Starting phenix.real_space_refine on Thu Feb 22 17:48:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpk_4977/02_2024/6rpk_4977.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpk_4977/02_2024/6rpk_4977.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.84 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpk_4977/02_2024/6rpk_4977.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpk_4977/02_2024/6rpk_4977.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpk_4977/02_2024/6rpk_4977.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rpk_4977/02_2024/6rpk_4977.pdb" } resolution = 2.84 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= 0.001 sd= 0.071 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 66000 2.51 5 N 18060 2.21 5 O 17280 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "u PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 50": "NH1" <-> "NH2" Residue "u PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 75": "OD1" <-> "OD2" Residue "u PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 95": "NH1" <-> "NH2" Residue "u GLU 102": "OE1" <-> "OE2" Residue "u ARG 114": "NH1" <-> "NH2" Residue "u GLU 134": "OE1" <-> "OE2" Residue "u ARG 148": "NH1" <-> "NH2" Residue "u ARG 160": "NH1" <-> "NH2" Residue "u PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 215": "NH1" <-> "NH2" Residue "u TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 223": "NH1" <-> "NH2" Residue "A PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 50": "NH1" <-> "NH2" Residue "A PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 75": "OD1" <-> "OD2" Residue "A PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 95": "NH1" <-> "NH2" Residue "A GLU 102": "OE1" <-> "OE2" Residue "A ARG 114": "NH1" <-> "NH2" Residue "A GLU 134": "OE1" <-> "OE2" Residue "A ARG 148": "NH1" <-> "NH2" Residue "A ARG 160": "NH1" <-> "NH2" Residue "A PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 215": "NH1" <-> "NH2" Residue "A TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 223": "NH1" <-> "NH2" Residue "B PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 50": "NH1" <-> "NH2" Residue "B PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 75": "OD1" <-> "OD2" Residue "B PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 95": "NH1" <-> "NH2" Residue "B GLU 102": "OE1" <-> "OE2" Residue "B ARG 114": "NH1" <-> "NH2" Residue "B GLU 134": "OE1" <-> "OE2" Residue "B ARG 148": "NH1" <-> "NH2" Residue "B ARG 160": "NH1" <-> "NH2" Residue "B PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 215": "NH1" <-> "NH2" Residue "B TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 223": "NH1" <-> "NH2" Residue "C PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 50": "NH1" <-> "NH2" Residue "C PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 75": "OD1" <-> "OD2" Residue "C PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 95": "NH1" <-> "NH2" Residue "C GLU 102": "OE1" <-> "OE2" Residue "C ARG 114": "NH1" <-> "NH2" Residue "C GLU 134": "OE1" <-> "OE2" Residue "C ARG 148": "NH1" <-> "NH2" Residue "C ARG 160": "NH1" <-> "NH2" Residue "C PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 215": "NH1" <-> "NH2" Residue "C TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 223": "NH1" <-> "NH2" Residue "D PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 50": "NH1" <-> "NH2" Residue "D PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 75": "OD1" <-> "OD2" Residue "D PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 95": "NH1" <-> "NH2" Residue "D GLU 102": "OE1" <-> "OE2" Residue "D ARG 114": "NH1" <-> "NH2" Residue "D GLU 134": "OE1" <-> "OE2" Residue "D ARG 148": "NH1" <-> "NH2" Residue "D ARG 160": "NH1" <-> "NH2" Residue "D PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 215": "NH1" <-> "NH2" Residue "D TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 223": "NH1" <-> "NH2" Residue "E PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 50": "NH1" <-> "NH2" Residue "E PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 75": "OD1" <-> "OD2" Residue "E PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 95": "NH1" <-> "NH2" Residue "E GLU 102": "OE1" <-> "OE2" Residue "E ARG 114": "NH1" <-> "NH2" Residue "E GLU 134": "OE1" <-> "OE2" Residue "E ARG 148": "NH1" <-> "NH2" Residue "E ARG 160": "NH1" <-> "NH2" Residue "E PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 215": "NH1" <-> "NH2" Residue "E TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 223": "NH1" <-> "NH2" Residue "F PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 50": "NH1" <-> "NH2" Residue "F PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 75": "OD1" <-> "OD2" Residue "F PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 95": "NH1" <-> "NH2" Residue "F GLU 102": "OE1" <-> "OE2" Residue "F ARG 114": "NH1" <-> "NH2" Residue "F GLU 134": "OE1" <-> "OE2" Residue "F ARG 148": "NH1" <-> "NH2" Residue "F ARG 160": "NH1" <-> "NH2" Residue "F PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 215": "NH1" <-> "NH2" Residue "F TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 223": "NH1" <-> "NH2" Residue "G PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 50": "NH1" <-> "NH2" Residue "G PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 75": "OD1" <-> "OD2" Residue "G PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 95": "NH1" <-> "NH2" Residue "G GLU 102": "OE1" <-> "OE2" Residue "G ARG 114": "NH1" <-> "NH2" Residue "G GLU 134": "OE1" <-> "OE2" Residue "G ARG 148": "NH1" <-> "NH2" Residue "G ARG 160": "NH1" <-> "NH2" Residue "G PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 215": "NH1" <-> "NH2" Residue "G TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 223": "NH1" <-> "NH2" Residue "H PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 50": "NH1" <-> "NH2" Residue "H PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 75": "OD1" <-> "OD2" Residue "H PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 95": "NH1" <-> "NH2" Residue "H GLU 102": "OE1" <-> "OE2" Residue "H ARG 114": "NH1" <-> "NH2" Residue "H GLU 134": "OE1" <-> "OE2" Residue "H ARG 148": "NH1" <-> "NH2" Residue "H ARG 160": "NH1" <-> "NH2" Residue "H PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 215": "NH1" <-> "NH2" Residue "H TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 223": "NH1" <-> "NH2" Residue "I PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 50": "NH1" <-> "NH2" Residue "I PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 75": "OD1" <-> "OD2" Residue "I PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 95": "NH1" <-> "NH2" Residue "I GLU 102": "OE1" <-> "OE2" Residue "I ARG 114": "NH1" <-> "NH2" Residue "I GLU 134": "OE1" <-> "OE2" Residue "I ARG 148": "NH1" <-> "NH2" Residue "I ARG 160": "NH1" <-> "NH2" Residue "I PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 215": "NH1" <-> "NH2" Residue "I TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 223": "NH1" <-> "NH2" Residue "J PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 50": "NH1" <-> "NH2" Residue "J PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 75": "OD1" <-> "OD2" Residue "J PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 95": "NH1" <-> "NH2" Residue "J GLU 102": "OE1" <-> "OE2" Residue "J ARG 114": "NH1" <-> "NH2" Residue "J GLU 134": "OE1" <-> "OE2" Residue "J ARG 148": "NH1" <-> "NH2" Residue "J ARG 160": "NH1" <-> "NH2" Residue "J PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 215": "NH1" <-> "NH2" Residue "J TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 223": "NH1" <-> "NH2" Residue "K PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 50": "NH1" <-> "NH2" Residue "K PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 75": "OD1" <-> "OD2" Residue "K PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 95": "NH1" <-> "NH2" Residue "K GLU 102": "OE1" <-> "OE2" Residue "K ARG 114": "NH1" <-> "NH2" Residue "K GLU 134": "OE1" <-> "OE2" Residue "K ARG 148": "NH1" <-> "NH2" Residue "K ARG 160": "NH1" <-> "NH2" Residue "K PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 215": "NH1" <-> "NH2" Residue "K TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 223": "NH1" <-> "NH2" Residue "L PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 50": "NH1" <-> "NH2" Residue "L PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 75": "OD1" <-> "OD2" Residue "L PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 95": "NH1" <-> "NH2" Residue "L GLU 102": "OE1" <-> "OE2" Residue "L ARG 114": "NH1" <-> "NH2" Residue "L GLU 134": "OE1" <-> "OE2" Residue "L ARG 148": "NH1" <-> "NH2" Residue "L ARG 160": "NH1" <-> "NH2" Residue "L PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 215": "NH1" <-> "NH2" Residue "L TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 223": "NH1" <-> "NH2" Residue "M PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 50": "NH1" <-> "NH2" Residue "M PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 75": "OD1" <-> "OD2" Residue "M PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 95": "NH1" <-> "NH2" Residue "M GLU 102": "OE1" <-> "OE2" Residue "M ARG 114": "NH1" <-> "NH2" Residue "M GLU 134": "OE1" <-> "OE2" Residue "M ARG 148": "NH1" <-> "NH2" Residue "M ARG 160": "NH1" <-> "NH2" Residue "M PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 215": "NH1" <-> "NH2" Residue "M TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 223": "NH1" <-> "NH2" Residue "N PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 50": "NH1" <-> "NH2" Residue "N PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 75": "OD1" <-> "OD2" Residue "N PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 95": "NH1" <-> "NH2" Residue "N GLU 102": "OE1" <-> "OE2" Residue "N ARG 114": "NH1" <-> "NH2" Residue "N GLU 134": "OE1" <-> "OE2" Residue "N ARG 148": "NH1" <-> "NH2" Residue "N ARG 160": "NH1" <-> "NH2" Residue "N PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 215": "NH1" <-> "NH2" Residue "N TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 223": "NH1" <-> "NH2" Residue "O PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 50": "NH1" <-> "NH2" Residue "O PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 95": "NH1" <-> "NH2" Residue "O GLU 102": "OE1" <-> "OE2" Residue "O ARG 114": "NH1" <-> "NH2" Residue "O GLU 134": "OE1" <-> "OE2" Residue "O ARG 148": "NH1" <-> "NH2" Residue "O ARG 160": "NH1" <-> "NH2" Residue "O PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 215": "NH1" <-> "NH2" Residue "O TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 223": "NH1" <-> "NH2" Residue "P PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 50": "NH1" <-> "NH2" Residue "P PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 75": "OD1" <-> "OD2" Residue "P PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 95": "NH1" <-> "NH2" Residue "P GLU 102": "OE1" <-> "OE2" Residue "P ARG 