) REVERT: L 176 GLN cc_start: 0.7175 (tp-100) cc_final: 0.6784 (mt0) REVERT: M 73 ASP cc_start: 0.7701 (OUTLIER) cc_final: 0.7186 (p0) REVERT: M 75 ASP cc_start: 0.8347 (p0) cc_final: 0.8080 (p0) REVERT: M 143 ILE cc_start: 0.9147 (tp) cc_final: 0.8852 (tt) REVERT: M 150 VAL cc_start: 0.9247 (OUTLIER) cc_final: 0.8868 (p) REVERT: M 158 HIS cc_start: 0.8377 (t70) cc_final: 0.7961 (t70) REVERT: M 176 GLN cc_start: 0.6976 (tp-100) cc_final: 0.6457 (tp-100) REVERT: N 159 LYS cc_start: 0.9144 (ttpt) cc_final: 0.8553 (tttt) REVERT: O 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8556 (tttt) REVERT: P 46 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8437 (mp) REVERT: P 73 ASP cc_start: 0.7477 (OUTLIER) cc_final: 0.6928 (p0) REVERT: P 76 ASP cc_start: 0.8048 (p0) cc_final: 0.7507 (p0) REVERT: Q 176 GLN cc_start: 0.6412 (tp40) cc_final: 0.5822 (mt0) REVERT: Q 208 GLU cc_start: 0.7737 (pm20) cc_final: 0.7488 (pm20) REVERT: R 73 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.6819 (p0) REVERT: R 159 LYS cc_start: 0.8947 (ttpt) cc_final: 0.8502 (ptmt) REVERT: R 176 GLN cc_start: 0.7176 (tp-100) cc_final: 0.6784 (mt0) REVERT: S 73 ASP cc_start: 0.7699 (OUTLIER) cc_final: 0.7183 (p0) REVERT: S 75 ASP cc_start: 0.8347 (p0) cc_final: 0.8080 (p0) REVERT: S 143 ILE cc_start: 0.9147 (tp) cc_final: 0.8851 (tt) REVERT: S 150 VAL cc_start: 0.9247 (OUTLIER) cc_final: 0.8868 (p) REVERT: S 158 HIS cc_start: 0.8377 (t70) cc_final: 0.7961 (t70) REVERT: S 176 GLN cc_start: 0.6973 (tp-100) cc_final: 0.6456 (tp-100) REVERT: T 176 GLN cc_start: 0.6411 (tp40) cc_final: 0.5819 (mt0) REVERT: T 208 GLU cc_start: 0.7734 (pm20) cc_final: 0.7487 (pm20) REVERT: U 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.6813 (p0) REVERT: U 159 LYS cc_start: 0.8959 (ttpt) cc_final: 0.8508 (ptmt) REVERT: U 176 GLN cc_start: 0.7178 (tp-100) cc_final: 0.6783 (mt0) REVERT: V 73 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.7262 (p0) REVERT: V 75 ASP cc_start: 0.8188 (p0) cc_final: 0.7856 (p0) REVERT: V 143 ILE cc_start: 0.9146 (tp) cc_final: 0.8850 (tt) REVERT: V 150 VAL cc_start: 0.9244 (OUTLIER) cc_final: 0.8864 (p) REVERT: V 157 TYR cc_start: 0.8720 (t80) cc_final: 0.8242 (t80) REVERT: V 158 HIS cc_start: 0.8482 (t70) cc_final: 0.7962 (t-170) REVERT: V 176 GLN cc_start: 0.6947 (tp-100) cc_final: 0.6472 (tp-100) REVERT: W 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8558 (tttt) REVERT: X 46 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8417 (mp) REVERT: X 73 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.6930 (p0) REVERT: X 76 ASP cc_start: 0.8047 (p0) cc_final: 0.7508 (p0) REVERT: Y 73 ASP cc_start: 0.7784 (OUTLIER) cc_final: 0.6854 (p0) REVERT: Y 159 LYS cc_start: 0.8946 (ttpt) cc_final: 0.8500 (ptmt) REVERT: Y 176 GLN cc_start: 0.7175 (tp-100) cc_final: 0.6783 (mt0) REVERT: Z 73 ASP cc_start: 0.7700 (OUTLIER) cc_final: 0.7184 (p0) REVERT: Z 75 ASP cc_start: 0.8347 (p0) cc_final: 0.8080 (p0) REVERT: Z 143 ILE cc_start: 0.9147 (tp) cc_final: 0.8851 (tt) REVERT: Z 150 VAL cc_start: 0.9247 (OUTLIER) cc_final: 0.8868 (p) REVERT: Z 158 HIS cc_start: 0.8374 (t70) cc_final: 0.7960 (t70) REVERT: Z 176 GLN cc_start: 0.6973 (tp-100) cc_final: 0.6455 (tp-100) REVERT: 0 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8558 (tttt) REVERT: 1 46 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8437 (mp) REVERT: 1 73 ASP cc_start: 0.7476 (OUTLIER) cc_final: 0.6928 (p0) REVERT: 1 76 ASP cc_start: 0.8053 (p0) cc_final: 0.7507 (p0) REVERT: 2 176 GLN cc_start: 0.6410 (tp40) cc_final: 0.5822 (mt0) REVERT: 2 208 GLU cc_start: 0.7738 (pm20) cc_final: 0.7488 (pm20) REVERT: 3 159 LYS cc_start: 0.9138 (ttpt) cc_final: 0.8554 (tttt) REVERT: 4 46 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8437 (mp) REVERT: 4 73 ASP cc_start: 0.7473 (OUTLIER) cc_final: 0.6937 (p0) REVERT: 4 76 ASP cc_start: 0.8047 (p0) cc_final: 0.7504 (p0) REVERT: 4 189 LYS cc_start: 0.8906 (mtmm) cc_final: 0.8630 (mtmm) REVERT: 5 176 GLN cc_start: 0.6412 (tp40) cc_final: 0.5825 (mt0) REVERT: 5 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7482 (pm20) REVERT: 6 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.6783 (p0) REVERT: 6 159 LYS cc_start: 0.8950 (ttpt) cc_final: 0.8497 (ptmt) REVERT: 6 176 GLN cc_start: 0.7187 (tp-100) cc_final: 0.6785 (mt0) REVERT: 7 73 ASP cc_start: 0.7696 (OUTLIER) cc_final: 0.7185 (p0) REVERT: 7 75 ASP cc_start: 0.8349 (p0) cc_final: 0.8076 (p0) REVERT: 7 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8860 (p) REVERT: 7 158 HIS cc_start: 0.8386 (t70) cc_final: 0.7988 (t70) REVERT: 7 176 GLN cc_start: 0.6990 (tp-100) cc_final: 0.6471 (tp-100) REVERT: 8 46 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8422 (mp) REVERT: 8 73 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.6930 (p0) REVERT: 8 76 ASP cc_start: 0.8048 (p0) cc_final: 0.7509 (p0) REVERT: 8 176 GLN cc_start: 0.6476 (tp-100) cc_final: 0.6181 (mt0) REVERT: 9 176 GLN cc_start: 0.6413 (tp40) cc_final: 0.5821 (mt0) REVERT: 9 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7483 (pm20) REVERT: a 73 ASP cc_start: 0.7779 (OUTLIER) cc_final: 0.6794 (p0) REVERT: a 159 LYS cc_start: 0.8950 (ttpt) cc_final: 0.8506 (ptmt) REVERT: a 176 GLN cc_start: 0.7172 (tp-100) cc_final: 0.6781 (mt0) REVERT: b 73 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.7271 (p0) REVERT: b 75 ASP cc_start: 0.8184 (p0) cc_final: 0.7854 (p0) REVERT: b 143 ILE cc_start: 0.9148 (tp) cc_final: 0.8851 (tt) REVERT: b 150 VAL cc_start: 0.9243 (OUTLIER) cc_final: 0.8853 (p) REVERT: b 157 TYR cc_start: 0.8717 (t80) cc_final: 0.8241 (t80) REVERT: b 158 HIS cc_start: 0.8489 (t70) cc_final: 0.7960 (t-170) REVERT: b 176 GLN cc_start: 0.6938 (tp-100) cc_final: 0.6470 (tp-100) REVERT: c 159 LYS cc_start: 0.9137 (ttpt) cc_final: 0.8546 (tttt) REVERT: d 159 LYS cc_start: 0.9137 (ttpt) cc_final: 0.8546 (tttt) REVERT: e 46 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8433 (mp) REVERT: e 73 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.6931 (p0) REVERT: e 76 ASP cc_start: 0.8046 (p0) cc_final: 0.7507 (p0) REVERT: e 176 GLN cc_start: 0.6604 (tp-100) cc_final: 0.6227 (mt0) REVERT: f 176 GLN cc_start: 0.6417 (tp40) cc_final: 0.5825 (mt0) REVERT: f 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7483 (pm20) REVERT: g 73 ASP cc_start: 0.7778 (OUTLIER) cc_final: 0.6792 (p0) REVERT: g 159 LYS cc_start: 0.8949 (ttpt) cc_final: 0.8505 (ptmt) REVERT: g 176 GLN cc_start: 0.7178 (tp-100) cc_final: 0.6783 (mt0) REVERT: h 73 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7270 (p0) REVERT: h 75 ASP cc_start: 0.8186 (p0) cc_final: 0.7854 (p0) REVERT: h 143 ILE cc_start: 0.9148 (tp) cc_final: 0.8851 (tt) REVERT: h 150 VAL cc_start: 0.9244 (OUTLIER) cc_final: 0.8854 (p) REVERT: h 157 TYR cc_start: 0.8717 (t80) cc_final: 0.8242 (t80) REVERT: h 158 HIS cc_start: 0.8489 (t70) cc_final: 0.7959 (t-170) REVERT: h 176 GLN cc_start: 0.6940 (tp-100) cc_final: 0.6471 (tp-100) REVERT: i 46 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8417 (mp) REVERT: i 73 ASP cc_start: 0.7468 (OUTLIER) cc_final: 0.6929 (p0) REVERT: i 76 ASP cc_start: 0.8047 (p0) cc_final: 0.7508 (p0) REVERT: j 176 GLN cc_start: 0.6409 (tp40) cc_final: 0.5817 (mt0) REVERT: j 208 GLU cc_start: 0.7736 (pm20) cc_final: 0.7486 (pm20) REVERT: k 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.6813 (p0) REVERT: k 159 LYS cc_start: 0.8961 (ttpt) cc_final: 0.8509 (ptmt) REVERT: k 176 GLN cc_start: 0.7180 (tp-100) cc_final: 0.6784 (mt0) REVERT: l 73 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7264 (p0) REVERT: l 75 ASP cc_start: 0.8190 (p0) cc_final: 0.7856 (p0) REVERT: l 143 ILE cc_start: 0.9144 (tp) cc_final: 0.8847 (tt) REVERT: l 150 VAL cc_start: 0.9243 (OUTLIER) cc_final: 0.8864 (p) REVERT: l 157 TYR cc_start: 0.8721 (t80) cc_final: 0.8243 (t80) REVERT: l 158 HIS cc_start: 0.8483 (t70) cc_final: 0.7964 (t-170) REVERT: l 176 GLN cc_start: 0.6948 (tp-100) cc_final: 0.6474 (tp-100) REVERT: m 159 LYS cc_start: 0.9146 (ttpt) cc_final: 0.8556 (tttt) REVERT: n 176 GLN cc_start: 0.6410 (tp40) cc_final: 0.5825 (mt0) REVERT: n 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7483 (pm20) REVERT: o 73 ASP cc_start: 0.7779 (OUTLIER) cc_final: 0.6793 (p0) REVERT: o 159 LYS cc_start: 0.8951 (ttpt) cc_final: 0.8506 (ptmt) REVERT: o 176 GLN cc_start: 0.7174 (tp-100) cc_final: 0.6783 (mt0) REVERT: p 73 ASP cc_start: 0.7813 (OUTLIER) cc_final: 0.7270 (p0) REVERT: p 75 ASP cc_start: 0.8184 (p0) cc_final: 0.7855 (p0) REVERT: p 143 ILE cc_start: 0.9148 (tp) cc_final: 0.8850 (tt) REVERT: p 150 VAL cc_start: 0.9243 (OUTLIER) cc_final: 0.8858 (p) REVERT: p 157 TYR cc_start: 0.8718 (t80) cc_final: 0.8243 (t80) REVERT: p 158 HIS cc_start: 0.8489 (t70) cc_final: 0.7959 (t-170) REVERT: p 176 GLN cc_start: 0.6940 (tp-100) cc_final: 0.6471 (tp-100) REVERT: q 159 LYS cc_start: 0.9136 (ttpt) cc_final: 0.8546 (tttt) REVERT: r 46 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8421 (mp) REVERT: r 73 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.6929 (p0) REVERT: r 76 ASP cc_start: 0.8049 (p0) cc_final: 0.7508 (p0) REVERT: r 176 GLN cc_start: 0.6477 (tp-100) cc_final: 0.6181 (mt0) REVERT: s 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.6812 (p0) REVERT: s 159 LYS cc_start: 0.8961 (ttpt) cc_final: 0.8509 (ptmt) REVERT: s 176 GLN cc_start: 0.7181 (tp-100) cc_final: 0.6785 (mt0) REVERT: t 73 ASP cc_start: 0.7693 (OUTLIER) cc_final: 0.7180 (p0) REVERT: t 75 ASP cc_start: 0.8344 (p0) cc_final: 0.8079 (p0) REVERT: t 143 ILE cc_start: 0.9146 (tp) cc_final: 0.8851 (tt) REVERT: t 150 VAL cc_start: 0.9243 (OUTLIER) cc_final: 0.8863 (p) REVERT: t 157 TYR cc_start: 0.8723 (t80) cc_final: 0.8243 (t80) REVERT: t 158 HIS cc_start: 0.8482 (t70) cc_final: 0.7961 (t-170) REVERT: t 176 GLN cc_start: 0.6950 (tp-100) cc_final: 0.6470 (tp-100) REVERT: v 159 LYS cc_start: 0.9145 (ttpt) cc_final: 0.8560 (tttt) REVERT: w 46 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8417 (mp) REVERT: w 73 ASP cc_start: 0.7469 (OUTLIER) cc_final: 0.6930 (p0) REVERT: w 76 ASP cc_start: 0.8047 (p0) cc_final: 0.7508 (p0) REVERT: x 176 GLN cc_start: 0.6409 (tp40) cc_final: 0.5815 (mt0) REVERT: x 208 GLU cc_start: 0.7735 (pm20) cc_final: 0.7486 (pm20) outliers start: 533 outliers final: 400 residues processed: 1874 average time/residue: 0.8372 time to fit residues: 2698.4792 Evaluate side-chains 1930 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 460 poor density : 1470 time to evaluate : 8.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 120 VAL Chi-restraints excluded: chain u residue 129 THR Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain u residue 174 PHE Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 159 LYS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain C residue 78 ILE Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 129 THR Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 197 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 159 LYS Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain H residue 212 TYR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 73 ASP Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 109 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 171 ASN Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 78 ILE Chi-restraints excluded: chain J residue 109 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 171 ASN Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 109 ILE Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 129 THR Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain K residue 197 SER Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 174 PHE Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 151 ILE Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 159 LYS Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain N residue 212 TYR Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 151 ILE Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 109 ILE Chi-restraints excluded: chain Q residue 120 VAL Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain Q residue 197 SER Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 109 ILE Chi-restraints excluded: chain R residue 120 VAL Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 174 PHE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 159 LYS Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 109 ILE Chi-restraints excluded: chain T residue 120 VAL Chi-restraints excluded: chain T residue 129 THR Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain T residue 197 SER Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 109 ILE Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 174 PHE Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 151 ILE Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain W residue 212 TYR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 52 VAL Chi-restraints excluded: chain X residue 73 ASP Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 109 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 151 ILE Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 171 ASN Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 120 VAL Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Y residue 174 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 129 THR Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 159 LYS Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 0 residue 212 TYR Chi-restraints excluded: chain 1 residue 46 LEU Chi-restraints excluded: chain 1 residue 52 VAL Chi-restraints excluded: chain 1 residue 73 ASP Chi-restraints excluded: chain 1 residue 78 ILE Chi-restraints excluded: chain 1 residue 109 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 151 ILE Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 171 ASN Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 109 ILE Chi-restraints excluded: chain 2 residue 120 VAL Chi-restraints excluded: chain 2 residue 129 THR Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 2 residue 197 SER Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 3 residue 212 TYR Chi-restraints excluded: chain 4 residue 46 LEU Chi-restraints excluded: chain 4 residue 52 VAL Chi-restraints excluded: chain 4 residue 73 ASP Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 109 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 151 ILE Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 194 ILE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 109 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 THR Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 5 residue 197 SER Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 109 ILE Chi-restraints excluded: chain 6 residue 120 VAL Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 174 PHE Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 151 ILE Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 159 LYS Chi-restraints excluded: chain 8 residue 46 LEU Chi-restraints excluded: chain 8 residue 52 VAL Chi-restraints excluded: chain 8 residue 73 ASP Chi-restraints excluded: chain 8 residue 78 ILE Chi-restraints excluded: chain 8 residue 109 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 151 ILE Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 171 ASN Chi-restraints excluded: chain 8 residue 175 PHE Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 109 ILE Chi-restraints excluded: chain 9 residue 120 VAL Chi-restraints excluded: chain 9 residue 129 THR Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain 9 residue 197 