114": "NH1" <-> "NH2" Residue "P GLU 134": "OE1" <-> "OE2" Residue "P ARG 148": "NH1" <-> "NH2" Residue "P ARG 160": "NH1" <-> "NH2" Residue "P PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 215": "NH1" <-> "NH2" Residue "P TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 223": "NH1" <-> "NH2" Residue "Q PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 50": "NH1" <-> "NH2" Residue "Q PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 75": "OD1" <-> "OD2" Residue "Q PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 95": "NH1" <-> "NH2" Residue "Q GLU 102": "OE1" <-> "OE2" Residue "Q ARG 114": "NH1" <-> "NH2" Residue "Q GLU 134": "OE1" <-> "OE2" Residue "Q ARG 148": "NH1" <-> "NH2" Residue "Q ARG 160": "NH1" <-> "NH2" Residue "Q PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 215": "NH1" <-> "NH2" Residue "Q TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 223": "NH1" <-> "NH2" Residue "R PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 50": "NH1" <-> "NH2" Residue "R PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 75": "OD1" <-> "OD2" Residue "R PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 95": "NH1" <-> "NH2" Residue "R GLU 102": "OE1" <-> "OE2" Residue "R ARG 114": "NH1" <-> "NH2" Residue "R GLU 134": "OE1" <-> "OE2" Residue "R ARG 148": "NH1" <-> "NH2" Residue "R ARG 160": "NH1" <-> "NH2" Residue "R PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 215": "NH1" <-> "NH2" Residue "R TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 223": "NH1" <-> "NH2" Residue "S PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 50": "NH1" <-> "NH2" Residue "S PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 75": "OD1" <-> "OD2" Residue "S PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 95": "NH1" <-> "NH2" Residue "S GLU 102": "OE1" <-> "OE2" Residue "S ARG 114": "NH1" <-> "NH2" Residue "S GLU 134": "OE1" <-> "OE2" Residue "S ARG 148": "NH1" <-> "NH2" Residue "S ARG 160": "NH1" <-> "NH2" Residue "S PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 215": "NH1" <-> "NH2" Residue "S TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 223": "NH1" <-> "NH2" Residue "T PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 50": "NH1" <-> "NH2" Residue "T PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 75": "OD1" <-> "OD2" Residue "T PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 95": "NH1" <-> "NH2" Residue "T GLU 102": "OE1" <-> "OE2" Residue "T ARG 114": "NH1" <-> "NH2" Residue "T GLU 134": "OE1" <-> "OE2" Residue "T ARG 148": "NH1" <-> "NH2" Residue "T ARG 160": "NH1" <-> "NH2" Residue "T PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 215": "NH1" <-> "NH2" Residue "T TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 223": "NH1" <-> "NH2" Residue "U PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 50": "NH1" <-> "NH2" Residue "U PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 75": "OD1" <-> "OD2" Residue "U PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 95": "NH1" <-> "NH2" Residue "U GLU 102": "OE1" <-> "OE2" Residue "U ARG 114": "NH1" <-> "NH2" Residue "U GLU 134": "OE1" <-> "OE2" Residue "U ARG 148": "NH1" <-> "NH2" Residue "U ARG 160": "NH1" <-> "NH2" Residue "U PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 215": "NH1" <-> "NH2" Residue "U TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 223": "NH1" <-> "NH2" Residue "V PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 50": "NH1" <-> "NH2" Residue "V PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 75": "OD1" <-> "OD2" Residue "V PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 95": "NH1" <-> "NH2" Residue "V GLU 102": "OE1" <-> "OE2" Residue "V ARG 114": "NH1" <-> "NH2" Residue "V GLU 134": "OE1" <-> "OE2" Residue "V ARG 148": "NH1" <-> "NH2" Residue "V ARG 160": "NH1" <-> "NH2" Residue "V PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 215": "NH1" <-> "NH2" Residue "V TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 223": "NH1" <-> "NH2" Residue "W PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 50": "NH1" <-> "NH2" Residue "W PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 75": "OD1" <-> "OD2" Residue "W PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 95": "NH1" <-> "NH2" Residue "W GLU 102": "OE1" <-> "OE2" Residue "W ARG 114": "NH1" <-> "NH2" Residue "W GLU 134": "OE1" <-> "OE2" Residue "W ARG 148": "NH1" <-> "NH2" Residue "W ARG 160": "NH1" <-> "NH2" Residue "W PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 215": "NH1" <-> "NH2" Residue "W TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 223": "NH1" <-> "NH2" Residue "X PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 50": "NH1" <-> "NH2" Residue "X PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 75": "OD1" <-> "OD2" Residue "X PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 95": "NH1" <-> "NH2" Residue "X GLU 102": "OE1" <-> "OE2" Residue "X ARG 114": "NH1" <-> "NH2" Residue "X GLU 134": "OE1" <-> "OE2" Residue "X ARG 148": "NH1" <-> "NH2" Residue "X ARG 160": "NH1" <-> "NH2" Residue "X PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 215": "NH1" <-> "NH2" Residue "X TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 223": "NH1" <-> "NH2" Residue "Y PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 50": "NH1" <-> "NH2" Residue "Y PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 75": "OD1" <-> "OD2" Residue "Y PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 95": "NH1" <-> "NH2" Residue "Y GLU 102": "OE1" <-> "OE2" Residue "Y ARG 114": "NH1" <-> "NH2" Residue "Y GLU 134": "OE1" <-> "OE2" Residue "Y ARG 148": "NH1" <-> "NH2" Residue "Y ARG 160": "NH1" <-> "NH2" Residue "Y PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 215": "NH1" <-> "NH2" Residue "Y TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 223": "NH1" <-> "NH2" Residue "Z PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 50": "NH1" <-> "NH2" Residue "Z PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 75": "OD1" <-> "OD2" Residue "Z PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 95": "NH1" <-> "NH2" Residue "Z GLU 102": "OE1" <-> "OE2" Residue "Z ARG 114": "NH1" <-> "NH2" Residue "Z GLU 134": "OE1" <-> "OE2" Residue "Z ARG 148": "NH1" <-> "NH2" Residue "Z ARG 160": "NH1" <-> "NH2" Residue "Z PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 215": "NH1" <-> "NH2" Residue "Z TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 223": "NH1" <-> "NH2" Residue "0 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 50": "NH1" <-> "NH2" Residue "0 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 75": "OD1" <-> "OD2" Residue "0 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 95": "NH1" <-> "NH2" Residue "0 GLU 102": "OE1" <-> "OE2" Residue "0 ARG 114": "NH1" <-> "NH2" Residue "0 GLU 134": "OE1" <-> "OE2" Residue "0 ARG 148": "NH1" <-> "NH2" Residue "0 ARG 160": "NH1" <-> "NH2" Residue "0 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 215": "NH1" <-> "NH2" Residue "0 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ARG 223": "NH1" <-> "NH2" Residue "1 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 50": "NH1" <-> "NH2" Residue "1 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 75": "OD1" <-> "OD2" Residue "1 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 95": "NH1" <-> "NH2" Residue "1 GLU 102": "OE1" <-> "OE2" Residue "1 ARG 114": "NH1" <-> "NH2" Residue "1 GLU 134": "OE1" <-> "OE2" Residue "1 ARG 148": "NH1" <-> "NH2" Residue "1 ARG 160": "NH1" <-> "NH2" Residue "1 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 215": "NH1" <-> "NH2" Residue "1 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 223": "NH1" <-> "NH2" Residue "2 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 50": "NH1" <-> "NH2" Residue "2 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 75": "OD1" <-> "OD2" Residue "2 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 95": "NH1" <-> "NH2" Residue "2 GLU 102": "OE1" <-> "OE2" Residue "2 ARG 114": "NH1" <-> "NH2" Residue "2 GLU 134": "OE1" <-> "OE2" Residue "2 ARG 148": "NH1" <-> "NH2" Residue "2 ARG 160": "NH1" <-> "NH2" Residue "2 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 215": "NH1" <-> "NH2" Residue "2 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 223": "NH1" <-> "NH2" Residue "3 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 50": "NH1" <-> "NH2" Residue "3 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 75": "OD1" <-> "OD2" Residue "3 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 95": "NH1" <-> "NH2" Residue "3 GLU 102": "OE1" <-> "OE2" Residue "3 ARG 114": "NH1" <-> "NH2" Residue "3 GLU 134": "OE1" <-> "OE2" Residue "3 ARG 148": "NH1" <-> "NH2" Residue "3 ARG 160": "NH1" <-> "NH2" Residue "3 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 215": "NH1" <-> "NH2" Residue "3 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 223": "NH1" <-> "NH2" Residue "4 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 50": "NH1" <-> "NH2" Residue "4 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 75": "OD1" <-> "OD2" Residue "4 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 95": "NH1" <-> "NH2" Residue "4 GLU 102": "OE1" <-> "OE2" Residue "4 ARG 114": "NH1" <-> "NH2" Residue "4 GLU 134": "OE1" <-> "OE2" Residue "4 ARG 148": "NH1" <-> "NH2" Residue "4 ARG 160": "NH1" <-> "NH2" Residue "4 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 215": "NH1" <-> "NH2" Residue "4 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 223": "NH1" <-> "NH2" Residue "5 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 50": "NH1" <-> "NH2" Residue "5 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 75": "OD1" <-> "OD2" Residue "5 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 95": "NH1" <-> "NH2" Residue "5 GLU 102": "OE1" <-> "OE2" Residue "5 ARG 114": "NH1" <-> "NH2" Residue "5 GLU 134": "OE1" <-> "OE2" Residue "5 ARG 148": "NH1" <-> "NH2" Residue "5 ARG 160": "NH1" <-> "NH2" Residue "5 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 215": "NH1" <-> "NH2" Residue "5 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 223": "NH1" <-> "NH2" Residue "6 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 50": "NH1" <-> "NH2" Residue "6 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 75": "OD1" <-> "OD2" Residue "6 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 95": "NH1" <-> "NH2" Residue "6 GLU 102": "OE1" <-> "OE2" Residue "6 ARG 114": "NH1" <-> "NH2" Residue "6 GLU 134": "OE1" <-> "OE2" Residue "6 ARG 148": "NH1" <-> "NH2" Residue "6 ARG 160": "NH1" <-> "NH2" Residue "6 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 215": "NH1" <-> "NH2" Residue "6 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ARG 223": "NH1" <-> "NH2" Residue "7 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 50": "NH1" <-> "NH2" Residue "7 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 75": "OD1" <-> "OD2" Residue "7 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 95": "NH1" <-> "NH2" Residue "7 GLU 102": "OE1" <-> "OE2" Residue "7 ARG 114": "NH1" <-> "NH2" Residue "7 GLU 134": "OE1" <-> "OE2" Residue "7 ARG 148": "NH1" <-> "NH2" Residue "7 ARG 160": "NH1" <-> "NH2" Residue "7 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 215": "NH1" <-> "NH2" Residue "7 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 223": "NH1" <-> "NH2" Residue "8 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 50": "NH1" <-> "NH2" Residue "8 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 75": "OD1" <-> "OD2" Residue "8 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 95": "NH1" <-> "NH2" Residue "8 GLU 102": "OE1" <-> "OE2" Residue "8 ARG 114": "NH1" <-> "NH2" Residue "8 GLU 134": "OE1" <-> "OE2" Residue "8 ARG 148": "NH1" <-> "NH2" Residue "8 ARG 160": "NH1" <-> "NH2" Residue "8 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 215": "NH1" <-> "NH2" Residue "8 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 223": "NH1" <-> "NH2" Residue "9 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 50": "NH1" <-> "NH2" Residue "9 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 75": "OD1" <-> "OD2" Residue "9 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 95": "NH1" <-> "NH2" Residue "9 GLU 102": "OE1" <-> "OE2" Residue "9 ARG 114": "NH1" <-> "NH2" Residue "9 GLU 134": "OE1" <-> "OE2" Residue "9 ARG 148": "NH1" <-> "NH2" Residue "9 ARG 160": "NH1" <-> "NH2" Residue "9 PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 215": "NH1" <-> "NH2" Residue "9 TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 223": "NH1" <-> "NH2" Residue "a PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 50": "NH1" <-> "NH2" Residue "a PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 75": "OD1" <-> "OD2" Residue "a PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 95": "NH1" <-> "NH2" Residue "a GLU 102": "OE1" <-> "OE2" Residue "a ARG 114": "NH1" <-> "NH2" Residue "a GLU 134": "OE1" <-> "OE2" Residue "a ARG 148": "NH1" <-> "NH2" Residue "a ARG 160": "NH1" <-> "NH2" Residue "a PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 215": "NH1" <-> "NH2" Residue "a TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 223": "NH1" <-> "NH2" Residue "b PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 50": "NH1" <-> "NH2" Residue "b PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 75": "OD1" <-> "OD2" Residue "b PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 95": "NH1" <-> "NH2" Residue "b GLU 102": "OE1" <-> "OE2" Residue "b ARG 114": "NH1" <-> "NH2" Residue "b GLU 134": "OE1" <-> "OE2" Residue "b ARG 148": "NH1" <-> "NH2" Residue "b ARG 160": "NH1" <-> "NH2" Residue "b PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 215": "NH1" <-> "NH2" Residue "b TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 223": "NH1" <-> "NH2" Residue "c PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 50": "NH1" <-> "NH2" Residue "c PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 75": "OD1" <-> "OD2" Residue "c PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 95": "NH1" <-> "NH2" Residue "c GLU 102": "OE1" <-> "OE2" Residue "c ARG 114": "NH1" <-> "NH2" Residue "c GLU 134": "OE1" <-> "OE2" Residue "c ARG 148": "NH1" <-> "NH2" Residue "c ARG 160": "NH1" <-> "NH2" Residue "c PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 215": "NH1" <-> "NH2" Residue "c TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 223": "NH1" <-> "NH2" Residue "d PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 50": "NH1" <-> "NH2" Residue "d PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 75": "OD1" <-> "OD2" Residue "d PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 95": "NH1" <-> "NH2" Residue "d GLU 102": "OE1" <-> "OE2" Residue "d ARG 114": "NH1" <-> "NH2" Residue "d GLU 134": "OE1" <-> "OE2" Residue "d ARG 148": "NH1" <-> "NH2" Residue "d ARG 160": "NH1" <-> "NH2" Residue "d PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 215": "NH1" <-> "NH2" Residue "d TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 223": "NH1" <-> "NH2" Residue "e PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 50": "NH1" <-> "NH2" Residue "e PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 75": "OD1" <-> "OD2" Residue "e PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 95": "NH1" <-> "NH2" Residue "e GLU 102": "OE1" <-> "OE2" Residue "e ARG 114": "NH1" <-> "NH2" Residue "e GLU 134": "OE1" <-> "OE2" Residue "e ARG 148": "NH1" <-> "NH2" Residue "e ARG 160": "NH1" <-> "NH2" Residue "e PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 215": "NH1" <-> "NH2" Residue "e TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 223": "NH1" <-> "NH2" Residue "f PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 50": "NH1" <-> "NH2" Residue "f PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 75": "OD1" <-> "OD2" Residue "f PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 95": "NH1" <-> "NH2" Residue "f GLU 102": "OE1" <-> "OE2" Residue "f ARG 114": "NH1" <-> "NH2" Residue "f GLU 134": "OE1" <-> "OE2" Residue "f ARG 148": "NH1" <-> "NH2" Residue "f ARG 160": "NH1" <-> "NH2" Residue "f PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 215": "NH1" <-> "NH2" Residue "f TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 223": "NH1" <-> "NH2" Residue "g PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 50": "NH1" <-> "NH2" Residue "g PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 75": "OD1" <-> "OD2" Residue "g PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 95": "NH1" <-> "NH2" Residue "g GLU 102": "OE1" <-> "OE2" Residue "g ARG 114": "NH1" <-> "NH2" Residue "g GLU 134": "OE1" <-> "OE2" Residue "g ARG 148": "NH1" <-> "NH2" Residue "g ARG 160": "NH1" <-> "NH2" Residue "g PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 215": "NH1" <-> "NH2" Residue "g TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 223": "NH1" <-> "NH2" Residue "h PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 50": "NH1" <-> "NH2" Residue "h PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 75": "OD1" <-> "OD2" Residue "h PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 95": "NH1" <-> "NH2" Residue "h GLU 102": "OE1" <-> "OE2" Residue "h ARG 114": "NH1" <-> "NH2" Residue "h GLU 134": "OE1" <-> "OE2" Residue "h ARG 148": "NH1" <-> "NH2" Residue "h ARG 160": "NH1" <-> "NH2" Residue "h PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 215": "NH1" <-> "NH2" Residue "h TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 223": "NH1" <-> "NH2" Residue "i PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 50": "NH1" <-> "NH2" Residue "i PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 75": "OD1" <-> "OD2" Residue "i PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 95": "NH1" <-> "NH2" Residue "i GLU 102": "OE1" <-> "OE2" Residue "i ARG 114": "NH1" <-> "NH2" Residue "i GLU 134": "OE1" <-> "OE2" Residue "i ARG 148": "NH1" <-> "NH2" Residue "i ARG 160": "NH1" <-> "NH2" Residue "i PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 215": "NH1" <-> "NH2" Residue "i TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 223": "NH1" <-> "NH2" Residue "j PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 50": "NH1" <-> "NH2" Residue "j PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 75": "OD1" <-> "OD2" Residue "j PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 95": "NH1" <-> "NH2" Residue "j GLU 102": "OE1" <-> "OE2" Residue "j ARG 114": "NH1" <-> "NH2" Residue "j GLU 134": "OE1" <-> "OE2" Residue "j ARG 148": "NH1" <-> "NH2" Residue "j ARG 160": "NH1" <-> "NH2" Residue "j PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 215": "NH1" <-> "NH2" Residue "j TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 223": "NH1" <-> "NH2" Residue "k PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 50": "NH1" <-> "NH2" Residue "k PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 75": "OD1" <-> "OD2" Residue "k PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 95": "NH1" <-> "NH2" Residue "k GLU 102": "OE1" <-> "OE2" Residue "k ARG 114": "NH1" <-> "NH2" Residue "k GLU 134": "OE1" <-> "OE2" Residue "k ARG 148": "NH1" <-> "NH2" Residue "k ARG 160": "NH1" <-> "NH2" Residue "k PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 215": "NH1" <-> "NH2" Residue "k TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 223": "NH1" <-> "NH2" Residue "l PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 50": "NH1" <-> "NH2" Residue "l PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 75": "OD1" <-> "OD2" Residue "l PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 95": "NH1" <-> "NH2" Residue "l GLU 102": "OE1" <-> "OE2" Residue "l ARG 114": "NH1" <-> "NH2" Residue "l GLU 134": "OE1" <-> "OE2" Residue "l ARG 148": "NH1" <-> "NH2" Residue "l ARG 160": "NH1" <-> "NH2" Residue "l PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 215": "NH1" <-> "NH2" Residue "l TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 223": "NH1" <-> "NH2" Residue "m PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 50": "NH1" <-> "NH2" Residue "m PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 75": "OD1" <-> "OD2" Residue "m PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 95": "NH1" <-> "NH2" Residue "m GLU 102": "OE1" <-> "OE2" Residue "m ARG 114": "NH1" <-> "NH2" Residue "m GLU 134": "OE1" <-> "OE2" Residue "m ARG 148": "NH1" <-> "NH2" Residue "m ARG 160": "NH1" <-> "NH2" Residue "m PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 215": "NH1" <-> "NH2" Residue "m TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 223": "NH1" <-> "NH2" Residue "n PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 50": "NH1" <-> "NH2" Residue "n PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 75": "OD1" <-> "OD2" Residue "n PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 95": "NH1" <-> "NH2" Residue "n GLU 102": "OE1" <-> "OE2" Residue "n ARG 114": "NH1" <-> "NH2" Residue "n GLU 134": "OE1" <-> "OE2" Residue "n ARG 148": "NH1" <-> "NH2" Residue "n ARG 160": "NH1" <-> "NH2" Residue "n PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 215": "NH1" <-> "NH2" Residue "n TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 223": "NH1" <-> "NH2" Residue "o PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 50": "NH1" <-> "NH2" Residue "o PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 75": "OD1" <-> "OD2" Residue "o PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 95": "NH1" <-> "NH2" Residue "o GLU 102": "OE1" <-> "OE2" Residue "o ARG 114": "NH1" <-> "NH2" Residue "o GLU 134": "OE1" <-> "OE2" Residue "o ARG 148": "NH1" <-> "NH2" Residue "o ARG 160": "NH1" <-> "NH2" Residue "o PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 215": "NH1" <-> "NH2" Residue "o TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 