SER Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 174 PHE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 151 ILE Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain c residue 212 TYR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 73 ASP Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 109 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 151 ILE Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 171 ASN Chi-restraints excluded: chain e residue 175 PHE Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 109 ILE Chi-restraints excluded: chain f residue 120 VAL Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain f residue 197 SER Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 129 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 174 PHE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 151 ILE Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 46 LEU Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 73 ASP Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 109 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 151 ILE Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 171 ASN Chi-restraints excluded: chain i residue 194 ILE Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 109 ILE Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 129 THR Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain j residue 197 SER Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 120 VAL Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 174 PHE Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 151 ILE Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 203 MET Chi-restraints excluded: chain m residue 212 TYR Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 120 VAL Chi-restraints excluded: chain n residue 129 THR Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 197 SER Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 109 ILE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 129 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 174 PHE Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 151 ILE Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain q residue 212 TYR Chi-restraints excluded: chain r residue 46 LEU Chi-restraints excluded: chain r residue 52 VAL Chi-restraints excluded: chain r residue 73 ASP Chi-restraints excluded: chain r residue 78 ILE Chi-restraints excluded: chain r residue 109 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 151 ILE Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 171 ASN Chi-restraints excluded: chain r residue 175 PHE Chi-restraints excluded: chain r residue 194 ILE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 120 VAL Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain s residue 174 PHE Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 151 ILE Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain v residue 212 TYR Chi-restraints excluded: chain w residue 46 LEU Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain w residue 73 ASP Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain w residue 109 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 151 ILE Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 171 ASN Chi-restraints excluded: chain w residue 194 ILE Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 109 ILE Chi-restraints excluded: chain x residue 120 VAL Chi-restraints excluded: chain x residue 129 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 197 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 1007 optimal weight: 10.0000 chunk 117 optimal weight: 5.9990 chunk 595 optimal weight: 6.9990 chunk 763 optimal weight: 8.9990 chunk 591 optimal weight: 8.9990 chunk 879 optimal weight: 8.9990 chunk 583 optimal weight: 10.0000 chunk 1040 optimal weight: 7.9990 chunk 651 optimal weight: 2.9990 chunk 634 optimal weight: 6.9990 chunk 480 optimal weight: 7.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 158 HIS ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 149 HIS ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 171 ASN ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 149 HIS ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 171 ASN J 171 ASN ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 158 HIS ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 149 HIS ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 149 HIS ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 149 HIS ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 171 ASN Y 158 HIS ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 149 HIS ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 171 ASN ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 149 HIS ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 171 ASN ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 171 ASN ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 158 HIS ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 HIS ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 149 HIS ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 171 ASN ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 171 ASN ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 158 HIS ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 149 HIS ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 149 HIS ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 171 ASN ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 149 HIS ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 171 ASN ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.3561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 97320 Z= 0.233 Angle : 0.650 8.199 132600 Z= 0.336 Chirality : 0.046 0.146 13260 Planarity : 0.005 0.043 17400 Dihedral : 5.819 24.193 12636 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 12.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 13.13 % Favored : 86.87 % Rotamer: Outliers : 5.28 % Allowed : 19.61 % Favored : 75.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.33 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -2.12 (0.08), residues: 3900 loop : -2.36 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP t 185 HIS 0.006 0.002 HIS w 158 PHE 0.026 0.002 PHE 1 174 TYR 0.022 0.002 TYR 8 157 ARG 0.005 0.000 ARG c 223 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2003 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 526 poor density : 1477 time to evaluate : 8.303 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7832 (OUTLIER) cc_final: 0.7024 (p0) REVERT: u 151 ILE cc_start: 0.9337 (OUTLIER) cc_final: 0.9059 (tt) REVERT: u 159 LYS cc_start: 0.8992 (ttpt) cc_final: 0.8548 (ptmt) REVERT: u 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6730 (mt0) REVERT: A 73 ASP cc_start: 0.7812 (OUTLIER) cc_final: 0.7214 (p0) REVERT: A 75 ASP cc_start: 0.8192 (p0) cc_final: 0.7861 (p0) REVERT: A 143 ILE cc_start: 0.9155 (tp) cc_final: 0.8853 (tt) REVERT: A 150 VAL cc_start: 0.9250 (OUTLIER) cc_final: 0.8899 (p) REVERT: A 158 HIS cc_start: 0.8401 (t70) cc_final: 0.8026 (t70) REVERT: A 176 GLN cc_start: 0.7050 (tp-100) cc_final: 0.6415 (mt0) REVERT: A 185 TRP cc_start: 0.9015 (m100) cc_final: 0.8616 (m-90) REVERT: B 159 LYS cc_start: 0.9133 (ttpt) cc_final: 0.8562 (tttt) REVERT: C 46 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8446 (mp) REVERT: D 176 GLN cc_start: 0.6313 (tp40) cc_final: 0.5905 (mt0) REVERT: D 208 GLU cc_start: 0.7794 (pm20) cc_final: 0.7390 (pm20) REVERT: E 176 GLN cc_start: 0.6310 (tp40) cc_final: 0.5907 (mt0) REVERT: E 208 GLU cc_start: 0.7794 (pm20) cc_final: 0.7391 (pm20) REVERT: F 73 ASP cc_start: 0.7833 (OUTLIER) cc_final: 0.7024 (p0) REVERT: F 151 ILE cc_start: 0.9358 (OUTLIER) cc_final: 0.9106 (tt) REVERT: F 159 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8573 (ptmt) REVERT: F 176 GLN cc_start: 0.7194 (tp-100) cc_final: 0.6728 (mt0) REVERT: G 73 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.7209 (p0) REVERT: G 75 ASP cc_start: 0.8191 (p0) cc_final: 0.7861 (p0) REVERT: G 143 ILE cc_start: 0.9155 (tp) cc_final: 0.8853 (tt) REVERT: G 150 VAL cc_start: 0.9251 (OUTLIER) cc_final: 0.8902 (p) REVERT: G 158 HIS cc_start: 0.8402 (t70) cc_final: 0.8027 (t70) REVERT: G 176 GLN cc_start: 0.7049 (tp-100) cc_final: 0.6415 (mt0) REVERT: G 185 TRP cc_start: 0.9015 (m100) cc_final: 0.8615 (m-90) REVERT: H 159 LYS cc_start: 0.9133 (ttpt) cc_final: 0.8561 (tttt) REVERT: I 46 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8447 (mp) REVERT: J 46 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8445 (mp) REVERT: K 176 GLN cc_start: 0.6310 (tp40) cc_final: 0.5908 (mt0) REVERT: K 208 GLU cc_start: 0.7795 (pm20) cc_final: 0.7391 (pm20) REVERT: L 73 ASP cc_start: 0.7792 (OUTLIER) cc_final: 0.6954 (p0) REVERT: L 75 ASP cc_start: 0.8197 (p0) cc_final: 0.7864 (p0) REVERT: L 151 ILE cc_start: 0.9340 (OUTLIER) cc_final: 0.9061 (tt) REVERT: L 159 LYS cc_start: 0.8994 (ttpt) cc_final: 0.8554 (ptmt) REVERT: L 176 GLN cc_start: 0.7183 (tp-100) cc_final: 0.6730 (mt0) REVERT: M 73 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7267 (p0) REVERT: M 75 ASP cc_start: 0.8318 (p0) cc_final: 0.7996 (p0) REVERT: M 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8851 (tt) REVERT: M 150 VAL cc_start: 0.9252 (OUTLIER) cc_final: 0.8906 (p) REVERT: M 158 HIS cc_start: 0.8391 (t70) cc_final: 0.8004 (t70) REVERT: M 176 GLN cc_start: 0.7043 (tp-100) cc_final: 0.6410 (mt0) REVERT: M 185 TRP cc_start: 0.9015 (m100) cc_final: 0.8616 (m-90) REVERT: N 159 LYS cc_start: 0.9139 (ttpt) cc_final: 0.8562 (tttt) REVERT: O 159 LYS cc_start: 0.9138 (ttpt) cc_final: 0.8564 (tttt) REVERT: P 46 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8444 (mp) REVERT: Q 176 GLN cc_start: 0.6310 (tp40) cc_final: 0.5907 (mt0) REVERT: Q 208 GLU cc_start: 0.7796 (pm20) cc_final: 0.7390 (pm20) REVERT: R 73 ASP cc_start: 0.7790 (OUTLIER) cc_final: 0.6799 (p0) REVERT: R 151 ILE cc_start: 0.9361 (OUTLIER) cc_final: 0.9112 (tt) REVERT: R 159 LYS cc_start: 0.9023 (ttpt) cc_final: 0.8578 (ptmt) REVERT: R 176 GLN cc_start: 0.7185 (tp-100) cc_final: 0.6735 (mt0) REVERT: S 73 ASP cc_start: 0.7808 (OUTLIER) cc_final: 0.7262 (p0) REVERT: S 75 ASP cc_start: 0.8317 (p0) cc_final: 0.7995 (p0) REVERT: S 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8852 (tt) REVERT: S 150 VAL cc_start: 0.9252 (OUTLIER) cc_final: 0.8905 (p) REVERT: S 158 HIS cc_start: 0.8390 (t70) cc_final: 0.8004 (t70) REVERT: S 176 GLN cc_start: 0.7042 (tp-100) cc_final: 0.6407 (mt0) REVERT: S 185 TRP cc_start: 0.9014 (m100) cc_final: 0.8618 (m-90) REVERT: T 176 GLN cc_start: 0.6305 (tp40) cc_final: 0.5904 (mt0) REVERT: T 208 GLU cc_start: 0.7795 (pm20) cc_final: 0.7390 (pm20) REVERT: U 73 ASP cc_start: 0.7784 (OUTLIER) cc_final: 0.6799 (p0) REVERT: U 151 ILE cc_start: 0.9360 (OUTLIER) cc_final: 0.9107 (tt) REVERT: U 159 LYS cc_start: 0.9033 (ttpt) cc_final: 0.8579 (ptmt) REVERT: U 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6736 (mt0) REVERT: V 73 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.7204 (p0) REVERT: V 75 ASP cc_start: 0.8183 (p0) cc_final: 0.7856 (p0) REVERT: V 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8852 (tt) REVERT: V 150 VAL cc_start: 0.9247 (OUTLIER) cc_final: 0.8892 (p) REVERT: V 157 TYR cc_start: 0.8722 (t80) cc_final: 0.8242 (t80) REVERT: V 158 HIS cc_start: 0.8498 (t70) cc_final: 0.7980 (t-170) REVERT: V 176 GLN cc_start: 0.6959 (tp-100) cc_final: 0.6448 (tp-100) REVERT: V 185 TRP cc_start: 0.9014 (m100) cc_final: 0.8614 (m-90) REVERT: W 159 LYS cc_start: 0.9140 (ttpt) cc_final: 0.8566 (tttt) REVERT: X 46 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8442 (mp) REVERT: Y 73 ASP cc_start: 0.7800 (OUTLIER) cc_final: 0.6937 (p0) REVERT: Y 75 ASP cc_start: 0.8196 (p0) cc_final: 0.7865 (p0) REVERT: Y 151 ILE cc_start: 0.9340 (OUTLIER) cc_final: 0.9059 (tt) REVERT: Y 159 LYS cc_start: 0.8994 (ttpt) cc_final: 0.8553 (ptmt) REVERT: Y 176 GLN cc_start: 0.7184 (tp-100) cc_final: 0.6731 (mt0) REVERT: Z 73 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.7263 (p0) REVERT: Z 75 ASP cc_start: 0.8317 (p0) cc_final: 0.7995 (p0) REVERT: Z 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8852 (tt) REVERT: Z 150 VAL cc_start: 0.9250 (OUTLIER) cc_final: 0.8901 (p) REVERT: Z 158 HIS cc_start: 0.8389 (t70) cc_final: 0.8004 (t70) REVERT: Z 176 GLN cc_start: 0.7042 (tp-100) cc_final: 0.6408 (mt0) REVERT: Z 185 TRP cc_start: 0.9014 (m100) cc_final: 0.8617 (m-90) REVERT: 0 159 LYS cc_start: 0.9141 (ttpt) cc_final: 0.8565 (tttt) REVERT: 1 46 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8445 (mp) REVERT: 2 176 GLN cc_start: 0.6311 (tp40) cc_final: 0.5909 (mt0) REVERT: 2 208 GLU cc_start: 0.7796 (pm20) cc_final: 0.7392 (pm20) REVERT: 3 159 LYS cc_start: 0.9136 (ttpt) cc_final: 0.8561 (tttt) REVERT: 4 46 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8433 (mp) REVERT: 4 223 ARG cc_start: 0.8262 (ttm170) cc_final: 0.7942 (mtm180) REVERT: 5 176 GLN cc_start: 0.6315 (tp40) cc_final: 0.5908 (mt0) REVERT: 5 208 GLU cc_start: 0.7793 (pm20) cc_final: 0.7390 (pm20) REVERT: 6 73 ASP cc_start: 0.7832 (OUTLIER) cc_final: 0.6992 (p0) REVERT: 6 151 ILE cc_start: 0.9357 (OUTLIER) cc_final: 0.9110 (tt) REVERT: 6 159 LYS cc_start: 0.9022 (ttpt) cc_final: 0.8574 (ptmt) REVERT: 6 176 GLN cc_start: 0.7197 (tp-100) cc_final: 0.6730 (mt0) REVERT: 7 73 ASP cc_start: 0.7804 (OUTLIER) cc_final: 0.7263 (p0) REVERT: 7 75 ASP cc_start: 0.8318 (p0) cc_final: 0.7995 (p0) REVERT: 7 143 ILE cc_start: 0.9155 (tp) cc_final: 0.8852 (tt) REVERT: 7 150 VAL cc_start: 0.9250 (OUTLIER) cc_final: 0.8899 (p) REVERT: 7 158 HIS cc_start: 0.8399 (t70) cc_final: 0.8023 (t70) REVERT: 7 176 GLN cc_start: 0.7048 (tp-100) cc_final: 0.6411 (mt0) REVERT: 7 185 TRP cc_start: 0.9014 (m100) cc_final: 0.8618 (m-90) REVERT: 8 46 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8447 (mp) REVERT: 9 176 GLN cc_start: 0.6310 (tp40) cc_final: 0.5901 (mt0) REVERT: 9 208 GLU cc_start: 0.7793 (pm20) cc_final: 0.7388 (pm20) REVERT: a 73 ASP cc_start: 0.7834 (OUTLIER) cc_final: 0.7002 (p0) REVERT: a 151 ILE cc_start: 0.9340 (OUTLIER) cc_final: 0.9067 (tt) REVERT: a 159 LYS cc_start: 0.8994 (ttpt) cc_final: 0.8557 (ptmt) REVERT: a 176 GLN cc_start: 0.7187 (tp-100) cc_final: 0.6726 (mt0) REVERT: b 73 ASP cc_start: 0.7820 (OUTLIER) cc_final: 0.7211 (p0) REVERT: b 75 ASP cc_start: 0.8181 (p0) cc_final: 0.7855 (p0) REVERT: b 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8856 (tt) REVERT: b 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8882 (p) REVERT: b 157 TYR cc_start: 0.8716 (t80) cc_final: 0.8234 (t80) REVERT: b 158 HIS cc_start: 0.8502 (t70) cc_final: 0.7966 (t-170) REVERT: b 176 GLN cc_start: 0.7032 (tp-100) cc_final: 0.6531 (tp-100) REVERT: b 185 TRP cc_start: 0.9018 (m100) cc_final: 0.8618 (m-90) REVERT: c 159 LYS cc_start: 0.9134 (ttpt) cc_final: 0.8555 (tttt) REVERT: d 159 LYS cc_start: 0.9134 (ttpt) cc_final: 0.8555 (tttt) REVERT: e 46 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8431 (mp) REVERT: e 223 ARG cc_start: 0.8268 (ttm170) cc_final: 0.8060 (mtm180) REVERT: f 176 GLN cc_start: 0.6312 (tp40) cc_final: 0.5907 (mt0) REVERT: f 208 GLU cc_start: 0.7795 (pm20) cc_final: 0.7390 (pm20) REVERT: g 73 ASP cc_start: 0.7837 (OUTLIER) cc_final: 0.7031 (p0) REVERT: g 151 ILE cc_start: 0.9361 (OUTLIER) cc_final: 0.9112 (tt) REVERT: g 159 LYS cc_start: 0.9023 (ttpt) cc_final: 0.8580 (ptmt) REVERT: g 176 GLN cc_start: 0.7186 (tp-100) cc_final: 0.6723 (mt0) REVERT: h 73 ASP cc_start: 0.7819 (OUTLIER) cc_final: 0.7210 (p0) REVERT: h 75 ASP cc_start: 0.8182 (p0) cc_final: 0.7855 (p0) REVERT: h 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8856 (tt) REVERT: h 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8880 (p) REVERT: h 157 TYR cc_start: 0.8714 (t80) cc_final: 0.8230 (t80) REVERT: h 158 HIS cc_start: 0.8503 (t70) cc_final: 0.7964 (t-170) REVERT: h 176 GLN cc_start: 0.7030 (tp-100) cc_final: 0.6528 (tp-100) REVERT: h 185 TRP cc_start: 0.9017 (m100) cc_final: 0.8619 (m-90) REVERT: i 46 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8442 (mp) REVERT: j 176 GLN cc_start: 0.6308 (tp40) cc_final: 0.5902 (mt0) REVERT: j 208 GLU cc_start: 0.7796 (pm20) cc_final: 0.7389 (pm20) REVERT: k 73 ASP cc_start: 0.7783 (OUTLIER) cc_final: 0.6797 (p0) REVERT: k 151 ILE cc_start: 0.9338 (OUTLIER) cc_final: 0.9057 (tt) REVERT: k 159 LYS cc_start: 0.9004 (ttpt) cc_final: 0.8559 (ptmt) REVERT: k 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6737 (mt0) REVERT: l 73 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.7205 (p0) REVERT: l 75 ASP cc_start: 0.8184 (p0) cc_final: 0.7859 (p0) REVERT: l 143 ILE cc_start: 0.9146 (tp) cc_final: 0.8850 (tt) REVERT: l 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8893 (p) REVERT: l 157 TYR cc_start: 0.8723 (t80) cc_final: 0.8246 (t80) REVERT: l 158 HIS cc_start: 0.8498 (t70) cc_final: 0.7982 (t-170) REVERT: l 176 GLN cc_start: 0.6957 (tp-100) cc_final: 0.6452 (tp-100) REVERT: l 185 TRP cc_start: 0.9014 (m100) cc_final: 0.8613 (m-90) REVERT: m 159 LYS cc_start: 0.9139 (ttpt) cc_final: 0.8563 (tttt) REVERT: n 176 GLN cc_start: 0.6311 (tp40) cc_final: 0.5901 (mt0) REVERT: n 208 GLU cc_start: 0.7795 (pm20) cc_final: 0.7388 (pm20) REVERT: o 73 ASP cc_start: 0.7835 (OUTLIER) cc_final: 0.7032 (p0) REVERT: o 151 ILE cc_start: 0.9362 (OUTLIER) cc_final: 0.9115 (tt) REVERT: o 159 LYS cc_start: 0.9023 (ttpt) cc_final: 0.8579 (ptmt) REVERT: o 176 GLN cc_start: 0.7185 (tp-100) cc_final: 0.6722 (mt0) REVERT: p 73 ASP cc_start: 0.7819 (OUTLIER) cc_final: 0.7211 (p0) REVERT: p 75 ASP cc_start: 0.8182 (p0) cc_final: 0.7857 (p0) REVERT: p 143 ILE cc_start: 0.9153 (tp) cc_final: 0.8856 (tt) REVERT: p 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8880 (p) REVERT: p 157 TYR cc_start: 0.8714 (t80) cc_final: 0.8235 (t80) REVERT: p 158 HIS cc_start: 0.8502 (t70) cc_final: 0.7974 (t-170) REVERT: p 176 GLN cc_start: 0.7033 (tp-100) cc_final: 0.6532 (tp-100) REVERT: p 185 TRP cc_start: 0.9018 (m100) cc_final: 0.8619 (m-90) REVERT: q 159 LYS cc_start: 0.9133 (ttpt) cc_final: 0.8556 (tttt) REVERT: r 46 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8448 (mp) REVERT: s 73 ASP cc_start: 0.7783 (OUTLIER) cc_final: 0.6797 (p0) REVERT: s 151 ILE cc_start: 0.9358 (OUTLIER) cc_final: 0.9106 (tt) REVERT: s 159 LYS cc_start: 0.9033 (ttpt) cc_final: 0.8582 (ptmt) REVERT: s 176 GLN cc_start: 0.7194 (tp-100) cc_final: 0.6740 (mt0) REVERT: t 73 ASP cc_start: 0.7805 (OUTLIER) cc_final: 0.7256 (p0) REVERT: t 75 ASP cc_start: 0.8316 (p0) cc_final: 0.7995 (p0) REVERT: t 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8852 (tt) REVERT: t 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8884 (p) REVERT: t 157 TYR cc_start: 0.8720 (t80) cc_final: 0.8240 (t80) REVERT: t 158 HIS cc_start: 0.8497 (t70) cc_final: 0.7979 (t-170) REVERT: t 176 GLN cc_start: 0.6957 (tp-100) cc_final: 0.6445 (tp-100) REVERT: t 185 TRP cc_start: 0.9000 (m100) cc_final: 0.8622 (m-90) REVERT: v 159 LYS cc_start: 0.9142 (ttpt) cc_final: 0.8566 (tttt) REVERT: w 46 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8442 (mp) REVERT: x 176 GLN cc_start: 0.6308 (tp40) cc_final: 0.5902 (mt0) REVERT: x 208 GLU cc_start: 0.7796 (pm20) cc_final: 0.7390 (pm20) outliers start: 526 outliers final: 423 residues processed: 1752 average time/residue: 0.8508 time to fit residues: 2554.7120 Evaluate side-chains 1926 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 483 poor density : 1443 time to evaluate : 8.187 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 120 VAL Chi-restraints excluded: chain u residue 129 THR Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain u residue 151 ILE Chi-restraints excluded: chain u residue 174 PHE Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 159 LYS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 ILE Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain C residue 175 PHE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 67 VAL Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 129 THR Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 197 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 159 LYS Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain H residue 212 TYR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 ILE Chi-restraints excluded: chain I residue 109 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 171 ASN Chi-restraints excluded: chain I residue 175 PHE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 ILE Chi-restraints excluded: chain J residue 109 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 171 ASN Chi-restraints excluded: chain J residue 175 PHE Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 67 VAL Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 109 ILE Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 129 THR Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain K residue 197 SER Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 151 ILE Chi-restraints excluded: chain L residue 174 PHE Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 151 ILE Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 159 LYS Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain N residue 212 TYR Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 67 VAL Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 109 ILE Chi-restraints excluded: chain Q residue 120 VAL Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain Q residue 197 SER Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 109 ILE Chi-restraints excluded: chain R residue 120 VAL Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 151 ILE Chi-restraints excluded: chain R residue 174 PHE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 159 LYS Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 109 ILE Chi-restraints excluded: chain T residue 120 VAL Chi-restraints excluded: chain T residue 129 THR Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain T residue 197 SER Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 109 ILE Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 151 ILE Chi-restraints excluded: chain U residue 174 PHE Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 151 ILE Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain W residue 212 TYR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 52 VAL Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 109 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 171 ASN Chi-restraints excluded: chain X residue 175 PHE Chi-restraints excluded: chain X residue 194 ILE Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 120 VAL Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Y residue 151 ILE Chi-restraints excluded: chain Y residue 174 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 129 THR Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 159 LYS Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 0 residue 212 TYR Chi-restraints excluded: chain 1 residue 46 LEU Chi-restraints excluded: chain 1 residue 52 VAL Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 78 ILE Chi-restraints excluded: chain 1 residue 109 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 171 ASN Chi-restraints excluded: chain 1 residue 175 PHE Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 67 VAL Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 109 ILE Chi-restraints excluded: chain 2 residue 120 VAL Chi-restraints excluded: chain 2 residue 129 THR Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 2 residue 197 SER Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 3 residue 212 TYR Chi-restraints excluded: chain 4 residue 46 LEU Chi-restraints excluded: chain 4 residue 52 VAL Chi-restraints excluded: chain 4 residue 71 THR Chi-restraints excluded: chain 4 residue 78 ILE Chi-restraints excluded: chain 4 residue 109 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 175 PHE Chi-restraints excluded: chain 4 residue 194 ILE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 67 VAL Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 109 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 THR Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 5 residue 197 SER Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 109 ILE Chi-restraints excluded: chain 6 residue 120 VAL Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 151 ILE Chi-restraints excluded: chain 6 residue 174 PHE Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 151 ILE Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 159 LYS Chi-restraints excluded: chain 8 residue 46 LEU Chi-restraints excluded: chain 8 residue 52 VAL Chi-restraints excluded: chain 8 residue 71 THR Chi-restraints excluded: chain 8 residue 78 ILE Chi-restraints excluded: chain 8 residue 109 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 171 ASN Chi-restraints excluded: chain 8 residue 175 PHE Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 67 VAL Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 109 ILE Chi-restraints excluded: chain 9 residue 120 VAL Chi-restraints excluded: chain 9 residue 129 THR Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain 9 residue 197 SER Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 120 VAL Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 151 ILE Chi-restraints excluded: chain a residue 174 PHE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 151 ILE Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain c residue 212 TYR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 71 THR Chi-restraints excluded: chain e residue 78 ILE Chi-restraints excluded: chain e residue 109 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 171 ASN Chi-restraints excluded: chain e residue 175 PHE Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 109 ILE Chi-restraints excluded: chain f residue 120 VAL Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain f residue 197 SER Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 120 VAL Chi-restraints excluded: chain g residue 129 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 151 ILE Chi-restraints excluded: chain g residue 174 PHE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 151 ILE Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 46 LEU Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 71 THR Chi-restraints excluded: chain i residue 78 ILE Chi-restraints excluded: chain i residue 109 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 171 ASN Chi-restraints excluded: chain i residue 175 PHE Chi-restraints excluded: chain i residue 194 ILE Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 67 VAL Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 109 ILE Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 129 THR Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain j residue 197 SER Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 120 VAL Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 151 ILE Chi-restraints excluded: chain k residue 174 PHE Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 151 ILE Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 203 MET Chi-restraints excluded: chain m residue 212 TYR Chi-restraints excluded: chain n residue 67 VAL Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 120 VAL Chi-restraints excluded: chain n residue 129 THR Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 197 SER Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 109 ILE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 129 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 151 ILE Chi-restraints excluded: chain o residue 174 PHE Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 151 ILE Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain q residue 212 TYR Chi-restraints excluded: chain r residue 46 LEU Chi-restraints excluded: chain r residue 52 VAL Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 78 ILE Chi-restraints excluded: chain r residue 109 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 171 ASN Chi-restraints excluded: chain r residue 175 PHE Chi-restraints excluded: chain r residue 194 ILE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 120 VAL Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain s residue 151 ILE Chi-restraints excluded: chain s residue 174 PHE Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 151 ILE Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain v residue 212 TYR Chi-restraints excluded: chain w residue 46 LEU Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain w residue 71 THR Chi-restraints excluded: chain w residue 78 ILE Chi-restraints excluded: chain w residue 109 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 171 ASN Chi-restraints excluded: chain w residue 175 PHE Chi-restraints excluded: chain w residue 194 ILE Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 67 VAL Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 109 ILE Chi-restraints excluded: chain x residue 120 VAL Chi-restraints excluded: chain x residue 129 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 197 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 643 optimal weight: 1.9990 chunk 415 optimal weight: 7.9990 chunk 621 optimal weight: 20.0000 chunk 313 optimal weight: 5.9990 chunk 204 optimal weight: 7.9990 chunk 201 optimal weight: 2.9990 chunk 661 optimal weight: 10.0000 chunk 709 optimal weight: 7.9990 chunk 514 optimal weight: 9.9990 chunk 97 optimal weight: 10.0000 chunk 818 optimal weight: 5.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 195 GLN ** D 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 158 HIS ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 195 GLN J 195 GLN ** K 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 195 GLN ** Q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 195 GLN ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 195 GLN ** 2 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 195 GLN ** 5 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 195 GLN ** 9 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 195 GLN ** f 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 158 HIS ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 195 GLN ** j 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 HIS ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 195 GLN ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 195 GLN ** x 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8212 moved from start: 0.3630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.031 97320 Z= 0.197 Angle : 0.624 5.590 132600 Z= 0.326 Chirality : 0.045 0.143 13260 Planarity : 0.005 0.043 17400 Dihedral : 5.741 24.024 12636 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 11.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.39 % Favored : 87.61 % Rotamer: Outliers : 4.97 % Allowed : 20.30 % Favored : 74.