223": "NH1" <-> "NH2" Residue "p PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 50": "NH1" <-> "NH2" Residue "p PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 75": "OD1" <-> "OD2" Residue "p PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 95": "NH1" <-> "NH2" Residue "p GLU 102": "OE1" <-> "OE2" Residue "p ARG 114": "NH1" <-> "NH2" Residue "p GLU 134": "OE1" <-> "OE2" Residue "p ARG 148": "NH1" <-> "NH2" Residue "p ARG 160": "NH1" <-> "NH2" Residue "p PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 215": "NH1" <-> "NH2" Residue "p TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 223": "NH1" <-> "NH2" Residue "q PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 50": "NH1" <-> "NH2" Residue "q PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 75": "OD1" <-> "OD2" Residue "q PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 95": "NH1" <-> "NH2" Residue "q GLU 102": "OE1" <-> "OE2" Residue "q ARG 114": "NH1" <-> "NH2" Residue "q GLU 134": "OE1" <-> "OE2" Residue "q ARG 148": "NH1" <-> "NH2" Residue "q ARG 160": "NH1" <-> "NH2" Residue "q PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 215": "NH1" <-> "NH2" Residue "q TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 223": "NH1" <-> "NH2" Residue "r PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 50": "NH1" <-> "NH2" Residue "r PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 75": "OD1" <-> "OD2" Residue "r PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 95": "NH1" <-> "NH2" Residue "r GLU 102": "OE1" <-> "OE2" Residue "r ARG 114": "NH1" <-> "NH2" Residue "r GLU 134": "OE1" <-> "OE2" Residue "r ARG 148": "NH1" <-> "NH2" Residue "r ARG 160": "NH1" <-> "NH2" Residue "r PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 215": "NH1" <-> "NH2" Residue "r TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 223": "NH1" <-> "NH2" Residue "s PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 50": "NH1" <-> "NH2" Residue "s PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 75": "OD1" <-> "OD2" Residue "s PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 95": "NH1" <-> "NH2" Residue "s GLU 102": "OE1" <-> "OE2" Residue "s ARG 114": "NH1" <-> "NH2" Residue "s GLU 134": "OE1" <-> "OE2" Residue "s ARG 148": "NH1" <-> "NH2" Residue "s ARG 160": "NH1" <-> "NH2" Residue "s PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 215": "NH1" <-> "NH2" Residue "s TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 223": "NH1" <-> "NH2" Residue "t PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 50": "NH1" <-> "NH2" Residue "t PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 75": "OD1" <-> "OD2" Residue "t PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 95": "NH1" <-> "NH2" Residue "t GLU 102": "OE1" <-> "OE2" Residue "t ARG 114": "NH1" <-> "NH2" Residue "t GLU 134": "OE1" <-> "OE2" Residue "t ARG 148": "NH1" <-> "NH2" Residue "t ARG 160": "NH1" <-> "NH2" Residue "t PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 215": "NH1" <-> "NH2" Residue "t TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 223": "NH1" <-> "NH2" Residue "v PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 50": "NH1" <-> "NH2" Residue "v PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 75": "OD1" <-> "OD2" Residue "v PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 95": "NH1" <-> "NH2" Residue "v GLU 102": "OE1" <-> "OE2" Residue "v ARG 114": "NH1" <-> "NH2" Residue "v GLU 134": "OE1" <-> "OE2" Residue "v ARG 148": "NH1" <-> "NH2" Residue "v ARG 160": "NH1" <-> "NH2" Residue "v PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 215": "NH1" <-> "NH2" Residue "v TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 223": "NH1" <-> "NH2" Residue "w PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 50": "NH1" <-> "NH2" Residue "w PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 75": "OD1" <-> "OD2" Residue "w PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 95": "NH1" <-> "NH2" Residue "w GLU 102": "OE1" <-> "OE2" Residue "w ARG 114": "NH1" <-> "NH2" Residue "w GLU 134": "OE1" <-> "OE2" Residue "w ARG 148": "NH1" <-> "NH2" Residue "w ARG 160": "NH1" <-> "NH2" Residue "w PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 215": "NH1" <-> "NH2" Residue "w TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 223": "NH1" <-> "NH2" Residue "x PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 50": "NH1" <-> "NH2" Residue "x PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 75": "OD1" <-> "OD2" Residue "x PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 95": "NH1" <-> "NH2" Residue "x GLU 102": "OE1" <-> "OE2" Residue "x ARG 114": "NH1" <-> "NH2" Residue "x GLU 134": "OE1" <-> "OE2" Residue "x ARG 148": "NH1" <-> "NH2" Residue "x ARG 160": "NH1" <-> "NH2" Residue "x PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 215": "NH1" <-> "NH2" Residue "x TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 223": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 101400 Number of models: 1 Model: "" Number of chains: 60 Chain: "u" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "A" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "B" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "C" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "D" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "E" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "F" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "G" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "H" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "I" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "J" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "K" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "L" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "M" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "N" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "O" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "P" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "Q" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "R" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "S" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "T" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "U" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "V" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "W" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "X" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "Y" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "Z" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "0" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "1" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "2" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "3" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "4" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "5" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "6" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "7" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "8" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "9" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "a" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "b" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "c" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "d" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "e" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "f" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "g" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "h" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "i" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "j" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "k" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "l" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "m" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "n" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "o" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "p" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "q" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "r" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "s" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "t" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "v" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "w" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Chain: "x" Number of atoms: 1690 Number of conformers: 1 Conformer: "" Number of residues, atoms: 201, 1690 Classifications: {'peptide': 201} Link IDs: {'PTRANS': 16, 'TRANS': 184} Time building chain proxies: 37.25, per 1000 atoms: 0.37 Number of scatterers: 101400 At special positions: 0 Unit cell: (212.35, 212.35, 212.35, 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 17280 8.00 N 18060 7.00 C 66000 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: 26.87 Conformation dependent library (CDL) restraints added in 12.5 seconds 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 22560 Finding SS restraints... Secondary structure from input PDB file: 120 helices and 0 sheets defined 6.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.29 Creating SS restraints... Processing helix chain 'u' and resid 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 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 32 through 40 Processing helix chain 'x' and resid 74 through 76 No H-bonds generated for 'chain 'x' and resid 74 through 76' 300 hydrogen bonds defined for protein. 900 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 16.85 Time building geometry restraints manager: 29.