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.27 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -2.09 (0.08), residues: 3900 loop : -2.32 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP J 185 HIS 0.004 0.001 HIS i 158 PHE 0.026 0.002 PHE P 174 TYR 0.023 0.002 TYR P 157 ARG 0.005 0.000 ARG d 223 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1995 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 495 poor density : 1500 time to evaluate : 8.589 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7755 (OUTLIER) cc_final: 0.6753 (p0) REVERT: u 159 LYS cc_start: 0.9010 (ttpt) cc_final: 0.8577 (ptmt) REVERT: u 176 GLN cc_start: 0.7208 (tp-100) cc_final: 0.6682 (mt0) REVERT: A 58 LYS cc_start: 0.8747 (tttm) cc_final: 0.8478 (tptm) REVERT: A 73 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7271 (p0) REVERT: A 143 ILE cc_start: 0.9148 (tp) cc_final: 0.8850 (tt) REVERT: A 150 VAL cc_start: 0.9236 (OUTLIER) cc_final: 0.8878 (p) REVERT: A 158 HIS cc_start: 0.8330 (t70) cc_final: 0.7994 (t70) REVERT: A 176 GLN cc_start: 0.7051 (tp-100) cc_final: 0.6446 (mt0) REVERT: A 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8525 (m100) REVERT: B 159 LYS cc_start: 0.9128 (ttpt) cc_final: 0.8575 (tttt) REVERT: C 46 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8411 (mp) REVERT: D 208 GLU cc_start: 0.7637 (pm20) cc_final: 0.7415 (pm20) REVERT: E 208 GLU cc_start: 0.7639 (pm20) cc_final: 0.7412 (pm20) REVERT: F 73 ASP cc_start: 0.7757 (OUTLIER) cc_final: 0.6750 (p0) REVERT: F 151 ILE cc_start: 0.9351 (OUTLIER) cc_final: 0.9088 (tt) REVERT: F 159 LYS cc_start: 0.9009 (ttpt) cc_final: 0.8565 (ptmt) REVERT: F 176 GLN cc_start: 0.7210 (tp-100) cc_final: 0.6791 (mt0) REVERT: G 58 LYS cc_start: 0.8746 (tttm) cc_final: 0.8480 (tptm) REVERT: G 73 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7270 (p0) REVERT: G 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8851 (tt) REVERT: G 150 VAL cc_start: 0.9237 (OUTLIER) cc_final: 0.8879 (p) REVERT: G 158 HIS cc_start: 0.8331 (t70) cc_final: 0.7997 (t70) REVERT: G 176 GLN cc_start: 0.7051 (tp-100) cc_final: 0.6448 (mt0) REVERT: G 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8524 (m100) REVERT: H 159 LYS cc_start: 0.9128 (ttpt) cc_final: 0.8575 (tttt) REVERT: I 46 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8415 (mp) REVERT: J 46 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8424 (mp) REVERT: J 223 ARG cc_start: 0.8308 (ttt180) cc_final: 0.8106 (mtm180) REVERT: K 208 GLU cc_start: 0.7631 (pm20) cc_final: 0.7412 (pm20) REVERT: L 73 ASP cc_start: 0.7814 (OUTLIER) cc_final: 0.7071 (p0) REVERT: L 75 ASP cc_start: 0.8128 (p0) cc_final: 0.7775 (p0) REVERT: L 159 LYS cc_start: 0.9013 (ttpt) cc_final: 0.8580 (ptmt) REVERT: L 176 GLN cc_start: 0.7189 (tp-100) cc_final: 0.6663 (mt0) REVERT: M 58 LYS cc_start: 0.8745 (tttm) cc_final: 0.8484 (tptm) REVERT: M 73 ASP cc_start: 0.7768 (OUTLIER) cc_final: 0.7246 (p0) REVERT: M 75 ASP cc_start: 0.8288 (p0) cc_final: 0.7949 (p0) REVERT: M 143 ILE cc_start: 0.9143 (tp) cc_final: 0.8846 (tt) REVERT: M 150 VAL cc_start: 0.9238 (OUTLIER) cc_final: 0.8883 (p) REVERT: M 158 HIS cc_start: 0.8317 (t70) cc_final: 0.7970 (t70) REVERT: M 176 GLN cc_start: 0.7044 (tp-100) cc_final: 0.6438 (mt0) REVERT: M 185 TRP cc_start: 0.9016 (m100) cc_final: 0.8504 (m100) REVERT: N 159 LYS cc_start: 0.9134 (ttpt) cc_final: 0.8573 (tttt) REVERT: O 159 LYS cc_start: 0.9135 (ttpt) cc_final: 0.8578 (tttt) REVERT: P 46 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8423 (mp) REVERT: P 223 ARG cc_start: 0.8314 (ttt180) cc_final: 0.8104 (mtm180) REVERT: Q 208 GLU cc_start: 0.7630 (pm20) cc_final: 0.7412 (pm20) REVERT: R 73 ASP cc_start: 0.7812 (OUTLIER) cc_final: 0.7075 (p0) REVERT: R 75 ASP cc_start: 0.8122 (p0) cc_final: 0.7766 (p0) REVERT: R 151 ILE cc_start: 0.9378 (OUTLIER) cc_final: 0.9109 (tt) REVERT: R 159 LYS cc_start: 0.9039 (ttpt) cc_final: 0.8588 (ptmt) REVERT: R 176 GLN cc_start: 0.7186 (tp-100) cc_final: 0.6663 (mt0) REVERT: S 58 LYS cc_start: 0.8746 (tttm) cc_final: 0.8482 (tptm) REVERT: S 73 ASP cc_start: 0.7763 (OUTLIER) cc_final: 0.7253 (p0) REVERT: S 75 ASP cc_start: 0.8289 (p0) cc_final: 0.7939 (p0) REVERT: S 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8846 (tt) REVERT: S 150 VAL cc_start: 0.9238 (OUTLIER) cc_final: 0.8884 (p) REVERT: S 158 HIS cc_start: 0.8316 (t70) cc_final: 0.7968 (t70) REVERT: S 176 GLN cc_start: 0.7042 (tp-100) cc_final: 0.6430 (mt0) REVERT: T 208 GLU cc_start: 0.7634 (pm20) cc_final: 0.7412 (pm20) REVERT: U 73 ASP cc_start: 0.7810 (OUTLIER) cc_final: 0.6952 (p0) REVERT: U 151 ILE cc_start: 0.9377 (OUTLIER) cc_final: 0.9107 (tt) REVERT: U 159 LYS cc_start: 0.9050 (ttpt) cc_final: 0.8599 (ptmt) REVERT: U 176 GLN cc_start: 0.7196 (tp-100) cc_final: 0.6776 (mt0) REVERT: V 73 ASP cc_start: 0.7859 (OUTLIER) cc_final: 0.7258 (p0) REVERT: V 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8849 (tt) REVERT: V 150 VAL cc_start: 0.9233 (OUTLIER) cc_final: 0.8862 (p) REVERT: V 157 TYR cc_start: 0.8705 (t80) cc_final: 0.8229 (t80) REVERT: V 158 HIS cc_start: 0.8447 (t70) cc_final: 0.7952 (t-170) REVERT: V 176 GLN cc_start: 0.7152 (tp-100) cc_final: 0.6507 (mt0) REVERT: V 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8522 (m100) REVERT: W 159 LYS cc_start: 0.9134 (ttpt) cc_final: 0.8579 (tttt) REVERT: X 46 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8408 (mp) REVERT: Y 73 ASP cc_start: 0.7815 (OUTLIER) cc_final: 0.7081 (p0) REVERT: Y 75 ASP cc_start: 0.8129 (p0) cc_final: 0.7778 (p0) REVERT: Y 159 LYS cc_start: 0.9012 (ttpt) cc_final: 0.8581 (ptmt) REVERT: Y 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6671 (mt0) REVERT: Z 58 LYS cc_start: 0.8748 (tttm) cc_final: 0.8483 (tptm) REVERT: Z 73 ASP cc_start: 0.7764 (OUTLIER) cc_final: 0.7255 (p0) REVERT: Z 75 ASP cc_start: 0.8288 (p0) cc_final: 0.7941 (p0) REVERT: Z 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8848 (tt) REVERT: Z 150 VAL cc_start: 0.9233 (OUTLIER) cc_final: 0.8876 (p) REVERT: Z 158 HIS cc_start: 0.8314 (t70) cc_final: 0.7965 (t70) REVERT: Z 176 GLN cc_start: 0.7043 (tp-100) cc_final: 0.6433 (mt0) REVERT: 0 159 LYS cc_start: 0.9135 (ttpt) cc_final: 0.8577 (tttt) REVERT: 1 46 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8423 (mp) REVERT: 1 223 ARG cc_start: 0.8307 (ttt180) cc_final: 0.8106 (mtm180) REVERT: 2 208 GLU cc_start: 0.7631 (pm20) cc_final: 0.7413 (pm20) REVERT: 3 159 LYS cc_start: 0.9129 (ttpt) cc_final: 0.8578 (tttt) REVERT: 4 46 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8399 (mp) REVERT: 5 208 GLU cc_start: 0.7638 (pm20) cc_final: 0.7412 (pm20) REVERT: 6 73 ASP cc_start: 0.7752 (OUTLIER) cc_final: 0.6793 (p0) REVERT: 6 151 ILE cc_start: 0.9374 (OUTLIER) cc_final: 0.9132 (tt) REVERT: 6 159 LYS cc_start: 0.9038 (ttpt) cc_final: 0.8586 (ptmt) REVERT: 6 176 GLN cc_start: 0.7200 (tp-100) cc_final: 0.6783 (mt0) REVERT: 7 58 LYS cc_start: 0.8746 (tttm) cc_final: 0.8477 (tptm) REVERT: 7 73 ASP cc_start: 0.7758 (OUTLIER) cc_final: 0.7248 (p0) REVERT: 7 75 ASP cc_start: 0.8291 (p0) cc_final: 0.7940 (p0) REVERT: 7 143 ILE cc_start: 0.9148 (tp) cc_final: 0.8849 (tt) REVERT: 7 150 VAL cc_start: 0.9237 (OUTLIER) cc_final: 0.8880 (p) REVERT: 7 158 HIS cc_start: 0.8330 (t70) cc_final: 0.7992 (t70) REVERT: 7 176 GLN cc_start: 0.7029 (tp-100) cc_final: 0.6404 (mt0) REVERT: 8 46 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8422 (mp) REVERT: 9 208 GLU cc_start: 0.7642 (pm20) cc_final: 0.7413 (pm20) REVERT: a 73 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.6805 (p0) REVERT: a 159 LYS cc_start: 0.9013 (ttpt) cc_final: 0.8585 (ptmt) REVERT: a 176 GLN cc_start: 0.7191 (tp-100) cc_final: 0.6663 (mt0) REVERT: b 73 ASP cc_start: 0.7864 (OUTLIER) cc_final: 0.7276 (p0) REVERT: b 143 ILE cc_start: 0.9146 (tp) cc_final: 0.8851 (tt) REVERT: b 150 VAL cc_start: 0.9230 (OUTLIER) cc_final: 0.8856 (p) REVERT: b 157 TYR cc_start: 0.8702 (t80) cc_final: 0.8231 (t80) REVERT: b 158 HIS cc_start: 0.8447 (t70) cc_final: 0.7951 (t-170) REVERT: b 176 GLN cc_start: 0.7148 (tp-100) cc_final: 0.6505 (mt0) REVERT: b 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8521 (m100) REVERT: c 159 LYS cc_start: 0.9128 (ttpt) cc_final: 0.8567 (tttt) REVERT: d 159 LYS cc_start: 0.9127 (ttpt) cc_final: 0.8567 (tttt) REVERT: e 46 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8404 (mp) REVERT: f 208 GLU cc_start: 0.7643 (pm20) cc_final: 0.7412 (pm20) REVERT: g 73 ASP cc_start: 0.7759 (OUTLIER) cc_final: 0.6758 (p0) REVERT: g 151 ILE cc_start: 0.9355 (OUTLIER) cc_final: 0.9090 (tt) REVERT: g 159 LYS cc_start: 0.9011 (ttpt) cc_final: 0.8575 (ptmt) REVERT: g 176 GLN cc_start: 0.7201 (tp-100) cc_final: 0.6782 (mt0) REVERT: h 73 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7277 (p0) REVERT: h 143 ILE cc_start: 0.9146 (tp) cc_final: 0.8852 (tt) REVERT: h 150 VAL cc_start: 0.9231 (OUTLIER) cc_final: 0.8854 (p) REVERT: h 157 TYR cc_start: 0.8701 (t80) cc_final: 0.8225 (t80) REVERT: h 158 HIS cc_start: 0.8447 (t70) cc_final: 0.7950 (t-170) REVERT: h 176 GLN cc_start: 0.7149 (tp-100) cc_final: 0.6507 (mt0) REVERT: h 185 TRP cc_start: 0.8998 (m100) cc_final: 0.8523 (m100) REVERT: i 46 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8410 (mp) REVERT: j 208 GLU cc_start: 0.7635 (pm20) cc_final: 0.7416 (pm20) REVERT: k 73 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.6953 (p0) REVERT: k 159 LYS cc_start: 0.9024 (ttpt) cc_final: 0.8588 (ptmt) REVERT: k 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6666 (mt0) REVERT: l 73 ASP cc_start: 0.7861 (OUTLIER) cc_final: 0.7259 (p0) REVERT: l 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8846 (tt) REVERT: l 150 VAL cc_start: 0.9232 (OUTLIER) cc_final: 0.8863 (p) REVERT: l 157 TYR cc_start: 0.8707 (t80) cc_final: 0.8232 (t80) REVERT: l 158 HIS cc_start: 0.8449 (t70) cc_final: 0.7953 (t-170) REVERT: l 176 GLN cc_start: 0.7153 (tp-100) cc_final: 0.6509 (mt0) REVERT: l 185 TRP cc_start: 0.8997 (m100) cc_final: 0.8522 (m100) REVERT: m 159 LYS cc_start: 0.9136 (ttpt) cc_final: 0.8579 (tttt) REVERT: n 208 GLU cc_start: 0.7642 (pm20) cc_final: 0.7412 (pm20) REVERT: o 73 ASP cc_start: 0.7759 (OUTLIER) cc_final: 0.6763 (p0) REVERT: o 151 ILE cc_start: 0.9355 (OUTLIER) cc_final: 0.9068 (tt) REVERT: o 159 LYS cc_start: 0.9012 (ttpt) cc_final: 0.8575 (ptmt) REVERT: o 176 GLN cc_start: 0.7200 (tp-100) cc_final: 0.6668 (mt0) REVERT: p 73 ASP cc_start: 0.7862 (OUTLIER) cc_final: 0.7275 (p0) REVERT: p 143 ILE cc_start: 0.9146 (tp) cc_final: 0.8851 (tt) REVERT: p 150 VAL cc_start: 0.9231 (OUTLIER) cc_final: 0.8856 (p) REVERT: p 157 TYR cc_start: 0.8702 (t80) cc_final: 0.8225 (t80) REVERT: p 158 HIS cc_start: 0.8453 (t70) cc_final: 0.7947 (t-170) REVERT: p 176 GLN cc_start: 0.7149 (tp-100) cc_final: 0.6507 (mt0) REVERT: p 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8524 (m100) REVERT: q 159 LYS cc_start: 0.9127 (ttpt) cc_final: 0.8567 (tttt) REVERT: r 46 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8423 (mp) REVERT: s 73 ASP cc_start: 0.7809 (OUTLIER) cc_final: 0.6958 (p0) REVERT: s 151 ILE cc_start: 0.9377 (OUTLIER) cc_final: 0.9109 (tt) REVERT: s 159 LYS cc_start: 0.9051 (ttpt) cc_final: 0.8600 (ptmt) REVERT: s 176 GLN cc_start: 0.7196 (tp-100) cc_final: 0.6669 (mt0) REVERT: t 73 ASP cc_start: 0.7761 (OUTLIER) cc_final: 0.7253 (p0) REVERT: t 75 ASP cc_start: 0.8288 (p0) cc_final: 0.7937 (p0) REVERT: t 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8848 (tt) REVERT: t 150 VAL cc_start: 0.9232 (OUTLIER) cc_final: 0.8862 (p) REVERT: t 157 TYR cc_start: 0.8705 (t80) cc_final: 0.8227 (t80) REVERT: t 158 HIS cc_start: 0.8447 (t70) cc_final: 0.7949 (t-170) REVERT: t 176 GLN cc_start: 0.7153 (tp-100) cc_final: 0.6500 (mt0) REVERT: v 159 LYS cc_start: 0.9135 (ttpt) cc_final: 0.8581 (tttt) REVERT: w 46 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8406 (mp) REVERT: x 208 GLU cc_start: 0.7635 (pm20) cc_final: 0.7418 (pm20) outliers start: 495 outliers final: 419 residues processed: 1720 average time/residue: 0.9011 time to fit residues: 2663.2923 Evaluate side-chains 1911 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 1437 time to evaluate : 8.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 78 ILE Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 120 VAL Chi-restraints excluded: chain u residue 129 THR Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain u residue 174 PHE Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 78 ILE Chi-restraints excluded: chain A residue 109 ILE Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 159 LYS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 203 MET Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 129 THR Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 175 PHE Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 67 VAL Chi-restraints excluded: chain D residue 78 ILE Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain D residue 197 SER Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 129 THR Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 197 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 129 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 174 PHE Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 78 ILE Chi-restraints excluded: chain G residue 109 ILE Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 159 LYS Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 203 MET Chi-restraints excluded: chain H residue 212 TYR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 LYS Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 109 ILE Chi-restraints excluded: chain I residue 129 THR Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 175 PHE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 52 VAL Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 109 ILE Chi-restraints excluded: chain J residue 129 THR Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 175 PHE Chi-restraints excluded: chain J residue 194 ILE Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 67 VAL Chi-restraints excluded: chain K residue 78 ILE Chi-restraints excluded: chain K residue 109 ILE Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 129 THR Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain K residue 197 SER Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 78 ILE Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 174 PHE Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 151 ILE Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 159 LYS Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 203 MET Chi-restraints excluded: chain N residue 212 TYR Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 203 MET Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 52 VAL Chi-restraints excluded: chain P residue 58 LYS Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 194 ILE Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 67 VAL Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 109 ILE Chi-restraints excluded: chain Q residue 120 VAL Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain Q residue 197 SER Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 109 ILE Chi-restraints excluded: chain R residue 120 VAL Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 151 ILE Chi-restraints excluded: chain R residue 174 PHE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 109 ILE Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 159 LYS Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 109 ILE Chi-restraints excluded: chain T residue 120 VAL Chi-restraints excluded: chain T residue 129 THR Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain T residue 197 SER Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 109 