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 31908 1.34 - 1.45: 19920 1.45 - 1.57: 53052 1.57 - 1.68: 0 1.68 - 1.80: 120 Bond restraints: 105000 Sorted by residual: bond pdb=" CB VAL Q 99 " pdb=" CG2 VAL Q 99 " ideal model delta sigma weight residual 1.521 1.469 0.052 3.30e-02 9.18e+02 2.51e+00 bond pdb=" CB VAL 9 99 " pdb=" CG2 VAL 9 99 " ideal model delta sigma weight residual 1.521 1.469 0.052 3.30e-02 9.18e+02 2.51e+00 bond pdb=" CB VAL K 99 " pdb=" CG2 VAL K 99 " ideal model delta sigma weight residual 1.521 1.469 0.052 3.30e-02 9.18e+02 2.51e+00 bond pdb=" CB VAL D 99 " pdb=" CG2 VAL D 99 " ideal model delta sigma weight residual 1.521 1.469 0.052 3.30e-02 9.18e+02 2.51e+00 bond pdb=" CB VAL E 99 " pdb=" CG2 VAL E 99 " ideal model delta sigma weight residual 1.521 1.469 0.052 3.30e-02 9.18e+02 2.51e+00 ... (remaining 104995 not shown) Histogram of bond angle deviations from ideal: 100.46 - 107.18: 4980 107.18 - 113.90: 52488 113.90 - 120.62: 42360 120.62 - 127.33: 41376 127.33 - 134.05: 1596 Bond angle restraints: 142800 Sorted by residual: angle pdb=" N THR 0 153 " pdb=" CA THR 0 153 " pdb=" C THR 0 153 " ideal model delta sigma weight residual 109.81 118.41 -8.60 2.21e+00 2.05e-01 1.52e+01 angle pdb=" N THR 3 153 " pdb=" CA THR 3 153 " pdb=" C THR 3 153 " ideal model delta sigma weight residual 109.81 118.41 -8.60 2.21e+00 2.05e-01 1.52e+01 angle pdb=" N THR q 153 " pdb=" CA THR q 153 " pdb=" C THR q 153 " ideal model delta sigma weight residual 109.81 118.41 -8.60 2.21e+00 2.05e-01 1.52e+01 angle pdb=" N THR H 153 " pdb=" CA THR H 153 " pdb=" C THR H 153 " ideal model delta sigma weight residual 109.81 118.41 -8.60 2.21e+00 2.05e-01 1.52e+01 angle pdb=" N THR v 153 " pdb=" CA THR v 153 " pdb=" C THR v 153 " ideal model delta sigma weight residual 109.81 118.41 -8.60 2.21e+00 2.05e-01 1.52e+01 ... (remaining 142795 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.04: 52188 14.04 - 28.07: 6072 28.07 - 42.11: 2520 42.11 - 56.15: 120 56.15 - 70.19: 60 Dihedral angle restraints: 60960 sinusoidal: 25680 harmonic: 35280 Sorted by residual: dihedral pdb=" CA THR t 153 " pdb=" C THR t 153 " pdb=" N PRO t 154 " pdb=" CA PRO t 154 " ideal model delta harmonic sigma weight residual 180.00 142.73 37.27 0 5.00e+00 4.00e-02 5.56e+01 dihedral pdb=" CA THR G 153 " pdb=" C THR G 153 " pdb=" N PRO G 154 " pdb=" CA PRO G 154 " ideal model delta harmonic sigma weight residual 180.00 142.73 37.27 0 5.00e+00 4.00e-02 5.56e+01 dihedral pdb=" CA THR p 153 " pdb=" C THR p 153 " pdb=" N PRO p 154 " pdb=" CA PRO p 154 " ideal model delta harmonic sigma weight residual 180.00 142.73 37.27 0 5.00e+00 4.00e-02 5.56e+01 ... (remaining 60957 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 8196 0.035 - 0.071: 3756 0.071 - 0.106: 1320 0.106 - 0.141: 588 0.141 - 0.176: 120 Chirality restraints: 13980 Sorted by residual: chirality pdb=" CB VAL J 52 " pdb=" CA VAL J 52 " pdb=" CG1 VAL J 52 " pdb=" CG2 VAL J 52 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 7.78e-01 chirality pdb=" CB VAL X 52 " pdb=" CA VAL X 52 " pdb=" CG1 VAL X 52 " pdb=" CG2 VAL X 52 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 7.78e-01 chirality pdb=" CB VAL i 52 " pdb=" CA VAL i 52 " pdb=" CG1 VAL i 52 " pdb=" CG2 VAL i 52 " both_signs ideal model delta sigma weight residual False -2.63 -2.45 -0.18 2.00e-01 2.50e+01 7.78e-01 ... (remaining 13977 not shown) Planarity restraints: 18780 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR q 153 " 0.055 5.00e-02 4.00e+02 8.36e-02 1.12e+01 pdb=" N PRO q 154 " -0.145 5.00e-02 4.00e+02 pdb=" CA PRO q 154 " 0.042 5.00e-02 4.00e+02 pdb=" CD PRO q 154 " 0.047 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR 3 153 " 0.055 5.00e-02 4.00e+02 8.36e-02 1.12e+01 pdb=" N PRO 3 154 " -0.145 5.00e-02 4.00e+02 pdb=" CA PRO 3 154 " 0.042 5.00e-02 4.00e+02 pdb=" CD PRO 3 154 " 0.047 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR B 153 " -0.055 5.00e-02 4.00e+02 8.36e-02 1.12e+01 pdb=" N PRO B 154 " 0.145 5.00e-02 4.00e+02 pdb=" CA PRO B 154 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO B 154 " -0.047 5.00e-02 4.00e+02 ... (remaining 18777 not shown) Histogram of nonbonded interaction distances: 0.83 - 1.64: 240 1.64 - 2.46: 600 2.46 - 3.27: 95550 3.27 - 4.09: 277110 4.09 - 4.90: 504684 Warning: very small nonbonded interaction distances. Nonbonded interactions: 878184 Sorted by model distance: nonbonded pdb=" CE1 TYR n 93 " pdb=" OD2 ASP x 124 " model vdw 0.825 3.340 nonbonded pdb=" CE1 TYR K 93 " pdb=" OD2 ASP 9 124 " model vdw 0.825 3.340 nonbonded pdb=" CE1 TYR D 93 " pdb=" OD2 ASP 5 124 " model vdw 0.825 3.340 nonbonded pdb=" CE1 TYR Q 93 " pdb=" OD2 ASP n 124 " model vdw 0.825 3.340 nonbonded pdb=" OD2 ASP Q 124 " pdb=" CE1 TYR x 93 " model vdw 0.825 3.340 ... (remaining 878179 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 individual isotropic 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: 0.470 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.090 Extract box with map and model: 6.270 Check model and map are aligned: 1.120 Set scattering table: 0.710 Process input model: 168.140 Find NCS groups from input model: 5.090 Set up NCS constraints: 1.300 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 194.420 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8166 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 : 0.006 0.052 105000 Z= 0.380 Angle : 0.828 8.603 142800 Z= 0.480 Chirality : 0.049 0.176 13980 Planarity : 0.008 0.084 18780 Dihedral : 13.255 70.186 38400 Min Nonbonded Distance : 0.825 Molprobity Statistics. All-atom Clashscore : 8.90 Ramachandran Plot: Outliers : 0.50 % Allowed : 5.53 % Favored : 93.97 % Rotamer: Outliers : 0.00 % Allowed : 5.65 % Favored : 94.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: -3.71 (0.06), residues: 11940 helix: -4.58 (0.05), residues: 660 sheet: -2.21 (0.07), residues: 4440 loop : -2.43 (0.06), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP Z 156 HIS 0.005 0.002 HIS v 158 PHE 0.018 0.002 PHE p 175 TYR 0.011 0.002 TYR E 210 ARG 0.008 0.001 ARG 0 114 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1650 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1650 time to evaluate : 8.712 Fit side-chains REVERT: u 34 ARG cc_start: 0.6537 (mtt-85) cc_final: 0.4617 (mmm160) REVERT: u 102 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7642 (mt-10) REVERT: A 203 MET cc_start: 0.8634 (mtt) cc_final: 0.8094 (mtt) REVERT: B 64 SER cc_start: 0.8419 (m) cc_final: 0.8146 (p) REVERT: B 100 LYS cc_start: 0.9052 (ttmt) cc_final: 0.8849 (ttpt) REVERT: B 102 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7514 (mt-10) REVERT: B 195 GLN cc_start: 0.7990 (pt0) cc_final: 0.7774 (mt0) REVERT: C 36 ARG cc_start: 0.7230 (mtm-85) cc_final: 0.7025 (mtp180) REVERT: C 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7323 (mmm160) REVERT: D 40 LYS cc_start: 0.7944 (ttpp) cc_final: 0.7631 (ttpt) REVERT: D 64 SER cc_start: 0.8307 (m) cc_final: 0.8048 (t) REVERT: D 221 GLN cc_start: 0.8906 (tt0) cc_final: 0.8678 (tt0) REVERT: E 40 LYS cc_start: 0.7945 (ttpp) cc_final: 0.7628 (ttpt) REVERT: E 64 SER cc_start: 0.8302 (m) cc_final: 0.8042 (t) REVERT: E 221 GLN cc_start: 0.8918 (tt0) cc_final: 0.8699 (tt0) REVERT: F 34 ARG cc_start: 0.6535 (mtt-85) cc_final: 0.4612 (mmm160) REVERT: G 203 MET cc_start: 0.8635 (mtt) cc_final: 0.8099 (mtt) REVERT: H 64 SER cc_start: 0.8414 (m) cc_final: 0.8143 (p) REVERT: H 100 LYS cc_start: 0.9041 (ttmt) cc_final: 0.8840 (ttpt) REVERT: H 102 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7495 (mt-10) REVERT: H 195 GLN cc_start: 0.8004 (pt0) cc_final: 0.7781 (mt0) REVERT: I 36 ARG cc_start: 0.7225 (mtm-85) cc_final: 0.7019 (mtp180) REVERT: I 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7326 (mmm160) REVERT: J 38 ARG cc_start: 0.7555 (mtp-110) cc_final: 0.7328 (mmm160) REVERT: K 40 LYS cc_start: 0.7939 (ttpp) cc_final: 0.7627 (ttpt) REVERT: K 64 SER cc_start: 0.8302 (m) cc_final: 0.8043 (t) REVERT: K 221 GLN cc_start: 0.8925 (tt0) cc_final: 0.8714 (tt0) REVERT: L 34 ARG cc_start: 0.6542 (mtt-85) cc_final: 0.4624 (mmm160) REVERT: M 203 MET cc_start: 0.8633 (mtt) cc_final: 0.8090 (mtt) REVERT: N 64 SER cc_start: 0.8416 (m) cc_final: 0.8140 (p) REVERT: N 102 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7510 (mt-10) REVERT: N 195 GLN cc_start: 0.7987 (pt0) cc_final: 0.7776 (mt0) REVERT: O 64 SER cc_start: 0.8413 (m) cc_final: 0.8137 (p) REVERT: O 102 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7502 (mt-10) REVERT: O 195 GLN cc_start: 0.7998 (pt0) cc_final: 0.7787 (mt0) REVERT: P 36 ARG cc_start: 0.7229 (mtm-85) cc_final: 0.7022 (mtp180) REVERT: P 38 ARG cc_start: 0.7559 (mtp-110) cc_final: 0.7327 (mmm160) REVERT: Q 40 LYS cc_start: 0.7946 (ttpp) cc_final: 0.7629 (ttpt) REVERT: Q 64 SER cc_start: 0.8305 (m) cc_final: 0.8046 (t) REVERT: Q 221 GLN cc_start: 0.8911 (tt0) cc_final: 0.8707 (tt0) REVERT: R 34 ARG cc_start: 0.6535 (mtt-85) cc_final: 0.4615 (mmm160) REVERT: S 203 MET cc_start: 0.8631 (mtt) cc_final: 0.8087 (mtt) REVERT: T 40 LYS cc_start: 0.7939 (ttpp) cc_final: 0.7626 (ttpt) REVERT: T 64 SER cc_start: 0.8302 (m) cc_final: 0.8043 (t) REVERT: T 221 GLN cc_start: 0.8925 (tt0) cc_final: 0.8714 (tt0) REVERT: U 34 ARG cc_start: 0.6542 (mtt-85) cc_final: 0.4624 (mmm160) REVERT: V 203 MET cc_start: 0.8633 (mtt) cc_final: 0.8089 (mtt) REVERT: W 64 SER cc_start: 0.8416 (m) cc_final: 0.8140 (p) REVERT: W 102 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7509 (mt-10) REVERT: W 195 GLN cc_start: 0.7987 (pt0) cc_final: 0.7776 (mt0) REVERT: X 38 ARG cc_start: 0.7555 (mtp-110) cc_final: 0.7328 (mmm160) REVERT: Y 34 ARG cc_start: 0.6535 (mtt-85) cc_final: 0.4612 (mmm160) REVERT: Z 203 MET cc_start: 0.8635 (mtt) cc_final: 0.8099 (mtt) REVERT: 0 64 SER cc_start: 0.8414 (m) cc_final: 0.8143 (p) REVERT: 0 100 LYS cc_start: 0.9041 (ttmt) cc_final: 0.8840 (ttpt) REVERT: 0 102 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7495 (mt-10) REVERT: 0 195 GLN cc_start: 0.8004 (pt0) cc_final: 0.7781 (mt0) REVERT: 1 36 ARG cc_start: 0.7225 (mtm-85) cc_final: 0.7019 (mtp180) REVERT: 1 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7326 (mmm160) REVERT: 2 40 LYS cc_start: 0.7945 (ttpp) cc_final: 0.7629 (ttpt) REVERT: 2 64 SER cc_start: 0.8302 (m) cc_final: 0.8042 (t) REVERT: 2 221 GLN cc_start: 0.8918 (tt0) cc_final: 0.8699 (tt0) REVERT: 3 64 SER cc_start: 0.8416 (m) cc_final: 0.8140 (p) REVERT: 3 102 GLU cc_start: 0.7761 (mt-10) cc_final: 0.7509 (mt-10) REVERT: 3 195 GLN cc_start: 0.7987 (pt0) cc_final: 0.7776 (mt0) REVERT: 4 38 ARG cc_start: 0.7555 (mtp-110) cc_final: 0.7328 (mmm160) REVERT: 5 40 LYS cc_start: 0.7939 (ttpp) cc_final: 0.7627 (ttpt) REVERT: 5 64 SER cc_start: 0.8302 (m) cc_final: 0.8043 (t) REVERT: 5 221 GLN cc_start: 0.8925 (tt0) cc_final: 0.8714 (tt0) REVERT: 6 34 ARG cc_start: 0.6542 (mtt-85) cc_final: 0.4624 (mmm160) REVERT: 7 203 MET cc_start: 0.8633 (mtt) cc_final: 0.8090 (mtt) REVERT: 8 36 ARG cc_start: 0.7225 (mtm-85) cc_final: 0.7019 (mtp180) REVERT: 8 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7326 (mmm160) REVERT: 9 40 LYS cc_start: 0.7945 (ttpp) cc_final: 0.7629 (ttpt) REVERT: 9 64 SER cc_start: 0.8302 (m) cc_final: 0.8042 (t) REVERT: 9 221 GLN cc_start: 0.8918 (tt0) cc_final: 0.8699 (tt0) REVERT: a 34 ARG cc_start: 0.6535 (mtt-85) cc_final: 0.4612 (mmm160) REVERT: b 203 MET cc_start: 0.8635 (mtt) cc_final: 0.8099 (mtt) REVERT: c 64 SER cc_start: 0.8414 (m) cc_final: 0.8143 (p) REVERT: c 100 LYS cc_start: 0.9041 (ttmt) cc_final: 0.8840 (ttpt) REVERT: c 102 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7495 (mt-10) REVERT: c 195 GLN cc_start: 0.8004 (pt0) cc_final: 0.7781 (mt0) REVERT: d 64 SER cc_start: 0.8419 (m) cc_final: 0.8146 (p) REVERT: d 100 LYS cc_start: 0.9052 (ttmt) cc_final: 0.8849 (ttpt) REVERT: d 102 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7514 (mt-10) REVERT: d 195 GLN cc_start: 0.7990 (pt0) cc_final: 0.7774 (mt0) REVERT: e 36 ARG cc_start: 0.7230 (mtm-85) cc_final: 0.7025 (mtp180) REVERT: e 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7323 (mmm160) REVERT: f 40 LYS cc_start: 0.7944 (ttpp) cc_final: 0.7632 (ttpt) REVERT: f 64 SER cc_start: 0.8307 (m) cc_final: 0.8048 (t) REVERT: f 221 GLN cc_start: 0.8906 (tt0) cc_final: 0.8677 (tt0) REVERT: g 34 ARG cc_start: 0.6537 (mtt-85) cc_final: 0.4617 (mmm160) REVERT: g 102 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7642 (mt-10) REVERT: h 203 MET cc_start: 0.8634 (mtt) cc_final: 0.8094 (mtt) REVERT: i 36 ARG cc_start: 0.7230 (mtm-85) cc_final: 0.7025 (mtp180) REVERT: i 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7323 (mmm160) REVERT: j 40 LYS cc_start: 0.7944 (ttpp) cc_final: 0.7631 (ttpt) REVERT: j 64 SER cc_start: 0.8307 (m) cc_final: 0.8048 (t) REVERT: j 221 GLN cc_start: 0.8906 (tt0) cc_final: 0.8677 (tt0) REVERT: k 34 ARG cc_start: 0.6537 (mtt-85) cc_final: 0.4617 (mmm160) REVERT: k 102 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7642 (mt-10) REVERT: l 203 MET cc_start: 0.8634 (mtt) cc_final: 0.8094 (mtt) REVERT: m 64 SER cc_start: 0.8419 (m) cc_final: 0.8146 (p) REVERT: m 100 LYS cc_start: 0.9052 (ttmt) cc_final: 0.8849 (ttpt) REVERT: m 102 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7514 (mt-10) REVERT: m 195 GLN cc_start: 0.7990 (pt0) cc_final: 0.7774 (mt0) REVERT: n 40 LYS cc_start: 0.7946 (ttpp) cc_final: 0.7629 (ttpt) REVERT: n 64 SER cc_start: 0.8305 (m) cc_final: 0.8046 (t) REVERT: n 221 GLN cc_start: 0.8911 (tt0) cc_final: 0.8707 (tt0) REVERT: o 34 ARG cc_start: 0.6535 (mtt-85) cc_final: 0.4615 (mmm160) REVERT: p 203 MET cc_start: 0.8631 (mtt) cc_final: 0.8087 (mtt) REVERT: q 64 SER cc_start: 0.8413 (m) cc_final: 0.8137 (p) REVERT: q 102 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7502 (mt-10) REVERT: q 195 GLN cc_start: 0.7998 (pt0) cc_final: 0.7787 (mt0) REVERT: r 36 ARG cc_start: 0.7229 (mtm-85) cc_final: 0.7022 (mtp180) REVERT: r 38 ARG cc_start: 0.7559 (mtp-110) cc_final: 0.7327 (mmm160) REVERT: s 34 ARG cc_start: 0.6535 (mtt-85) cc_final: 0.4615 (mmm160) REVERT: t 203 MET cc_start: 0.8631 (mtt) cc_final: 0.8087 (mtt) REVERT: v 64 SER cc_start: 0.8413 (m) cc_final: 0.8137 (p) REVERT: v 102 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7502 (mt-10) REVERT: v 195 GLN cc_start: 0.7998 (pt0) cc_final: 0.7787 (mt0) REVERT: w 36 ARG cc_start: 0.7229 (mtm-85) cc_final: 0.7022 (mtp180) REVERT: w 38 ARG cc_start: 0.7559 (mtp-110) cc_final: 0.7327 (mmm160) REVERT: x 40 LYS cc_start: 0.7946 (ttpp) cc_final: 0.7629 (ttpt) REVERT: x 64 SER cc_start: 0.8305 (m) cc_final: 0.8046 (t) REVERT: x 221 GLN cc_start: 0.8911 (tt0) cc_final: 0.8707 (tt0) outliers start: 0 outliers final: 0 residues processed: 1650 average time/residue: 1.9301 time to fit residues: 4271.1201 Evaluate side-chains 1203 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1203 time to evaluate : 8.612 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1013 optimal weight: 1.9990 chunk 909 optimal weight: 3.9990 chunk 504 optimal weight: 7.9990 chunk 310 optimal weight: 20.0000 chunk 613 optimal weight: 9.9990 chunk 485 optimal weight: 9.9990 chunk 940 optimal weight: 30.0000 chunk 363 optimal weight: 20.0000 chunk 571 optimal weight: 4.9990 chunk 700 optimal weight: 30.0000 chunk 1089 optimal weight: 20.0000 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 69 HIS u 176 GLN u 179 ASN u 181 GLN u 211 ASN ** u 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 45 ASN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 69 HIS ** A 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 179 ASN A 211 ASN ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 ASN B 51 GLN B 176 GLN ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 211 ASN B 213 GLN C 51 GLN C 171 ASN C 176 GLN C 179 ASN C 181 GLN C 211 ASN C 221 GLN D 51 GLN D 176 GLN D 181 GLN D 190 GLN D 211 ASN D 213 GLN E 51 GLN E 176 GLN E 181 GLN E 190 GLN E 211 ASN E 213 GLN F 69 HIS F 176 GLN F 179 ASN F 181 GLN F 211 ASN ** F 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 45 ASN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 69 HIS ** G 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 179 ASN G 211 ASN ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 ASN H 51 GLN H 176 GLN ** H 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 211 ASN H 213 GLN I 51 GLN I 171 ASN I 176 GLN I 179 ASN I 181 GLN I 211 ASN I 221 GLN J 51 GLN J 171 ASN J 176 GLN J 179 ASN J 181 GLN J 211 ASN J 221 GLN K 51 GLN K 176 GLN K 181 GLN K 190 GLN K 211 ASN K 213 GLN L 69 HIS L 176 GLN L 179 ASN L 181 GLN L 211 ASN ** L 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 45 ASN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 69 HIS ** M 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 ASN M 211 ASN ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN N 51 GLN N 176 GLN ** N 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 211 ASN N 213 GLN O 45 ASN O 51 GLN O 176 GLN ** O 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 211 ASN O 213 GLN P 51 GLN P 171 ASN P 176 GLN P 179 ASN P 181 GLN P 211 ASN P 221 GLN Q 51 GLN Q 176 GLN Q 181 GLN Q 190 GLN Q 211 ASN Q 213 GLN R 69 HIS R 176 GLN R 179 ASN R 181 GLN R 211 ASN S 45 ASN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 69 HIS ** S 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 179 ASN S 211 ASN ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 51 GLN T 176 GLN T 181 GLN T 190 GLN T 211 ASN T 213 GLN U 69 HIS U 176 GLN U 179 ASN U 181 GLN U 211 ASN ** U 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 45 ASN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 69 HIS ** V 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 179 ASN V 211 ASN ** V 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 45 ASN W 51 GLN W 176 GLN ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 211 ASN W 213 GLN X 51 GLN X 171 ASN X 176 GLN X 179 ASN X 181 GLN X 211 ASN X 221 GLN Y 69 HIS Y 176 GLN Y 179 ASN Y 181 GLN Y 211 ASN ** Y 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 41 ASN Z 45 ASN ** Z 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 69 HIS ** Z 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 179 ASN Z 211 ASN ** Z 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 45 ASN 0 51 GLN 0 176 GLN ** 0 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 211 ASN 0 213 GLN 1 51 GLN 1 171 ASN 1 176 GLN 1 179 ASN 1 181 GLN 1 211 ASN 1 221 GLN 2 51 GLN 2 176 GLN 2 181 GLN 2 190 GLN 2 211 ASN 2 213 GLN 3 45 ASN 3 51 GLN 3 176 GLN ** 3 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 211 ASN 3 213 GLN 4 51 GLN 4 171 ASN 4 176 GLN 4 179 ASN 4 181 GLN 4 211 ASN 4 221 GLN 5 51 GLN 5 176 GLN 5 181 GLN 5 190 GLN 5 211 ASN 5 213 GLN 6 69 HIS 6 176 GLN 6 179 ASN 6 181 GLN 6 211 ASN 7 45 ASN ** 7 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 69 HIS ** 7 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 179 ASN 7 211 ASN ** 7 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 51 GLN 8 171 ASN 8 176 GLN 8 179 ASN 8 181 GLN 8 211 ASN 8 221 GLN 9 51 GLN 9 176 GLN 9 181 GLN 9 190 GLN 9 211 ASN 9 213 GLN a 69 HIS a 176 GLN a 179 ASN a 181 GLN a 211 ASN ** a 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 45 ASN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 69 HIS ** b 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 179 ASN b 211 ASN ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 ASN c 51 GLN c 176 GLN ** c 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 211 ASN c 213 GLN d 45 ASN d 51 GLN d 176 GLN ** d 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 211 ASN d 213 GLN e 171 ASN e 176 GLN e 179 ASN e 181 GLN e 211 ASN e 221 GLN f 51 GLN f 176 GLN f 181 GLN f 190 GLN f 211 ASN f 213 GLN g 69 HIS g 176 GLN g 179 ASN g 181 GLN g 211 ASN ** g 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 45 ASN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 69 HIS ** h 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 179 ASN h 211 ASN ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 51 GLN i 171 ASN i 176 GLN i 179 ASN i 181 GLN i 211 ASN i 221 GLN j 51 GLN j 176 GLN j 181 GLN j 190 GLN j 211 ASN j 213 GLN k 69 HIS k 176 GLN k 179 ASN k 181 GLN k 211 ASN ** k 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 45 ASN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 69 HIS ** l 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 179 ASN l 211 ASN ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 ASN m 51 GLN m 176 GLN ** m 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 211 ASN m 213 GLN n 51 GLN n 176 GLN n 181 GLN n 190 GLN n 211 ASN n 213 GLN o 69 HIS o 176 GLN o 179 ASN o 181 GLN o 211 ASN ** o 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 45 ASN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 69 HIS ** p 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 179 ASN p 211 ASN ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 45 ASN q 51 GLN q 176 GLN ** q 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 211 ASN q 213 GLN r 51 GLN r 171 ASN r 176 GLN r 179 ASN r 181 GLN r 211 ASN r 221 GLN s 69 HIS s 176 GLN s 179 ASN s 181 GLN s 211 ASN ** s 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 45 ASN ** t 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 69 HIS ** t 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 179 ASN t 211 ASN ** t 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 45 ASN v 51 GLN v 176 GLN ** v 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 211 ASN v 213 GLN w 51 GLN w 171 ASN w 176 GLN w 179 ASN w 181 GLN w 211 ASN w 221 GLN x 51 GLN x 176 GLN x 181 GLN x 190 GLN x 211 ASN x 213 GLN Total number of N/Q/H flips: 324 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.1800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 105000 Z= 0.417 Angle : 0.659 9.877 142800 Z= 0.329 Chirality : 0.045 0.168 13980 Planarity : 0.007 0.096 18780 Dihedral : 5.984 37.264 13740 Min Nonbonded Distance : 2.238 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.82 % Favored : 95.68 % Rotamer: Outliers : 4.63 % Allowed : 13.06 % Favored : 82.