ILE Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 151 ILE Chi-restraints excluded: chain U residue 174 PHE Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 78 ILE Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 151 ILE Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 203 MET Chi-restraints excluded: chain W residue 212 TYR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 52 VAL Chi-restraints excluded: chain X residue 58 LYS Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 109 ILE Chi-restraints excluded: chain X residue 129 THR Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 175 PHE Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 78 ILE Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 120 VAL Chi-restraints excluded: chain Y residue 129 THR Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Y residue 174 PHE Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 78 ILE Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 129 THR Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 159 LYS Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 203 MET Chi-restraints excluded: chain 0 residue 212 TYR Chi-restraints excluded: chain 1 residue 46 LEU Chi-restraints excluded: chain 1 residue 52 VAL Chi-restraints excluded: chain 1 residue 58 LYS Chi-restraints excluded: chain 1 residue 71 THR Chi-restraints excluded: chain 1 residue 109 ILE Chi-restraints excluded: chain 1 residue 129 THR Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 175 PHE Chi-restraints excluded: chain 1 residue 194 ILE Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 67 VAL Chi-restraints excluded: chain 2 residue 78 ILE Chi-restraints excluded: chain 2 residue 109 ILE Chi-restraints excluded: chain 2 residue 120 VAL Chi-restraints excluded: chain 2 residue 129 THR Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 2 residue 197 SER Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 203 MET Chi-restraints excluded: chain 3 residue 212 TYR Chi-restraints excluded: chain 4 residue 46 LEU Chi-restraints excluded: chain 4 residue 52 VAL Chi-restraints excluded: chain 4 residue 58 LYS Chi-restraints excluded: chain 4 residue 71 THR Chi-restraints excluded: chain 4 residue 109 ILE Chi-restraints excluded: chain 4 residue 129 THR Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 175 PHE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 67 VAL Chi-restraints excluded: chain 5 residue 78 ILE Chi-restraints excluded: chain 5 residue 109 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 THR Chi-restraints excluded: chain 5 residue 138 ILE Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 5 residue 197 SER Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 78 ILE Chi-restraints excluded: chain 6 residue 109 ILE Chi-restraints excluded: chain 6 residue 120 VAL Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 151 ILE Chi-restraints excluded: chain 6 residue 174 PHE Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 78 ILE Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 151 ILE Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 159 LYS Chi-restraints excluded: chain 8 residue 46 LEU Chi-restraints excluded: chain 8 residue 52 VAL Chi-restraints excluded: chain 8 residue 58 LYS Chi-restraints excluded: chain 8 residue 71 THR Chi-restraints excluded: chain 8 residue 109 ILE Chi-restraints excluded: chain 8 residue 129 THR Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 175 PHE Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 67 VAL Chi-restraints excluded: chain 9 residue 78 ILE Chi-restraints excluded: chain 9 residue 109 ILE Chi-restraints excluded: chain 9 residue 120 VAL Chi-restraints excluded: chain 9 residue 129 THR Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain 9 residue 197 SER Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 78 ILE Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 120 VAL Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 174 PHE Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 151 ILE Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 203 MET Chi-restraints excluded: chain c residue 212 TYR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 203 MET Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain e residue 52 VAL Chi-restraints excluded: chain e residue 58 LYS Chi-restraints excluded: chain e residue 71 THR Chi-restraints excluded: chain e residue 109 ILE Chi-restraints excluded: chain e residue 129 THR Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 175 PHE Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 78 ILE Chi-restraints excluded: chain f residue 109 ILE Chi-restraints excluded: chain f residue 120 VAL Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain f residue 197 SER Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 78 ILE Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 120 VAL Chi-restraints excluded: chain g residue 129 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 151 ILE Chi-restraints excluded: chain g residue 174 PHE Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 78 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 151 ILE Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 46 LEU Chi-restraints excluded: chain i residue 52 VAL Chi-restraints excluded: chain i residue 58 LYS Chi-restraints excluded: chain i residue 71 THR Chi-restraints excluded: chain i residue 109 ILE Chi-restraints excluded: chain i residue 129 THR Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 175 PHE Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 67 VAL Chi-restraints excluded: chain j residue 78 ILE Chi-restraints excluded: chain j residue 109 ILE Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 129 THR Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain j residue 197 SER Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 78 ILE Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 120 VAL Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 174 PHE Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 109 ILE Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 151 ILE Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 203 MET Chi-restraints excluded: chain m residue 212 TYR Chi-restraints excluded: chain n residue 67 VAL Chi-restraints excluded: chain n residue 78 ILE Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 120 VAL Chi-restraints excluded: chain n residue 129 THR Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 197 SER Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 78 ILE Chi-restraints excluded: chain o residue 109 ILE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 129 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 151 ILE Chi-restraints excluded: chain o residue 174 PHE Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 78 ILE Chi-restraints excluded: chain p residue 109 ILE Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 151 ILE Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 203 MET Chi-restraints excluded: chain q residue 212 TYR Chi-restraints excluded: chain r residue 46 LEU Chi-restraints excluded: chain r residue 52 VAL Chi-restraints excluded: chain r residue 58 LYS Chi-restraints excluded: chain r residue 71 THR Chi-restraints excluded: chain r residue 109 ILE Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 175 PHE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 78 ILE Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 120 VAL Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain s residue 151 ILE Chi-restraints excluded: chain s residue 174 PHE Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 78 ILE Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 151 ILE Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 203 MET Chi-restraints excluded: chain v residue 212 TYR Chi-restraints excluded: chain w residue 46 LEU Chi-restraints excluded: chain w residue 52 VAL Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 71 THR Chi-restraints excluded: chain w residue 109 ILE Chi-restraints excluded: chain w residue 129 THR Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 175 PHE Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 67 VAL Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain x residue 109 ILE Chi-restraints excluded: chain x residue 120 VAL Chi-restraints excluded: chain x residue 129 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 197 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 946 optimal weight: 8.9990 chunk 997 optimal weight: 6.9990 chunk 909 optimal weight: 0.0030 chunk 970 optimal weight: 10.0000 chunk 996 optimal weight: 5.9990 chunk 583 optimal weight: 0.0010 chunk 422 optimal weight: 0.1980 chunk 761 optimal weight: 4.9990 chunk 297 optimal weight: 9.9990 chunk 876 optimal weight: 6.9990 chunk 917 optimal weight: 8.9990 overall best weight: 2.2400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 69 HIS ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 69 HIS A 204 GLN ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 HIS D 204 GLN E 204 GLN F 69 HIS ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 69 HIS G 204 GLN ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 204 GLN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 69 HIS M 204 GLN ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 204 GLN R 158 HIS ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 69 HIS S 204 GLN T 204 GLN U 158 HIS ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 69 HIS V 204 GLN ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 69 HIS ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 69 HIS Z 204 GLN ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 204 GLN ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 69 HIS 5 204 GLN 6 158 HIS ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 69 HIS 7 204 GLN 9 69 HIS 9 204 GLN ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 69 HIS b 204 GLN ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 204 GLN g 69 HIS ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 69 HIS h 204 GLN j 69 HIS j 204 GLN ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 69 HIS l 204 GLN ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 204 GLN o 69 HIS ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 69 HIS p 204 GLN ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 158 HIS ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 HIS t 204 GLN ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 204 GLN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.3786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 97320 Z= 0.124 Angle : 0.590 8.761 132600 Z= 0.308 Chirality : 0.044 0.145 13260 Planarity : 0.005 0.043 17400 Dihedral : 5.383 25.166 12636 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 10.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 11.43 % Favored : 88.57 % Rotamer: Outliers : 3.63 % Allowed : 22.19 % Favored : 74.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.17 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -2.00 (0.08), residues: 3900 loop : -2.26 (0.07), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP 4 185 HIS 0.003 0.001 HIS E 158 PHE 0.026 0.001 PHE U 174 TYR 0.022 0.001 TYR I 157 ARG 0.014 0.000 ARG 4 223 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2034 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1672 time to evaluate : 8.449 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7511 (OUTLIER) cc_final: 0.6514 (p0) REVERT: u 159 LYS cc_start: 0.8986 (ttpt) cc_final: 0.8461 (ptmt) REVERT: u 176 GLN cc_start: 0.7193 (tp-100) cc_final: 0.6756 (mt0) REVERT: u 189 LYS cc_start: 0.8787 (mtmm) cc_final: 0.8361 (mptt) REVERT: A 73 ASP cc_start: 0.7755 (OUTLIER) cc_final: 0.6474 (p0) REVERT: A 92 LYS cc_start: 0.7712 (mtmt) cc_final: 0.7482 (mtmm) REVERT: A 143 ILE cc_start: 0.9148 (tp) cc_final: 0.8818 (tt) REVERT: A 150 VAL cc_start: 0.9248 (OUTLIER) cc_final: 0.8993 (p) REVERT: A 176 GLN cc_start: 0.7199 (tp-100) cc_final: 0.6429 (mt0) REVERT: A 189 LYS cc_start: 0.8786 (mtmm) cc_final: 0.8440 (mtmm) REVERT: B 159 LYS cc_start: 0.9018 (ttpt) cc_final: 0.8494 (tttt) REVERT: C 46 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8296 (mp) REVERT: C 134 GLU cc_start: 0.7843 (tp30) cc_final: 0.7549 (tp30) REVERT: D 185 TRP cc_start: 0.8956 (m100) cc_final: 0.8508 (m100) REVERT: D 208 GLU cc_start: 0.7589 (pm20) cc_final: 0.7248 (pm20) REVERT: D 223 ARG cc_start: 0.8610 (ttt180) cc_final: 0.8310 (mtp-110) REVERT: E 185 TRP cc_start: 0.8958 (m100) cc_final: 0.8513 (m100) REVERT: E 208 GLU cc_start: 0.7590 (pm20) cc_final: 0.7249 (pm20) REVERT: E 223 ARG cc_start: 0.8611 (ttt180) cc_final: 0.8312 (mtp-110) REVERT: F 73 ASP cc_start: 0.7512 (OUTLIER) cc_final: 0.6507 (p0) REVERT: F 159 LYS cc_start: 0.8981 (ttpt) cc_final: 0.8471 (ptmt) REVERT: F 176 GLN cc_start: 0.7194 (tp-100) cc_final: 0.6753 (mt0) REVERT: F 189 LYS cc_start: 0.8788 (mtmm) cc_final: 0.8361 (mptt) REVERT: F 203 MET cc_start: 0.8434 (mtm) cc_final: 0.8234 (ptm) REVERT: G 73 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.6479 (p0) REVERT: G 92 LYS cc_start: 0.7711 (mtmt) cc_final: 0.7484 (mtmm) REVERT: G 143 ILE cc_start: 0.9149 (tp) cc_final: 0.8818 (tt) REVERT: G 150 VAL cc_start: 0.9248 (OUTLIER) cc_final: 0.8994 (p) REVERT: G 176 GLN cc_start: 0.7199 (tp-100) cc_final: 0.6426 (mt0) REVERT: G 189 LYS cc_start: 0.8785 (mtmm) cc_final: 0.8438 (mtmm) REVERT: H 159 LYS cc_start: 0.9018 (ttpt) cc_final: 0.8495 (tttt) REVERT: I 46 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8296 (mp) REVERT: I 134 GLU cc_start: 0.7845 (tp30) cc_final: 0.7550 (tp30) REVERT: J 46 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8302 (mp) REVERT: J 134 GLU cc_start: 0.7847 (tp30) cc_final: 0.7547 (tp30) REVERT: J 192 GLN cc_start: 0.8314 (pm20) cc_final: 0.8111 (pm20) REVERT: K 185 TRP cc_start: 0.8956 (m100) cc_final: 0.8509 (m100) REVERT: K 208 GLU cc_start: 0.7589 (pm20) cc_final: 0.7252 (pm20) REVERT: K 223 ARG cc_start: 0.8613 (ttt180) cc_final: 0.8313 (mtp-110) REVERT: L 73 ASP cc_start: 0.7550 (OUTLIER) cc_final: 0.6752 (p0) REVERT: L 75 ASP cc_start: 0.8114 (p0) cc_final: 0.7668 (p0) REVERT: L 159 LYS cc_start: 0.8983 (ttpt) cc_final: 0.8468 (ptmt) REVERT: L 176 GLN cc_start: 0.7182 (tp-100) cc_final: 0.6764 (mt0) REVERT: L 189 LYS cc_start: 0.8794 (mtmm) cc_final: 0.8384 (mptt) REVERT: M 73 ASP cc_start: 0.7776 (OUTLIER) cc_final: 0.6686 (p0) REVERT: M 92 LYS cc_start: 0.7709 (mtmt) cc_final: 0.7476 (mtmm) REVERT: M 143 ILE cc_start: 0.9141 (tp) cc_final: 0.8817 (tt) REVERT: M 150 VAL cc_start: 0.9249 (OUTLIER) cc_final: 0.8985 (p) REVERT: M 176 GLN cc_start: 0.7196 (tp-100) cc_final: 0.6438 (mt0) REVERT: M 189 LYS cc_start: 0.8773 (mtmm) cc_final: 0.8432 (mtmm) REVERT: N 159 LYS cc_start: 0.9025 (ttpt) cc_final: 0.8496 (tttt) REVERT: O 159 LYS cc_start: 0.9024 (ttpt) cc_final: 0.8497 (tttt) REVERT: P 46 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8300 (mp) REVERT: P 134 GLU cc_start: 0.7848 (tp30) cc_final: 0.7542 (tp30) REVERT: P 192 GLN cc_start: 0.8313 (pm20) cc_final: 0.8106 (pm20) REVERT: Q 185 TRP cc_start: 0.8956 (m100) cc_final: 0.8509 (m100) REVERT: Q 208 GLU cc_start: 0.7589 (pm20) cc_final: 0.7250 (pm20) REVERT: Q 223 ARG cc_start: 0.8613 (ttt180) cc_final: 0.8313 (mtp-110) REVERT: R 73 ASP cc_start: 0.7560 (OUTLIER) cc_final: 0.6766 (p0) REVERT: R 75 ASP cc_start: 0.8108 (p0) cc_final: 0.7665 (p0) REVERT: R 159 LYS cc_start: 0.9035 (ttpt) cc_final: 0.8617 (ptmt) REVERT: R 176 GLN cc_start: 0.7183 (tp-100) cc_final: 0.6762 (mt0) REVERT: R 189 LYS cc_start: 0.8796 (mtmm) cc_final: 0.8386 (mptt) REVERT: S 73 ASP cc_start: 0.7734 (OUTLIER) cc_final: 0.6631 (p0) REVERT: S 92 LYS cc_start: 0.7703 (mtmt) cc_final: 0.7475 (mtmm) REVERT: S 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8821 (tt) REVERT: S 150 VAL cc_start: 0.9249 (OUTLIER) cc_final: 0.8984 (p) REVERT: S 176 GLN cc_start: 0.7193 (tp-100) cc_final: 0.6422 (mt0) REVERT: S 189 LYS cc_start: 0.8775 (mtmm) cc_final: 0.8431 (mtmm) REVERT: T 185 TRP cc_start: 0.8965 (m100) cc_final: 0.8528 (m100) REVERT: T 208 GLU cc_start: 0.7582 (pm20) cc_final: 0.7249 (pm20) REVERT: T 223 ARG cc_start: 0.8612 (ttt180) cc_final: 0.8316 (mtp-110) REVERT: U 73 ASP cc_start: 0.7521 (OUTLIER) cc_final: 0.6723 (p0) REVERT: U 75 ASP cc_start: 0.8084 (p0) cc_final: 0.7635 (p0) REVERT: U 159 LYS cc_start: 0.9046 (ttpt) cc_final: 0.8620 (ptmt) REVERT: U 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6763 (mt0) REVERT: U 189 LYS cc_start: 0.8785 (mtmm) cc_final: 0.8376 (mptt) REVERT: V 73 ASP cc_start: 0.7747 (OUTLIER) cc_final: 0.6479 (p0) REVERT: V 92 LYS cc_start: 0.7705 (mtmt) cc_final: 0.7480 (mtmm) REVERT: V 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8823 (tt) REVERT: V 150 VAL cc_start: 0.9245 (OUTLIER) cc_final: 0.8970 (p) REVERT: V 158 HIS cc_start: 0.8315 (t70) cc_final: 0.7877 (t-170) REVERT: V 176 GLN cc_start: 0.7041 (tp-100) cc_final: 0.6473 (mt0) REVERT: V 189 LYS cc_start: 0.8779 (mtmm) cc_final: 0.8440 (mtmm) REVERT: W 159 LYS cc_start: 0.9028 (ttpt) cc_final: 0.8504 (tttt) REVERT: X 46 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8297 (mp) REVERT: X 134 GLU cc_start: 0.7845 (tp30) cc_final: 0.7549 (tp30) REVERT: Y 73 ASP cc_start: 0.7511 (OUTLIER) cc_final: 0.6685 (p0) REVERT: Y 75 ASP cc_start: 0.8110 (p0) cc_final: 0.7668 (p0) REVERT: Y 159 LYS cc_start: 0.8980 (ttpt) cc_final: 0.8461 (ptmt) REVERT: Y 176 GLN cc_start: 0.7178 (tp-100) cc_final: 0.6749 (mt0) REVERT: Y 189 LYS cc_start: 0.8798 (mtmm) cc_final: 0.8393 (mptt) REVERT: Z 73 ASP cc_start: 0.7733 (OUTLIER) cc_final: 0.6629 (p0) REVERT: Z 92 LYS cc_start: 0.7705 (mtmt) cc_final: 0.7476 (mtmm) REVERT: Z 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8819 (tt) REVERT: Z 150 VAL cc_start: 0.9241 (OUTLIER) cc_final: 0.8974 (p) REVERT: Z 176 GLN cc_start: 0.7195 (tp-100) cc_final: 0.6426 (mt0) REVERT: Z 189 LYS cc_start: 0.8775 (mtmm) cc_final: 0.8433 (mtmm) REVERT: 0 159 LYS cc_start: 0.9023 (ttpt) cc_final: 0.8496 (tttt) REVERT: 1 46 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8301 (mp) REVERT: 1 134 GLU cc_start: 0.7845 (tp30) cc_final: 0.7548 (tp30) REVERT: 1 192 GLN cc_start: 0.8314 (pm20) cc_final: 0.8112 (pm20) REVERT: 2 185 TRP cc_start: 0.8956 (m100) cc_final: 0.8502 (m100) REVERT: 2 208 GLU cc_start: 0.7590 (pm20) cc_final: 0.7253 (pm20) REVERT: 2 223 ARG cc_start: 0.8613 (ttt180) cc_final: 0.8310 (mtp-110) REVERT: 3 159 LYS cc_start: 0.9018 (ttpt) cc_final: 0.8493 (tttt) REVERT: 4 46 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8309 (mp) REVERT: 4 134 GLU cc_start: 0.7847 (tp30) cc_final: 0.7547 (tp30) REVERT: 5 185 TRP cc_start: 0.8957 (m100) cc_final: 0.8513 (m100) REVERT: 5 208 GLU cc_start: 0.7589 (pm20) cc_final: 0.7246 (pm20) REVERT: 5 223 ARG cc_start: 0.8612 (ttt180) cc_final: 0.8312 (mtp-110) REVERT: 6 73 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.6522 (p0) REVERT: 6 159 LYS cc_start: 0.9034 (ttpt) cc_final: 0.8609 (ptmt) REVERT: 6 176 GLN cc_start: 0.7196 (tp-100) cc_final: 0.6764 (mt0) REVERT: 6 189 LYS cc_start: 0.8785 (mtmm) cc_final: 0.8361 (mptt) REVERT: 6 203 MET cc_start: 0.8457 (mtm) cc_final: 0.8255 (ptm) REVERT: 7 73 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.6693 (p0) REVERT: 7 92 LYS cc_start: 0.7708 (mtmt) cc_final: 0.7474 (mtmm) REVERT: 7 143 ILE cc_start: 0.9147 (tp) cc_final: 0.8819 (tt) REVERT: 7 150 VAL cc_start: 0.9259 (OUTLIER) cc_final: 0.8994 (p) REVERT: 7 176 GLN cc_start: 0.7186 (tp-100) cc_final: 0.6413 (mt0) REVERT: 7 189 LYS cc_start: 0.8778 (mtmm) cc_final: 0.8438 (mtmm) REVERT: 8 46 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8302 (mp) REVERT: 8 134 GLU cc_start: 0.7841 (tp30) cc_final: 0.7549 (tp30) REVERT: 9 185 TRP cc_start: 0.8967 (m100) cc_final: 0.8596 (m100) REVERT: 9 208 GLU cc_start: 0.7595 (pm20) cc_final: 0.7248 (pm20) REVERT: 9 223 ARG cc_start: 0.8612 (ttt180) cc_final: 0.8358 (mtp-110) REVERT: a 73 ASP cc_start: 0.7527 (OUTLIER) cc_final: 0.6534 (p0) REVERT: a 159 LYS cc_start: 0.8981 (ttpt) cc_final: 0.8473 (ptmt) REVERT: a 176 GLN cc_start: 0.7180 (tp-100) cc_final: 0.6764 (mt0) REVERT: a 189 LYS cc_start: 0.8797 (mtmm) cc_final: 0.8362 (mptt) REVERT: b 73 ASP cc_start: 0.7758 (OUTLIER) cc_final: 0.6465 (p0) REVERT: b 92 LYS cc_start: 0.7709 (mtmt) cc_final: 0.7476 (mtmm) REVERT: b 143 ILE cc_start: 0.9145 (tp) cc_final: 0.8824 (tt) REVERT: b 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8970 (p) REVERT: b 158 HIS cc_start: 0.8323 (t70) cc_final: 0.7864 (t-170) REVERT: b 176 GLN cc_start: 0.7036 (tp-100) cc_final: 0.6474 (mt0) REVERT: b 189 LYS cc_start: 0.8779 (mtmm) cc_final: 0.8444 (mtmm) REVERT: c 159 LYS cc_start: 0.9017 (ttpt) cc_final: 0.8491 (tttt) REVERT: d 159 LYS cc_start: 0.9015 (ttpt) cc_final: 0.8490 (tttt) REVERT: e 46 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8317 (mp) REVERT: e 134 GLU cc_start: 0.7845 (tp30) cc_final: 0.7548 (tp30) REVERT: f 185 TRP cc_start: 0.8968 (m100) cc_final: 0.8598 (m100) REVERT: f 208 GLU cc_start: 0.7594 (pm20) cc_final: 0.7248 (pm20) REVERT: f 223 ARG cc_start: 0.8612 (ttt180) cc_final: 0.8358 (mtp-110) REVERT: g 73 ASP cc_start: 0.7515 (OUTLIER) cc_final: 0.6510 (p0) REVERT: g 159 LYS cc_start: 0.8979 (ttpt) cc_final: 0.8475 (ptmt) REVERT: g 176 GLN cc_start: 0.7185 (tp-100) cc_final: 0.6750 (mt0) REVERT: g 189 LYS cc_start: 0.8790 (mtmm) cc_final: 0.8363 (mptt) REVERT: g 203 MET cc_start: 0.8454 (mtm) cc_final: 0.8239 (ptm) REVERT: h 73 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.6490 (p0) REVERT: h 92 LYS cc_start: 0.7706 (mtmt) cc_final: 0.7478 (mtmm) REVERT: h 143 ILE cc_start: 0.9144 (tp) cc_final: 0.8820 (tt) REVERT: h 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8967 (p) REVERT: h 158 HIS cc_start: 0.8324 (t70) cc_final: 0.7865 (t-170) REVERT: h 176 GLN cc_start: 0.7038 (tp-100) cc_final: 0.6467 (mt0) REVERT: h 189 LYS cc_start: 0.8779 (mtmm) cc_final: 0.8443 (mtmm) REVERT: i 46 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8296 (mp) REVERT: i 134 GLU cc_start: 0.7843 (tp30) cc_final: 0.7547 (tp30) REVERT: j 185 TRP cc_start: 0.8963 (m100) cc_final: 0.8527 (m100) REVERT: j 208 GLU cc_start: 0.7583 (pm20) cc_final: 0.7248 (pm20) REVERT: j 223 ARG cc_start: 0.8611 (ttt180) cc_final: 0.8317 (mtp-110) REVERT: k 73 ASP cc_start: 0.7521 (OUTLIER) cc_final: 0.6719 (p0) REVERT: k 75 ASP cc_start: 0.8085 (p0) cc_final: 0.7638 (p0) REVERT: k 159 LYS cc_start: 0.8994 (ttpt) cc_final: 0.8470 (ptmt) REVERT: k 176 GLN cc_start: 0.7186 (tp-100) cc_final: 0.6767 (mt0) REVERT: k 189 LYS cc_start: 0.8784 (mtmm) cc_final: 0.8375 (mptt) REVERT: l 73 ASP cc_start: 0.7746 (OUTLIER) cc_final: 0.6477 (p0) REVERT: l 92 LYS cc_start: 0.7707 (mtmt) cc_final: 0.7480 (mtmm) REVERT: l 143 ILE cc_start: 0.9141 (tp) cc_final: 0.8826 (tt) REVERT: l 150 VAL cc_start: 0.9245 (OUTLIER) cc_final: 0.8972 (p) REVERT: l 158 HIS cc_start: 0.8313 (t70) cc_final: 0.7877 (t-170) REVERT: l 176 GLN cc_start: 0.7043 (tp-100) cc_final: 0.6477 (mt0) REVERT: l 189 LYS cc_start: 0.8778 (mtmm) cc_final: 0.8441 (mtmm) REVERT: m 159 LYS cc_start: 0.9047 (ttpt) cc_final: 0.8517 (tttt) REVERT: n 185 TRP cc_start: 0.8968 (m100) cc_final: 0.8597 (m100) REVERT: n 208 GLU cc_start: 0.7593 (pm20) cc_final: 0.7248 (pm20) REVERT: n 223 ARG cc_start: 0.8612 (ttt180) cc_final: 0.8358 (mtp-110) REVERT: o 73 ASP cc_start: 0.7515 (OUTLIER) cc_final: 0.6517 (p0) REVERT: o 159 LYS cc_start: 0.8979 (ttpt) cc_final: 0.8484 (ptmt) REVERT: o 176 GLN cc_start: 0.7180 (tp-100) cc_final: 0.6750 (mt0) REVERT: o 189 LYS cc_start: 0.8792 (mtmm) cc_final: 0.8363 (mptt) REVERT: p 73 ASP cc_start: 0.7757 (OUTLIER) cc_final: 0.6471 (p0) REVERT: p 92 LYS cc_start: 0.7708 (mtmt) cc_final: 0.7483 (mtmm) REVERT: p 143 ILE cc_start: 0.9144 (tp) cc_final: 0.8823 (tt) REVERT: p 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8968 (p) REVERT: p 158 HIS cc_start: 0.8324 (t70) cc_final: 0.7866 (t-170) REVERT: p 176 GLN cc_start: 0.7038 (tp-100) cc_final: 0.6468 (mt0) REVERT: p 189 LYS cc_start: 0.8778 (mtmm) cc_final: 0.8445 (mtmm) REVERT: q 159 LYS cc_start: 0.9014 (ttpt) cc_final: 0.8488 (tttt) REVERT: r 46 LEU cc_start: 0.8918 (OUTLIER) cc_final: 0.8300 (mp) REVERT: r 134 GLU cc_start: 0.7843 (tp30) cc_final: 0.7551 (tp30) REVERT: s 73 ASP cc_start: 0.7520 (OUTLIER) cc_final: 0.6718 (p0) REVERT: s 75 ASP cc_start: 0.8086 (p0) cc_final: 0.7633 (p0) REVERT: s 159 LYS cc_start: 0.9047 (ttpt) cc_final: 0.8620 (ptmt) REVERT: s 176 GLN cc_start: 0.7192 (tp-100) cc_final: 0.6761 (mt0) REVERT: s 189 LYS cc_start: 0.8786 (mtmm) cc_final: 0.8375 (mptt) REVERT: t 73 ASP cc_start: 0.7791 (OUTLIER) cc_final: 0.6642 (p0) REVERT: t 143 ILE cc_start: 0.9141 (tp) cc_final: 0.8822 (tt) REVERT: t 150 VAL cc_start: 0.9246 (OUTLIER) cc_final: 0.8971 (p) REVERT: t 158 HIS cc_start: 0.8316 (t70) cc_final: 0.7876 (t-170) REVERT: t 176 GLN cc_start: 0.7042 (tp-100) cc_final: 0.6470 (mt0) REVERT: t 189 LYS cc_start: 0.8781 (mtmm) cc_final: 0.8451 (mtmm) REVERT: v 159 LYS cc_start: 0.9026 (ttpt) cc_final: 0.8502 (tttt) REVERT: w 46 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8297 (mp) REVERT: w 134 GLU cc_start: 0.7842 (tp30) cc_final: 0.7548 (tp30) REVERT: x 185 TRP cc_start: 0.8964 (m100) cc_final: 0.8583 (m100) REVERT: x 208 GLU cc_start: 0.7583 (pm20) cc_final: 0.7251 (pm20) REVERT: x 223 ARG cc_start: 0.8615 (ttt180) cc_final: 0.8352 (mtp-110) outliers start: 362 outliers final: 277 residues processed: 1854 average time/residue: 0.8428 time to fit residues: 2681.6565 Evaluate side-chains 1964 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1639 time to evaluate : 8.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 120 VAL Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 73 ASP Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 159 LYS Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain C residue 46 LEU Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 175 PHE Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 67 VAL Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain D residue 212 TYR Chi-restraints excluded: chain E residue 67 VAL Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 129 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 212 TYR Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 73 ASP Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 159 LYS Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 212 TYR Chi-restraints excluded: chain I residue 46 LEU Chi-restraints excluded: chain I residue 58 LYS Chi-restraints excluded: chain I residue 109 ILE Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 175 PHE Chi-restraints excluded: chain I residue 194 ILE Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 46 LEU Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 109 ILE Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 67 VAL Chi-restraints excluded: chain K residue 109 ILE Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 129 THR Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain K residue 197 SER Chi-restraints excluded: chain K residue 212 TYR Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 73 ASP Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 151 ILE Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 159 LYS Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 212 TYR Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain P residue 46 LEU Chi-restraints excluded: chain P residue 58 LYS Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 67 VAL Chi-restraints excluded: chain Q residue 109 ILE Chi-restraints excluded: chain Q residue 120 VAL Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain Q residue 197 SER Chi-restraints excluded: chain Q residue 212 TYR Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 109 ILE Chi-restraints excluded: chain R residue 120 VAL Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 73 ASP Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 151 ILE Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 159 LYS Chi-restraints excluded: chain T residue 67 VAL Chi-restraints excluded: chain T residue 109 ILE Chi-restraints excluded: chain T residue 120 VAL Chi-restraints excluded: chain T residue 129 THR Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 109 ILE Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 73 ASP Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 151 ILE Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 212 TYR Chi-restraints excluded: chain X residue 46 LEU Chi-restraints excluded: chain X residue 58 LYS Chi-restraints excluded: chain X residue 109 ILE Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 120 VAL Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 73 ASP Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 151 ILE Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 159 LYS Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 212 TYR Chi-restraints excluded: chain 1 residue 46 LEU Chi-restraints excluded: chain 1 residue 58 LYS Chi-restraints excluded: chain 1 residue 109 ILE Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 67 VAL Chi-restraints excluded: chain 2 residue 109 ILE Chi-restraints excluded: chain 2 residue 120 VAL Chi-restraints excluded: chain 2 residue 129 THR Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 2 residue 197 SER Chi-restraints excluded: chain 2 residue 212 TYR Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 212 TYR Chi-restraints excluded: chain 4 residue 46 LEU Chi-restraints excluded: chain 4 residue 58 LYS Chi-restraints excluded: chain 4 residue 109 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 175 PHE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 67 VAL Chi-restraints excluded: chain 5 residue 109 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 THR Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 5 residue 212 TYR Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 109 ILE Chi-restraints excluded: chain 6 residue 120 VAL Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 73 ASP Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 159 LYS Chi-restraints excluded: chain 8 residue 46 LEU Chi-restraints excluded: chain 8 residue 58 LYS Chi-restraints excluded: chain 8 residue 109 ILE Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 175 PHE Chi-restraints excluded: chain 8 residue 194 ILE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 67 VAL Chi-restraints excluded: chain 9 residue 109 ILE Chi-restraints excluded: chain 9 residue 120 VAL Chi-restraints excluded: chain 9 residue 129 THR Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain 9 residue 197 SER Chi-restraints excluded: chain 9 residue 212 TYR Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 120 VAL Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 73 ASP Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 151 ILE Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 212 TYR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain e residue 46 LEU Chi-restraints excluded: chain e residue 58 LYS Chi-restraints excluded: chain e residue 109 ILE Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 175 PHE Chi-restraints excluded: chain e residue 194 ILE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 67 VAL Chi-restraints excluded: chain f residue 109 ILE Chi-restraints excluded: chain f residue 120 VAL Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain f residue 197 SER Chi-restraints excluded: chain f residue 212 TYR Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 120 VAL Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 73 ASP Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 151 ILE Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 46 LEU Chi-restraints excluded: chain i residue 58 LYS Chi-restraints excluded: chain i residue 109 ILE Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 67 VAL Chi-restraints excluded: chain j residue 109 ILE Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 129 THR Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain j residue 212 TYR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 120 VAL Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 73 ASP Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 151 ILE Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 212 TYR Chi-restraints excluded: chain n residue 67 VAL Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 120 VAL Chi-restraints excluded: chain n residue 129 THR Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 212 TYR Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 109 ILE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 73 ASP Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 151 ILE Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 212 TYR Chi-restraints excluded: chain r residue 46 LEU Chi-restraints excluded: chain r residue 58 LYS Chi-restraints excluded: chain r residue 109 ILE Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 175 PHE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 120 VAL Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 73 ASP Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 151 ILE Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 212 TYR Chi-restraints excluded: chain w residue 46 LEU Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 109 ILE Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 67 VAL Chi-restraints excluded: chain x residue 109 ILE Chi-restraints excluded: chain x residue 120 VAL Chi-restraints excluded: chain x residue 129 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 212 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 966 optimal weight: 0.9980 chunk 636 optimal weight: 5.9990 chunk 1025 optimal weight: 5.9990 chunk 626 optimal weight: 0.5980 chunk 486 optimal weight: 8.9990 chunk 713 optimal weight: 10.0000 chunk 1075 optimal weight: 8.9990 chunk 990 optimal weight: 8.9990 chunk 856 optimal weight: 10.0000 chunk 88 optimal weight: 5.9990 chunk 661 optimal weight: 5.9990 overall best weight: 3.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 158 HIS ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 GLN F 158 HIS ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 158 HIS ** G 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 GLN I 171 ASN J 104 GLN J 171 ASN ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 158 HIS ** M 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 158 HIS ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 104 GLN X 171 ASN ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 158 HIS ** Z 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 158 HIS ** 7 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 104 GLN ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 171 ASN g 158 HIS ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 171 ASN ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 HIS ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8182 moved from start: 0.3856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 97320 Z= 0.167 Angle : 0.617 9.063 132600 Z= 0.322 Chirality : 0.045 0.146 13260 Planarity : 0.005 0.041 17400 Dihedral : 5.437 24.365 12636 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 12.83 % Favored : 87.17 % Rotamer: Outliers : 3.53 % Allowed : 22.60 % Favored : 73.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.09 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -1.98 (0.08), residues: 3900 loop : -2.17 (0.08), residues: 7320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP 1 185 HIS 0.005 0.001 HIS S 158 PHE 0.027 0.001 PHE u 174 TYR 0.023 0.002 TYR j 157 ARG 0.004 0.000 ARG H 223 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22440 Ramachandran restraints generated. 11220 Oldfield, 0 Emsley, 11220 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2072 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1720 time to evaluate : 8.245 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 73 ASP cc_start: 0.7624 (OUTLIER) cc_final: 0.6864 (p0) REVERT: u 75 ASP cc_start: 0.8100 (p0) cc_final: 0.7683 (p0) REVERT: u 159 LYS cc_start: 0.8957 (ttpt) cc_final: 0.8376 (ptmt) REVERT: u 176 GLN cc_start: 0.7210 (tp-100) cc_final: 0.6740 (mt0) REVERT: u 189 LYS cc_start: 0.8808 (mtmm) cc_final: 0.8391 (mptt) REVERT: A 92 LYS cc_start: 0.7933 (mtmt) cc_final: 0.7535 (mtmm) REVERT: A 143 ILE cc_start: 0.9138 (tp) cc_final: 0.8836 (tt) REVERT: A 150 VAL cc_start: 0.9209 (OUTLIER) cc_final: 0.8956 (p) REVERT: A 176 GLN cc_start: 0.6871 (tp-100) cc_final: 0.6367 (mt0) REVERT: B 159 LYS cc_start: 0.9087 (ttpt) cc_final: 0.8504 (tttt) REVERT: D 185 TRP cc_start: 0.8959 (m100) cc_final: 0.8538 (m100) REVERT: D 208 GLU cc_start: 0.7610 (pm20) cc_final: 0.7275 (pm20) REVERT: D 223 ARG cc_start: 0.8626 (ttt180) cc_final: 0.8306 (mtp-110) REVERT: E 185 TRP cc_start: 0.8961 (m100) cc_final: 0.8489 (m100) REVERT: E 208 GLU cc_start: 0.7611 (pm20) cc_final: 0.7277 (pm20) REVERT: E 223 ARG cc_start: 0.8626 (ttt180) cc_final: 0.8285 (mtp-110) REVERT: F 73 ASP cc_start: 0.7622 (OUTLIER) cc_final: 0.6864 (p0) REVERT: F 75 ASP cc_start: 0.8100 (p0) cc_final: 0.7688 (p0) REVERT: F 159 LYS cc_start: 0.9010 (ttpt) cc_final: 0.8512 (ptmt) REVERT: F 176 GLN cc_start: 0.7214 (tp-100) cc_final: 0.6741 (mt0) REVERT: F 189 LYS cc_start: 0.8806 (mtmm) cc_final: 0.8389 (mptt) REVERT: G 92 LYS cc_start: 0.7942 (mtmt) cc_final: 0.7528 (mtmm) REVERT: G 143 ILE cc_start: 0.9140 (tp) cc_final: 0.8840 (tt) REVERT: G 150 VAL cc_start: 0.9210 (OUTLIER) cc_final: 0.8953 (p) REVERT: G 176 GLN cc_start: 0.6869 (tp-100) cc_final: 0.6367 (mt0) REVERT: H 159 LYS cc_start: 0.9087 (ttpt) cc_final: 0.8527 (tttt) REVERT: J 192 GLN cc_start: 0.8302 (pm20) cc_final: 0.8100 (pm20) REVERT: K 185 TRP cc_start: 0.8963 (m100) cc_final: 0.8542 (m100) REVERT: K 208 GLU cc_start: 0.7606 (pm20) cc_final: 0.7274 (pm20) REVERT: K 223 ARG cc_start: 0.8625 (ttt180) cc_final: 0.8306 (mtp-110) REVERT: L 73 ASP cc_start: 0.7617 (OUTLIER) cc_final: 0.6835 (p0) REVERT: L 75 ASP cc_start: 0.8141 (p0) cc_final: 0.7711 (p0) REVERT: L 159 LYS cc_start: 0.8963 (ttpt) cc_final: 0.8382 (ptmt) REVERT: L 176 GLN cc_start: 0.7218 (tp-100) cc_final: 0.6734 (mt0) REVERT: L 189 LYS cc_start: 0.8801 (mtmm) cc_final: 0.8397 (mptt) REVERT: M 92 LYS cc_start: 0.7937 (mtmt) cc_final: 0.7536 (mtmm) REVERT: M 143 ILE cc_start: 0.9141 (tp) cc_final: 0.8841 (tt) REVERT: M 150 VAL cc_start: 0.9208 (OUTLIER) cc_final: 0.8947 (p) REVERT: M 176 GLN cc_start: 0.6886 (tp-100) cc_final: 0.6375 (mt0) REVERT: N 159 LYS cc_start: 0.9094 (ttpt) cc_final: 0.8531 (tttt) REVERT: O 159 LYS cc_start: 0.9094 (ttpt) cc_final: 0.8526 (tttt) REVERT: P 192 GLN cc_start: 0.8293 (pm20) cc_final: 0.8081 (pm20) REVERT: Q 185 TRP cc_start: 0.8962 (m100) cc_final: 0.8542 (m100) REVERT: Q 208 GLU cc_start: 0.7606 (pm20) cc_final: 0.7273 (pm20) REVERT: Q 223 ARG cc_start: 0.8625 (ttt180) cc_final: 0.8305 (mtp-110) REVERT: R 73 ASP cc_start: 0.7620 (OUTLIER) cc_final: 0.6844 (p0) REVERT: R 75 ASP cc_start: 0.8137 (p0) cc_final: 0.7712 (p0) REVERT: R 151 ILE cc_start: 0.9371 (OUTLIER) cc_final: 0.9139 (tt) REVERT: R 159 LYS cc_start: 0.9075 (ttpt) cc_final: 0.8464 (ptmt) REVERT: R 176 GLN cc_start: 0.7215 (tp-100) cc_final: 0.6734 (mt0) REVERT: R 189 LYS cc_start: 0.8802 (mtmm) cc_final: 0.8398 (mptt) REVERT: S 92 LYS cc_start: 0.7941 (mtmt) cc_final: 0.7523 (mtmm) REVERT: S 143 ILE cc_start: 0.9138 (tp) cc_final: 0.8840 (tt) REVERT: S 150 VAL cc_start: 0.9207 (OUTLIER) cc_final: 0.8950 (p) REVERT: S 176 GLN cc_start: 0.6874 (tp-100) cc_final: 0.6366 (mt0) REVERT: T 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8531 (m100) REVERT: T 208 GLU cc_start: 0.7600 (pm20) cc_final: 0.7271 (pm20) REVERT: T 223 ARG cc_start: 0.8627 (ttt180) cc_final: 0.8286 (mtp-110) REVERT: U 73 ASP cc_start: 0.7617 (OUTLIER) cc_final: 0.6847 (p0) REVERT: U 75 ASP cc_start: 0.8078 (p0) cc_final: 0.7654 (p0) REVERT: U 151 ILE cc_start: 0.9371 (OUTLIER) cc_final: 0.9135 (tt) REVERT: U 159 LYS cc_start: 0.9088 (ttpt) cc_final: 0.8471 (ptmt) REVERT: U 176 GLN cc_start: 0.7222 (tp-100) cc_final: 0.6736 (mt0) REVERT: U 189 LYS cc_start: 0.8796 (mtmm) cc_final: 0.8383 (mptt) REVERT: V 92 LYS cc_start: 0.7859 (mtmt) cc_final: 0.7459 (mtmm) REVERT: V 143 ILE cc_start: 0.9133 (tp) cc_final: 0.8837 (tt) REVERT: V 150 VAL cc_start: 0.9205 (OUTLIER) cc_final: 0.8878 (p) REVERT: V 158 HIS cc_start: 0.8398 (t70) cc_final: 0.7977 (t-170) REVERT: V 176 GLN cc_start: 0.7007 (tp-100) cc_final: 0.6466 (mt0) REVERT: V 190 GLN cc_start: 0.8048 (mm-40) cc_final: 0.7641 (mm110) REVERT: W 159 LYS cc_start: 0.9098 (ttpt) cc_final: 0.8535 (tttt) REVERT: X 192 GLN cc_start: 0.8334 (pm20) cc_final: 0.8119 (pm20) REVERT: Y 73 ASP cc_start: 0.7621 (OUTLIER) cc_final: 0.6843 (p0) REVERT: Y 75 ASP cc_start: 0.8142 (p0) cc_final: 0.7716 (p0) REVERT: Y 159 LYS cc_start: 0.9021 (ttpt) cc_final: 0.8489 (ptmt) REVERT: Y 176 GLN cc_start: 0.7206 (tp-100) cc_final: 0.6738 (mt0) REVERT: Y 189 LYS cc_start: 0.8801 (mtmm) cc_final: 0.8399 (mptt) REVERT: Z 92 LYS cc_start: 0.7939 (mtmt) cc_final: 0.7541 (mtmm) REVERT: Z 143 ILE cc_start: 0.9142 (tp) cc_final: 0.8844 (tt) REVERT: Z 150 VAL cc_start: 0.9291 (OUTLIER) cc_final: 0.9063 (p) REVERT: Z 176 GLN cc_start: 0.6877 (tp-100) cc_final: 0.6365 (mt0) REVERT: 0 159 LYS cc_start: 0.9093 (ttpt) cc_final: 0.8505 (tttt) REVERT: 1 192 GLN cc_start: 0.8303 (pm20) cc_final: 0.8100 (pm20) REVERT: 2 185 TRP cc_start: 0.8958 (m100) cc_final: 0.8538 (m100) REVERT: 2 208 GLU cc_start: 0.7606 (pm20) cc_final: 0.7275 (pm20) REVERT: 2 223 ARG cc_start: 0.8621 (ttt180) cc_final: 0.8307 (mtp-110) REVERT: 3 159 LYS cc_start: 0.9086 (ttpt) cc_final: 0.8527 (tttt) REVERT: 5 185 TRP cc_start: 0.8961 (m100) cc_final: 0.8490 (m100) REVERT: 5 208 GLU cc_start: 0.7612 (pm20) cc_final: 0.7274 (pm20) REVERT: 5 223 ARG cc_start: 0.8626 (ttt180) cc_final: 0.8287 (mtp-110) REVERT: 6 73 ASP cc_start: 0.7625 (OUTLIER) cc_final: 0.6867 (p0) REVERT: 6 75 ASP cc_start: 0.8095 (p0) cc_final: 0.7685 (p0) REVERT: 6 151 ILE cc_start: 0.9372 (OUTLIER) cc_final: 0.9127 (tt) REVERT: 6 159 LYS cc_start: 0.9077 (ttpt) cc_final: 0.8469 (ptmt) REVERT: 6 176 GLN cc_start: 0.7224 (tp-100) cc_final: 0.6741 (mt0) REVERT: 6 189 LYS cc_start: 0.8804 (mtmm) cc_final: 0.8396 (mptt) REVERT: 7 92 LYS cc_start: 0.7937 (mtmt) cc_final: 0.7538 (mtmm) REVERT: 7 143 ILE cc_start: 0.9141 (tp) cc_final: 0.8840 (tt) REVERT: 7 150 VAL cc_start: 0.9210 (OUTLIER) cc_final: 0.8953 (p) REVERT: 7 176 GLN cc_start: 0.6953 (tp-100) cc_final: 0.6393 (mt0) REVERT: 9 185 TRP cc_start: 0.8999 (m100) cc_final: 0.8586 (m100) REVERT: 9 208 GLU cc_start: 0.7618 (pm20) cc_final: 0.7274 (pm20) REVERT: 9 223 ARG cc_start: 0.8628 (ttt180) cc_final: 0.8311 (mtp-110) REVERT: a 73 ASP cc_start: 0.7628 (OUTLIER) cc_final: 0.6877 (p0) REVERT: a 75 ASP cc_start: 0.8089 (p0) cc_final: 0.7677 (p0) REVERT: a 159 LYS cc_start: 0.9027 (ttpt) cc_final: 0.8504 (ptmt) REVERT: a 176 GLN cc_start: 0.7215 (tp-100) cc_final: 0.6733 (mt0) REVERT: a 189 LYS cc_start: 0.8810 (mtmm) cc_final: 0.8395 (mptt) REVERT: b 92 LYS cc_start: 0.7855 (mtmt) cc_final: 0.7462 (mtmm) REVERT: b 143 ILE cc_start: 0.9144 (tp) cc_final: 0.8848 (tt) REVERT: b 150 VAL cc_start: 0.9206 (OUTLIER) cc_final: 0.8870 (p) REVERT: b 158 HIS cc_start: 0.8410 (t70) cc_final: 0.7978 (t-170) REVERT: b 176 GLN cc_start: 0.6998 (tp-100) cc_final: 0.6459 (mt0) REVERT: b 190 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7645 (mm110) REVERT: c 159 LYS cc_start: 0.9086 (ttpt) cc_final: 0.8497 (tttt) REVERT: d 159 LYS cc_start: 0.9085 (ttpt) cc_final: 0.8520 (tttt) REVERT: e 92 LYS cc_start: 0.7775 (ttpt) cc_final: 0.6644 (mtmt) REVERT: e 189 LYS cc_start: 0.8899 (mtmm) cc_final: 0.8593 (mppt) REVERT: e 192 GLN cc_start: 0.8378 (pm20) cc_final: 0.8108 (pm20) REVERT: f 185 TRP cc_start: 0.9000 (m100) cc_final: 0.8587 (m100) REVERT: f 208 GLU cc_start: 0.7617 (pm20) cc_final: 0.7273 (pm20) REVERT: f 223 ARG cc_start: 0.8630 (ttt180) cc_final: 0.8310 (mtp-110) REVERT: g 73 ASP cc_start: 0.7626 (OUTLIER) cc_final: 0.6868 (p0) REVERT: g 75 ASP cc_start: 0.8100 (p0) cc_final: 0.7684 (p0) REVERT: g 159 LYS cc_start: 0.9010 (ttpt) cc_final: 0.8513 (ptmt) REVERT: g 176 GLN cc_start: 0.7210 (tp-100) cc_final: 0.6735 (mt0) REVERT: g 189 LYS cc_start: 0.8804 (mtmm) cc_final: 0.8395 (mptt) REVERT: h 92 LYS cc_start: 0.7860 (mtmt) cc_final: 0.7451 (mtmm) REVERT: h 143 ILE cc_start: 0.9138 (tp) cc_final: 0.8839 (tt) REVERT: h 150 VAL cc_start: 0.9204 (OUTLIER) cc_final: 0.8873 (p) REVERT: h 158 HIS cc_start: 0.8409 (t70) cc_final: 0.7979 (t-170) REVERT: h 176 GLN cc_start: 0.6993 (tp-100) cc_final: 0.6458 (mt0) REVERT: h 190 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7647 (mm110) REVERT: i 192 GLN cc_start: 0.8334 (pm20) cc_final: 0.8115 (pm20) REVERT: j 185 TRP cc_start: 0.8996 (m100) cc_final: 0.8532 (m100) REVERT: j 208 GLU cc_start: 0.7597 (pm20) cc_final: 0.7265 (pm20) REVERT: j 223 ARG cc_start: 0.8628 (ttt180) cc_final: 0.8290 (mtp-110) REVERT: k 73 ASP cc_start: 0.7616 (OUTLIER) cc_final: 0.6843 (p0) REVERT: k 75 ASP cc_start: 0.8077 (p0) cc_final: 0.7653 (p0) REVERT: k 159 LYS cc_start: 0.9036 (ttpt) cc_final: 0.8499 (ptmt) REVERT: k 176 GLN cc_start: 0.7220 (tp-100) cc_final: 0.6740 (mt0) REVERT: k 189 LYS cc_start: 0.8800 (mtmm) cc_final: 0.8396 (mptt) REVERT: l 92 LYS cc_start: 0.7857 (mtmt) cc_final: 0.7457 (mtmm) REVERT: l 143 ILE cc_start: 0.9137 (tp) cc_final: 0.8837 (tt) REVERT: l 150 VAL cc_start: 0.9206 (OUTLIER) cc_final: 0.8876 (p) REVERT: l 158 HIS cc_start: 0.8401 (t70) cc_final: 0.7977 (t-170) REVERT: l 176 GLN cc_start: 0.7014 (tp-100) cc_final: 0.6474 (mt0) REVERT: l 190 GLN cc_start: 0.8046 (mm-40) cc_final: 0.7642 (mm110) REVERT: m 159 LYS cc_start: 0.9093 (ttpt) cc_final: 0.8531 (tttt) REVERT: n 185 TRP cc_start: 0.9017 (m100) cc_final: 0.8607 (m100) REVERT: n 208 GLU cc_start: 0.7617 (pm20) cc_final: 0.7274 (pm20) REVERT: n 223 ARG cc_start: 0.8628 (ttt180) cc_final: 0.8311 (mtp-110) REVERT: o 73 ASP cc_start: 0.7628 (OUTLIER) cc_final: 0.6865 (p0) REVERT: o 75 ASP cc_start: 0.8105 (p0) cc_final: 0.7686 (p0) REVERT: o 159 LYS cc_start: 0.9010 (ttpt) cc_final: 0.8513 (ptmt) REVERT: o 176 GLN cc_start: 0.7205 (tp-100) cc_final: 0.6727 (mt0) REVERT: o 189 LYS cc_start: 0.8807 (mtmm) cc_final: 0.8400 (mptt) REVERT: p 92 LYS cc_start: 0.7859 (mtmt) cc_final: 0.7457 (mtmm) REVERT: p 143 ILE cc_start: 0.9141 (tp) cc_final: 0.8844 (tt) REVERT: p 150 VAL cc_start: 0.9204 (OUTLIER) cc_final: 0.8871 (p) REVERT: p 158 HIS cc_start: 0.8408 (t70) cc_final: 0.7977 (t-170) REVERT: p 176 GLN cc_start: 0.6989 (tp-100) cc_final: 0.6456 (mt0) REVERT: p 190 GLN cc_start: 0.8056 (mm-40) cc_final: 0.7644 (mm110) REVERT: q 159 LYS cc_start: 0.9087 (ttpt) cc_final: 0.8513 (tttt) REVERT: s 73 ASP cc_start: 0.7617 (OUTLIER) cc_final: 0.6852 (p0) REVERT: s 75 ASP cc_start: 0.8074 (p0) cc_final: 0.7651 (p0) REVERT: s 151 ILE cc_start: 0.9374 (OUTLIER) cc_final: 0.9138 (tt) REVERT: s 159 LYS cc_start: 0.9085 (ttpt) cc_final: 0.8469 (ptmt) REVERT: s 176 GLN cc_start: 0.7216 (tp-100) cc_final: 0.6739 (mt0) REVERT: s 189 LYS cc_start: 0.8800 (mtmm) cc_final: 0.8395 (mptt) REVERT: t 143 ILE cc_start: 0.9132 (tp) cc_final: 0.8835 (tt) REVERT: t 150 VAL cc_start: 0.9205 (OUTLIER) cc_final: 0.8880 (p) REVERT: t 158 HIS cc_start: 0.8400 (t70) cc_final: 0.7976 (t-170) REVERT: t 176 GLN cc_start: 0.7004 (tp-100) cc_final: 0.6464 (mt0) REVERT: t 190 GLN cc_start: 0.8038 (mm-40) cc_final: 0.7640 (mm110) REVERT: v 159 LYS cc_start: 0.9096 (ttpt) cc_final: 0.8533 (tttt) REVERT: w 192 GLN cc_start: 0.8334 (pm20) cc_final: 0.8114 (pm20) REVERT: x 185 TRP cc_start: 0.8995 (m100) cc_final: 0.8582 (m100) REVERT: x 208 GLU cc_start: 0.7599 (pm20) cc_final: 0.7273 (pm20) REVERT: x 223 ARG cc_start: 0.8618 (ttt180) cc_final: 0.8307 (mtp-110) outliers start: 352 outliers final: 289 residues processed: 1919 average time/residue: 0.8587 time to fit residues: 2821.1029 Evaluate side-chains 1951 residues out of total 9960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1634 time to evaluate : 8.228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 73 ASP Chi-restraints excluded: chain u residue 109 ILE Chi-restraints excluded: chain u residue 120 VAL Chi-restraints excluded: chain u residue 150 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 159 LYS Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 109 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 212 TYR Chi-restraints excluded: chain C residue 58 LYS Chi-restraints excluded: chain C residue 104 GLN Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 129 THR Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 150 VAL Chi-restraints excluded: chain D residue 212 TYR Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 129 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 212 TYR Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 VAL Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 159 LYS Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 109 ILE Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 212 TYR Chi-restraints excluded: chain I residue 58 LYS Chi-restraints excluded: chain I residue 104 GLN Chi-restraints excluded: chain I residue 109 ILE Chi-restraints excluded: chain I residue 129 THR Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 212 TYR Chi-restraints excluded: chain J residue 58 LYS Chi-restraints excluded: chain J residue 104 GLN Chi-restraints excluded: chain J residue 109 ILE Chi-restraints excluded: chain J residue 129 THR Chi-restraints excluded: chain J residue 150 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain K residue 109 ILE Chi-restraints excluded: chain K residue 120 VAL Chi-restraints excluded: chain K residue 129 THR Chi-restraints excluded: chain K residue 150 VAL Chi-restraints excluded: chain K residue 212 TYR Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 109 ILE Chi-restraints excluded: chain L residue 120 VAL Chi-restraints excluded: chain L residue 129 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 159 LYS Chi-restraints excluded: chain N residue 73 ASP Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 109 ILE Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 212 TYR Chi-restraints excluded: chain O residue 73 ASP Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain P residue 58 LYS Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 129 THR Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 212 TYR Chi-restraints excluded: chain Q residue 109 ILE Chi-restraints excluded: chain Q residue 120 VAL Chi-restraints excluded: chain Q residue 129 THR Chi-restraints excluded: chain Q residue 150 VAL Chi-restraints excluded: chain Q residue 212 TYR Chi-restraints excluded: chain R residue 73 ASP Chi-restraints excluded: chain R residue 109 ILE Chi-restraints excluded: chain R residue 120 VAL Chi-restraints excluded: chain R residue 129 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 151 ILE Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 159 LYS Chi-restraints excluded: chain T residue 109 ILE Chi-restraints excluded: chain T residue 120 VAL Chi-restraints excluded: chain T residue 129 THR Chi-restraints excluded: chain T residue 150 VAL Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain U residue 73 ASP Chi-restraints excluded: chain U residue 109 ILE Chi-restraints excluded: chain U residue 120 VAL Chi-restraints excluded: chain U residue 129 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 151 ILE Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 129 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 109 ILE Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 212 TYR Chi-restraints excluded: chain X residue 58 LYS Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 104 GLN Chi-restraints excluded: chain X residue 109 ILE Chi-restraints excluded: chain X residue 129 THR Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 212 TYR Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Y residue 120 VAL Chi-restraints excluded: chain Y residue 150 VAL Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 109 ILE Chi-restraints excluded: chain Z residue 129 THR Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 159 LYS Chi-restraints excluded: chain 0 residue 73 ASP Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 109 ILE Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 212 TYR Chi-restraints excluded: chain 1 residue 58 LYS Chi-restraints excluded: chain 1 residue 109 ILE Chi-restraints excluded: chain 1 residue 129 THR Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 212 TYR Chi-restraints excluded: chain 2 residue 109 ILE Chi-restraints excluded: chain 2 residue 120 VAL Chi-restraints excluded: chain 2 residue 129 THR Chi-restraints excluded: chain 2 residue 150 VAL Chi-restraints excluded: chain 2 residue 212 TYR Chi-restraints excluded: chain 3 residue 73 ASP Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 212 TYR Chi-restraints excluded: chain 4 residue 58 LYS Chi-restraints excluded: chain 4 residue 109 ILE Chi-restraints excluded: chain 4 residue 129 THR Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 175 PHE Chi-restraints excluded: chain 4 residue 212 TYR Chi-restraints excluded: chain 5 residue 109 ILE Chi-restraints excluded: chain 5 residue 120 VAL Chi-restraints excluded: chain 5 residue 129 THR Chi-restraints excluded: chain 5 residue 150 VAL Chi-restraints excluded: chain 5 residue 212 TYR Chi-restraints excluded: chain 6 residue 73 ASP Chi-restraints excluded: chain 6 residue 109 ILE Chi-restraints excluded: chain 6 residue 120 VAL Chi-restraints excluded: chain 6 residue 129 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 151 ILE Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 109 ILE Chi-restraints excluded: chain 7 residue 129 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 159 LYS Chi-restraints excluded: chain 8 residue 58 LYS Chi-restraints excluded: chain 8 residue 104 GLN Chi-restraints excluded: chain 8 residue 109 ILE Chi-restraints excluded: chain 8 residue 129 THR Chi-restraints excluded: chain 8 residue 150 VAL Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 175 PHE Chi-restraints excluded: chain 8 residue 212 TYR Chi-restraints excluded: chain 9 residue 109 ILE Chi-restraints excluded: chain 9 residue 120 VAL Chi-restraints excluded: chain 9 residue 129 THR Chi-restraints excluded: chain 9 residue 150 VAL Chi-restraints excluded: chain 9 residue 212 TYR Chi-restraints excluded: chain a residue 73 ASP Chi-restraints excluded: chain a residue 109 ILE Chi-restraints excluded: chain a residue 120 VAL Chi-restraints excluded: chain a residue 129 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 129 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 73 ASP Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 109 ILE Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 212 TYR Chi-restraints excluded: chain d residue 73 ASP Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 109 ILE Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain e residue 58 LYS Chi-restraints excluded: chain e residue 109 ILE Chi-restraints excluded: chain e residue 129 THR Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 175 PHE Chi-restraints excluded: chain e residue 212 TYR Chi-restraints excluded: chain f residue 109 ILE Chi-restraints excluded: chain f residue 120 VAL Chi-restraints excluded: chain f residue 129 THR Chi-restraints excluded: chain f residue 150 VAL Chi-restraints excluded: chain f residue 212 TYR Chi-restraints excluded: chain g residue 73 ASP Chi-restraints excluded: chain g residue 109 ILE Chi-restraints excluded: chain g residue 120 VAL Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 129 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 58 LYS Chi-restraints excluded: chain i residue 109 ILE Chi-restraints excluded: chain i residue 129 THR Chi-restraints excluded: chain i residue 150 VAL Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 212 TYR Chi-restraints excluded: chain j residue 109 ILE Chi-restraints excluded: chain j residue 120 VAL Chi-restraints excluded: chain j residue 129 THR Chi-restraints excluded: chain j residue 150 VAL Chi-restraints excluded: chain j residue 212 TYR Chi-restraints excluded: chain k residue 73 ASP Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain k residue 120 VAL Chi-restraints excluded: chain k residue 129 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 129 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 73 ASP Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 109 ILE Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 212 TYR Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 120 VAL Chi-restraints excluded: chain n residue 129 THR Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 212 TYR Chi-restraints excluded: chain o residue 73 ASP Chi-restraints excluded: chain o residue 109 ILE Chi-restraints excluded: chain o residue 120 VAL Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 129 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 73 ASP Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 109 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 212 TYR Chi-restraints excluded: chain r residue 58 LYS Chi-restraints excluded: chain r residue 109 ILE Chi-restraints excluded: chain r residue 129 THR Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 175 PHE Chi-restraints excluded: chain r residue 212 TYR Chi-restraints excluded: chain s residue 73 ASP Chi-restraints excluded: chain s residue 109 ILE Chi-restraints excluded: chain s residue 120 VAL Chi-restraints excluded: chain s residue 129 THR Chi-restraints excluded: chain s residue 150 VAL Chi-restraints excluded: chain s residue 151 ILE Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 129 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 73 ASP Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 109 ILE Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 212 TYR Chi-restraints excluded: chain w residue 58 LYS Chi-restraints excluded: chain w residue 109 ILE Chi-restraints excluded: chain w residue 129 THR Chi-restraints excluded: chain w residue 150 VAL Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 212 TYR Chi-restraints excluded: chain x residue 109 ILE Chi-restraints excluded: chain x residue 120 VAL Chi-restraints excluded: chain x residue 129 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 212 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 525 optimal weight: 4.9990 chunk 680 optimal weight: 0.5980 chunk 912 optimal weight: 0.9990 chunk 262 optimal weight: 1.9990 chunk 790 optimal weight: 10.0000 chunk 126 optimal weight: 10.0000 chunk 238 optimal weight: 30.0000 chunk 858 optimal weight: 2.9990 chunk 359 optimal weight: 5.9990 chunk 881 optimal weight: 6.9990 chunk 108 optimal weight: 10.0000 overall best weight: 2.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 158 HIS ** u 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 158 HIS ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 GLN E 69 HIS ** F 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 158 HIS ** G 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 69 HIS L 158 HIS ** L 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 158 HIS ** M 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 69 HIS P 104 GLN Q 69 HIS ** R 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 158 HIS ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 69 HIS ** U 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 69 HIS X 104 GLN Y 158 HIS ** Y 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 158 HIS ** Z 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 69 HIS ** 0 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 104 GLN 2 69 HIS ** 3 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 104 GLN ** 6 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 158 HIS ** 7 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 104 GLN 8 176 GLN a 158 HIS ** a 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 104 GLN e 176 GLN f 69 HIS g 158 HIS ** g 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 104 GLN k 158 HIS ** k 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 69 HIS o 158 HIS ** o 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 104 GLN r 176 GLN ** s 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 104 GLN x 69 HIS Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3559 r_free = 0.3559 target = 0.121661 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3225 r_free = 0.3225 target = 0.099195 restraints weight = 162908.428| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.101076 restraints weight = 123965.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.102304 restraints weight = 104685.692| |-----------------------------------------------------------------------------| r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8192 moved from start: 0.3967 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 97320 Z= 0.128 Angle : 0.604 10.316 132600 Z= 0.316 Chirality : 0.044 0.188 13260 Planarity : 0.005 0.043 17400 Dihedral : 5.353 24.775 12636 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 11.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.86 % Favored : 89.14 % Rotamer: Outliers : 3.48 % Allowed : 22.69 % Favored : 73.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.25 % 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: -3.00 (0.08), residues: 11220 helix: None (None), residues: 0 sheet: -1.82 (0.07), residues: 4860 loop : -2.13 (0.08), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP P 185 HIS 0.005 0.001 HIS o 158 PHE 0.027 0.001 PHE u 174 TYR 0.025 0.002 TYR N 157 ARG 0.005 0.000 ARG X 106 =============================================================================== Job complete usr+sys time: 32798.24 seconds wall clock time: 571 minutes 54.06 seconds (34314.06 seconds total)