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 6.25 % 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: -3.32 (0.07), residues: 11940 helix: -3.62 (0.09), residues: 660 sheet: -2.04 (0.06), residues: 4860 loop : -2.14 (0.07), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 156 HIS 0.005 0.002 HIS x 149 PHE 0.020 0.002 PHE R 175 TYR 0.020 0.002 TYR x 161 ARG 0.006 0.001 ARG d 106 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1956 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 492 poor density : 1464 time to evaluate : 8.972 Fit side-chains REVERT: u 34 ARG cc_start: 0.6362 (mtt-85) cc_final: 0.4501 (mmm160) REVERT: u 102 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7629 (mt-10) REVERT: u 171 ASN cc_start: 0.7620 (t0) cc_final: 0.7318 (t0) REVERT: A 181 GLN cc_start: 0.7727 (OUTLIER) cc_final: 0.6724 (tp40) REVERT: A 190 GLN cc_start: 0.8151 (tm130) cc_final: 0.7639 (tm-30) REVERT: A 203 MET cc_start: 0.8621 (mtt) cc_final: 0.7932 (mtt) REVERT: A 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8426 (m-80) REVERT: B 34 ARG cc_start: 0.5888 (mtt-85) cc_final: 0.4256 (tpt170) REVERT: B 64 SER cc_start: 0.8321 (m) cc_final: 0.8080 (t) REVERT: B 195 GLN cc_start: 0.8187 (pt0) cc_final: 0.7927 (mt0) REVERT: B 211 ASN cc_start: 0.7774 (OUTLIER) cc_final: 0.7548 (t0) REVERT: B 224 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: C 38 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.7325 (mmm160) REVERT: D 208 GLU cc_start: 0.7094 (mt-10) cc_final: 0.6713 (mp0) REVERT: D 211 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7460 (m-40) REVERT: E 208 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6711 (mp0) REVERT: E 211 ASN cc_start: 0.7903 (OUTLIER) cc_final: 0.7479 (m-40) REVERT: F 34 ARG cc_start: 0.6362 (mtt-85) cc_final: 0.4500 (mmm160) REVERT: F 171 ASN cc_start: 0.7620 (t0) cc_final: 0.7320 (t0) REVERT: G 181 GLN cc_start: 0.7729 (OUTLIER) cc_final: 0.6710 (tp40) REVERT: G 190 GLN cc_start: 0.8145 (tm130) cc_final: 0.7630 (tm-30) REVERT: G 203 MET cc_start: 0.8620 (mtt) cc_final: 0.7937 (mtt) REVERT: G 228 PHE cc_start: 0.8676 (m-80) cc_final: 0.8425 (m-80) REVERT: H 34 ARG cc_start: 0.5901 (mtt-85) cc_final: 0.4267 (tpt170) REVERT: H 64 SER cc_start: 0.8317 (m) cc_final: 0.8082 (t) REVERT: H 195 GLN cc_start: 0.8197 (pt0) cc_final: 0.7934 (mt0) REVERT: H 211 ASN cc_start: 0.7762 (OUTLIER) cc_final: 0.7548 (t0) REVERT: H 224 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7794 (tp30) REVERT: I 38 ARG cc_start: 0.7554 (mtp-110) cc_final: 0.7328 (mmm160) REVERT: J 38 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.7320 (mmm160) REVERT: K 208 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6710 (mp0) REVERT: K 211 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7467 (m-40) REVERT: L 34 ARG cc_start: 0.6366 (mtt-85) cc_final: 0.4508 (mmm160) REVERT: L 171 ASN cc_start: 0.7620 (t0) cc_final: 0.7318 (t0) REVERT: M 181 GLN cc_start: 0.7721 (OUTLIER) cc_final: 0.6714 (tp40) REVERT: M 190 GLN cc_start: 0.8159 (tm130) cc_final: 0.7649 (tm-30) REVERT: M 203 MET cc_start: 0.8621 (mtt) cc_final: 0.7931 (mtt) REVERT: M 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8428 (m-80) REVERT: N 34 ARG cc_start: 0.5889 (mtt-85) cc_final: 0.4257 (tpt170) REVERT: N 64 SER cc_start: 0.8317 (m) cc_final: 0.8081 (t) REVERT: N 195 GLN cc_start: 0.8187 (pt0) cc_final: 0.7930 (mt0) REVERT: N 211 ASN cc_start: 0.7763 (OUTLIER) cc_final: 0.7547 (t0) REVERT: N 224 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7797 (tp30) REVERT: O 34 ARG cc_start: 0.5893 (mtt-85) cc_final: 0.4261 (tpt170) REVERT: O 64 SER cc_start: 0.8317 (m) cc_final: 0.8075 (t) REVERT: O 195 GLN cc_start: 0.8193 (pt0) cc_final: 0.7939 (mt0) REVERT: O 211 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7553 (t0) REVERT: O 224 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: P 38 ARG cc_start: 0.7553 (mtp-110) cc_final: 0.7323 (mmm160) REVERT: Q 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6712 (mp0) REVERT: Q 211 ASN cc_start: 0.7901 (OUTLIER) cc_final: 0.7465 (m-40) REVERT: R 34 ARG cc_start: 0.6359 (mtt-85) cc_final: 0.4493 (mmm160) REVERT: R 171 ASN cc_start: 0.7626 (t0) cc_final: 0.7324 (t0) REVERT: S 181 GLN cc_start: 0.7730 (OUTLIER) cc_final: 0.6718 (tp40) REVERT: S 190 GLN cc_start: 0.8148 (tm130) cc_final: 0.7634 (tm-30) REVERT: S 203 MET cc_start: 0.8616 (mtt) cc_final: 0.7924 (mtt) REVERT: S 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8429 (m-80) REVERT: T 208 GLU cc_start: 0.7099 (mt-10) cc_final: 0.6710 (mp0) REVERT: T 211 ASN cc_start: 0.7897 (OUTLIER) cc_final: 0.7472 (m-40) REVERT: U 34 ARG cc_start: 0.6366 (mtt-85) cc_final: 0.4508 (mmm160) REVERT: U 171 ASN cc_start: 0.7620 (t0) cc_final: 0.7318 (t0) REVERT: V 181 GLN cc_start: 0.7721 (OUTLIER) cc_final: 0.6713 (tp40) REVERT: V 190 GLN cc_start: 0.8158 (tm130) cc_final: 0.7649 (tm-30) REVERT: V 203 MET cc_start: 0.8621 (mtt) cc_final: 0.7931 (mtt) REVERT: V 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8428 (m-80) REVERT: W 34 ARG cc_start: 0.5889 (mtt-85) cc_final: 0.4258 (tpt170) REVERT: W 64 SER cc_start: 0.8317 (m) cc_final: 0.8081 (t) REVERT: W 195 GLN cc_start: 0.8187 (pt0) cc_final: 0.7930 (mt0) REVERT: W 211 ASN cc_start: 0.7763 (OUTLIER) cc_final: 0.7547 (t0) REVERT: W 224 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7797 (tp30) REVERT: X 38 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.7320 (mmm160) REVERT: Y 34 ARG cc_start: 0.6363 (mtt-85) cc_final: 0.4501 (mmm160) REVERT: Y 171 ASN cc_start: 0.7621 (t0) cc_final: 0.7321 (t0) REVERT: Z 181 GLN cc_start: 0.7727 (OUTLIER) cc_final: 0.6709 (tp40) REVERT: Z 190 GLN cc_start: 0.8145 (tm130) cc_final: 0.7630 (tm-30) REVERT: Z 203 MET cc_start: 0.8620 (mtt) cc_final: 0.7937 (mtt) REVERT: Z 228 PHE cc_start: 0.8676 (m-80) cc_final: 0.8424 (m-80) REVERT: 0 34 ARG cc_start: 0.5901 (mtt-85) cc_final: 0.4267 (tpt170) REVERT: 0 64 SER cc_start: 0.8317 (m) cc_final: 0.8082 (t) REVERT: 0 195 GLN cc_start: 0.8197 (pt0) cc_final: 0.7935 (mt0) REVERT: 0 211 ASN cc_start: 0.7762 (OUTLIER) cc_final: 0.7548 (t0) REVERT: 0 224 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7794 (tp30) REVERT: 1 38 ARG cc_start: 0.7554 (mtp-110) cc_final: 0.7328 (mmm160) REVERT: 2 208 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6711 (mp0) REVERT: 2 211 ASN cc_start: 0.7901 (OUTLIER) cc_final: 0.7474 (m-40) REVERT: 3 34 ARG cc_start: 0.5889 (mtt-85) cc_final: 0.4258 (tpt170) REVERT: 3 64 SER cc_start: 0.8317 (m) cc_final: 0.8081 (t) REVERT: 3 195 GLN cc_start: 0.8187 (pt0) cc_final: 0.7930 (mt0) REVERT: 3 211 ASN cc_start: 0.7763 (OUTLIER) cc_final: 0.7547 (t0) REVERT: 3 224 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7797 (tp30) REVERT: 4 38 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.7320 (mmm160) REVERT: 5 208 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6710 (mp0) REVERT: 5 211 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7467 (m-40) REVERT: 6 34 ARG cc_start: 0.6366 (mtt-85) cc_final: 0.4507 (mmm160) REVERT: 6 171 ASN cc_start: 0.7620 (t0) cc_final: 0.7318 (t0) REVERT: 7 181 GLN cc_start: 0.7720 (OUTLIER) cc_final: 0.6715 (tp40) REVERT: 7 190 GLN cc_start: 0.8159 (tm130) cc_final: 0.7649 (tm-30) REVERT: 7 203 MET cc_start: 0.8621 (mtt) cc_final: 0.7931 (mtt) REVERT: 7 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8428 (m-80) REVERT: 8 38 ARG cc_start: 0.7554 (mtp-110) cc_final: 0.7328 (mmm160) REVERT: 9 208 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6711 (mp0) REVERT: 9 211 ASN cc_start: 0.7901 (OUTLIER) cc_final: 0.7473 (m-40) REVERT: a 34 ARG cc_start: 0.6362 (mtt-85) cc_final: 0.4500 (mmm160) REVERT: a 171 ASN cc_start: 0.7621 (t0) cc_final: 0.7321 (t0) REVERT: b 181 GLN cc_start: 0.7729 (OUTLIER) cc_final: 0.6710 (tp40) REVERT: b 190 GLN cc_start: 0.8145 (tm130) cc_final: 0.7630 (tm-30) REVERT: b 203 MET cc_start: 0.8620 (mtt) cc_final: 0.7937 (mtt) REVERT: b 228 PHE cc_start: 0.8676 (m-80) cc_final: 0.8425 (m-80) REVERT: c 34 ARG cc_start: 0.5901 (mtt-85) cc_final: 0.4267 (tpt170) REVERT: c 64 SER cc_start: 0.8317 (m) cc_final: 0.8082 (t) REVERT: c 195 GLN cc_start: 0.8197 (pt0) cc_final: 0.7934 (mt0) REVERT: c 211 ASN cc_start: 0.7762 (OUTLIER) cc_final: 0.7548 (t0) REVERT: c 224 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7794 (tp30) REVERT: d 34 ARG cc_start: 0.5887 (mtt-85) cc_final: 0.4255 (tpt170) REVERT: d 64 SER cc_start: 0.8321 (m) cc_final: 0.8079 (t) REVERT: d 195 GLN cc_start: 0.8187 (pt0) cc_final: 0.7927 (mt0) REVERT: d 211 ASN cc_start: 0.7774 (OUTLIER) cc_final: 0.7548 (t0) REVERT: d 224 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: e 38 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.7325 (mmm160) REVERT: f 208 GLU cc_start: 0.7094 (mt-10) cc_final: 0.6713 (mp0) REVERT: f 211 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7461 (m-40) REVERT: g 34 ARG cc_start: 0.6362 (mtt-85) cc_final: 0.4501 (mmm160) REVERT: g 102 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7629 (mt-10) REVERT: g 171 ASN cc_start: 0.7620 (t0) cc_final: 0.7318 (t0) REVERT: h 181 GLN cc_start: 0.7727 (OUTLIER) cc_final: 0.6724 (tp40) REVERT: h 190 GLN cc_start: 0.8151 (tm130) cc_final: 0.7639 (tm-30) REVERT: h 203 MET cc_start: 0.8621 (mtt) cc_final: 0.7932 (mtt) REVERT: h 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8425 (m-80) REVERT: i 38 ARG cc_start: 0.7549 (mtp-110) cc_final: 0.7325 (mmm160) REVERT: j 208 GLU cc_start: 0.7094 (mt-10) cc_final: 0.6713 (mp0) REVERT: j 211 ASN cc_start: 0.7896 (OUTLIER) cc_final: 0.7461 (m-40) REVERT: k 34 ARG cc_start: 0.6360 (mtt-85) cc_final: 0.4498 (mmm160) REVERT: k 102 GLU cc_start: 0.7842 (mt-10) cc_final: 0.7629 (mt-10) REVERT: k 171 ASN cc_start: 0.7619 (t0) cc_final: 0.7317 (t0) REVERT: l 181 GLN cc_start: 0.7728 (OUTLIER) cc_final: 0.6725 (tp40) REVERT: l 190 GLN cc_start: 0.8151 (tm130) cc_final: 0.7639 (tm-30) REVERT: l 203 MET cc_start: 0.8621 (mtt) cc_final: 0.7932 (mtt) REVERT: l 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8426 (m-80) REVERT: m 34 ARG cc_start: 0.5888 (mtt-85) cc_final: 0.4256 (tpt170) REVERT: m 64 SER cc_start: 0.8321 (m) cc_final: 0.8080 (t) REVERT: m 195 GLN cc_start: 0.8187 (pt0) cc_final: 0.7927 (mt0) REVERT: m 211 ASN cc_start: 0.7774 (OUTLIER) cc_final: 0.7548 (t0) REVERT: m 224 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: n 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6712 (mp0) REVERT: n 211 ASN cc_start: 0.7901 (OUTLIER) cc_final: 0.7467 (m-40) REVERT: o 34 ARG cc_start: 0.6359 (mtt-85) cc_final: 0.4492 (mmm160) REVERT: o 171 ASN cc_start: 0.7625 (t0) cc_final: 0.7324 (t0) REVERT: p 181 GLN cc_start: 0.7730 (OUTLIER) cc_final: 0.6718 (tp40) REVERT: p 190 GLN cc_start: 0.8148 (tm130) cc_final: 0.7634 (tm-30) REVERT: p 203 MET cc_start: 0.8616 (mtt) cc_final: 0.7924 (mtt) REVERT: p 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8429 (m-80) REVERT: q 34 ARG cc_start: 0.5893 (mtt-85) cc_final: 0.4261 (tpt170) REVERT: q 64 SER cc_start: 0.8317 (m) cc_final: 0.8075 (t) REVERT: q 195 GLN cc_start: 0.8193 (pt0) cc_final: 0.7939 (mt0) REVERT: q 211 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7553 (t0) REVERT: q 224 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: r 38 ARG cc_start: 0.7553 (mtp-110) cc_final: 0.7323 (mmm160) REVERT: s 34 ARG cc_start: 0.6359 (mtt-85) cc_final: 0.4492 (mmm160) REVERT: s 171 ASN cc_start: 0.7626 (t0) cc_final: 0.7324 (t0) REVERT: t 181 GLN cc_start: 0.7730 (OUTLIER) cc_final: 0.6718 (tp40) REVERT: t 190 GLN cc_start: 0.8148 (tm130) cc_final: 0.7635 (tm-30) REVERT: t 203 MET cc_start: 0.8616 (mtt) cc_final: 0.7924 (mtt) REVERT: t 228 PHE cc_start: 0.8677 (m-80) cc_final: 0.8429 (m-80) REVERT: v 34 ARG cc_start: 0.5893 (mtt-85) cc_final: 0.4261 (tpt170) REVERT: v 64 SER cc_start: 0.8317 (m) cc_final: 0.8075 (t) REVERT: v 195 GLN cc_start: 0.8193 (pt0) cc_final: 0.7939 (mt0) REVERT: v 211 ASN cc_start: 0.7769 (OUTLIER) cc_final: 0.7553 (t0) REVERT: v 224 GLU cc_start: 0.8026 (OUTLIER) cc_final: 0.7799 (tp30) REVERT: w 38 ARG cc_start: 0.7552 (mtp-110) cc_final: 0.7323 (mmm160) REVERT: x 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6712 (mp0) REVERT: x 211 ASN cc_start: 0.7901 (OUTLIER) cc_final: 0.7465 (m-40) outliers start: 492 outliers final: 117 residues processed: 1704 average time/residue: 1.8272 time to fit residues: 4252.6561 Evaluate side-chains 1509 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1344 time to evaluate : 8.706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 64 SER Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain B residue 211 ASN Chi-restraints excluded: chain B residue 224 GLU Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 195 GLN Chi-restraints excluded: chain D residue 211 ASN Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain E residue 211 ASN Chi-restraints excluded: chain F residue 64 SER Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 159 LYS Chi-restraints excluded: chain H residue 211 ASN Chi-restraints excluded: chain H residue 224 GLU Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 146 SER Chi-restraints excluded: chain K residue 159 LYS Chi-restraints excluded: chain K residue 189 LYS Chi-restraints excluded: chain K residue 195 GLN Chi-restraints excluded: chain K residue 211 ASN Chi-restraints excluded: chain L residue 64 SER Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 181 GLN Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 211 ASN Chi-restraints excluded: chain N residue 224 GLU Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 211 ASN Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 146 SER Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain Q residue 195 GLN Chi-restraints excluded: chain Q residue 211 ASN Chi-restraints excluded: chain R residue 64 SER Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain S residue 181 GLN Chi-restraints excluded: chain T residue 146 SER Chi-restraints excluded: chain T residue 159 LYS Chi-restraints excluded: chain T residue 189 LYS Chi-restraints excluded: chain T residue 195 GLN Chi-restraints excluded: chain T residue 211 ASN Chi-restraints excluded: chain U residue 64 SER Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain V residue 181 GLN Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 211 ASN Chi-restraints excluded: chain W residue 224 GLU Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 64 SER Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Z residue 181 GLN Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 159 LYS Chi-restraints excluded: chain 0 residue 211 ASN Chi-restraints excluded: chain 0 residue 224 GLU Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 146 SER Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 2 residue 195 GLN Chi-restraints excluded: chain 2 residue 211 ASN Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 211 ASN Chi-restraints excluded: chain 3 residue 224 GLU Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 146 SER Chi-restraints excluded: chain 5 residue 159 LYS Chi-restraints excluded: chain 5 residue 189 LYS Chi-restraints excluded: chain 5 residue 195 GLN Chi-restraints excluded: chain 5 residue 211 ASN Chi-restraints excluded: chain 6 residue 64 SER Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 7 residue 181 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 146 SER Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain 9 residue 195 GLN Chi-restraints excluded: chain 9 residue 211 ASN Chi-restraints excluded: chain a residue 64 SER Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain b residue 181 GLN Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 159 LYS Chi-restraints excluded: chain c residue 211 ASN Chi-restraints excluded: chain c residue 224 GLU Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 159 LYS Chi-restraints excluded: chain d residue 211 ASN Chi-restraints excluded: chain d residue 224 GLU Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 146 SER Chi-restraints excluded: chain f residue 159 LYS Chi-restraints excluded: chain f residue 195 GLN Chi-restraints excluded: chain f residue 211 ASN Chi-restraints excluded: chain g residue 64 SER Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain h residue 181 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 146 SER Chi-restraints excluded: chain j residue 159 LYS Chi-restraints excluded: chain j residue 195 GLN Chi-restraints excluded: chain j residue 211 ASN Chi-restraints excluded: chain k residue 64 SER Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain l residue 181 GLN Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 159 LYS Chi-restraints excluded: chain m residue 211 ASN Chi-restraints excluded: chain m residue 224 GLU Chi-restraints excluded: chain n residue 146 SER Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain n residue 195 GLN Chi-restraints excluded: chain n residue 211 ASN Chi-restraints excluded: chain o residue 64 SER Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain p residue 181 GLN Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 211 ASN Chi-restraints excluded: chain q residue 224 GLU Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 64 SER Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain t residue 181 GLN Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 211 ASN Chi-restraints excluded: chain v residue 224 GLU Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 146 SER Chi-restraints excluded: chain x residue 159 LYS Chi-restraints excluded: chain x residue 195 GLN Chi-restraints excluded: chain x residue 211 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 605 optimal weight: 9.9990 chunk 338 optimal weight: 6.9990 chunk 906 optimal weight: 0.9990 chunk 742 optimal weight: 3.9990 chunk 300 optimal weight: 20.0000 chunk 1091 optimal weight: 7.9990 chunk 1179 optimal weight: 6.9990 chunk 972 optimal weight: 1.9990 chunk 1082 optimal weight: 20.0000 chunk 372 optimal weight: 2.9990 chunk 875 optimal weight: 9.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 181 GLN u 182 ASN ** u 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 41 ASN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 176 GLN ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 211 ASN C 179 ASN C 207 ASN D 149 HIS D 211 ASN D 213 GLN E 211 ASN E 213 GLN F 181 GLN F 182 ASN ** F 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 41 ASN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 176 GLN ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 211 ASN I 179 ASN I 207 ASN J 179 ASN J 207 ASN K 211 ASN K 213 GLN L 181 GLN L 182 ASN ** L 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 41 ASN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 176 GLN ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 211 ASN ** O 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 211 ASN P 179 ASN P 207 ASN Q 211 ASN Q 213 GLN R 181 GLN R 182 ASN ** R 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 41 ASN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 176 GLN ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 149 HIS T 211 ASN T 213 GLN U 181 GLN U 182 ASN ** U 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 41 ASN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 176 GLN ** V 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 211 ASN X 179 ASN X 207 ASN Y 181 GLN Y 182 ASN ** Y 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 176 GLN ** Z 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 211 ASN 1 179 ASN 1 207 ASN 2 211 ASN 2 213 GLN ** 3 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 211 ASN 4 179 ASN 4 207 ASN 5 211 ASN 5 213 GLN 6 181 GLN 6 182 ASN ** 6 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 41 ASN ** 7 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 176 GLN ** 7 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 179 ASN 8 207 ASN 9 211 ASN 9 213 GLN a 181 GLN a 182 ASN ** a 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 41 ASN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 176 GLN ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 211 ASN ** d 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 211 ASN e 179 ASN e 207 ASN f 211 ASN f 213 GLN g 181 GLN g 182 ASN ** g 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 41 ASN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 176 GLN ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 179 ASN i 207 ASN j 213 GLN k 181 GLN k 182 ASN ** k 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 41 ASN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 176 GLN ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 211 ASN n 213 GLN o 181 GLN o 182 ASN ** o 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 41 ASN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 176 GLN ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 211 ASN r 179 ASN r 207 ASN s 181 GLN s 182 ASN ** s 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 41 ASN ** t 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 176 GLN ** t 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 211 ASN w 179 ASN w 207 ASN x 211 ASN x 213 GLN Total number of N/Q/H flips: 107 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8222 moved from start: 0.2116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 105000 Z= 0.259 Angle : 0.574 7.980 142800 Z= 0.287 Chirality : 0.043 0.136 13980 Planarity : 0.006 0.094 18780 Dihedral : 5.460 31.587 13740 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.22 % Favored : 96.28 % Rotamer: Outliers : 3.41 % Allowed : 14.76 % Favored : 81.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 5.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.89 (0.07), residues: 11940 helix: -2.32 (0.12), residues: 660 sheet: -1.85 (0.07), residues: 4380 loop : -1.91 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP n 55 HIS 0.004 0.001 HIS Z 158 PHE 0.013 0.001 PHE L 175 TYR 0.015 0.002 TYR f 161 ARG 0.005 0.001 ARG q 95 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1709 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 362 poor density : 1347 time to evaluate : 8.882 Fit side-chains REVERT: u 34 ARG cc_start: 0.6233 (mtt-85) cc_final: 0.4435 (mmm160) REVERT: u 40 LYS cc_start: 0.7932 (OUTLIER) cc_final: 0.7656 (mtpt) REVERT: u 49 THR cc_start: 0.8989 (m) cc_final: 0.8744 (m) REVERT: u 59 ASP cc_start: 0.6644 (t70) cc_final: 0.6406 (t70) REVERT: u 84 LEU cc_start: 0.8044 (tp) cc_final: 0.7766 (tp) REVERT: u 171 ASN cc_start: 0.7587 (t0) cc_final: 0.7286 (t0) REVERT: u 181 GLN cc_start: 0.8084 (OUTLIER) cc_final: 0.6802 (tm130) REVERT: A 181 GLN cc_start: 0.7648 (OUTLIER) cc_final: 0.6647 (tp40) REVERT: A 203 MET cc_start: 0.8710 (mtt) cc_final: 0.8112 (mtt) REVERT: A 228 PHE cc_start: 0.8673 (m-80) cc_final: 0.8378 (m-80) REVERT: B 34 ARG cc_start: 0.5793 (mtt-85) cc_final: 0.4235 (tpt170) REVERT: B 106 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8216 (mmt180) REVERT: B 195 GLN cc_start: 0.8169 (pt0) cc_final: 0.7924 (mt0) REVERT: C 36 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.7030 (mtm-85) REVERT: C 38 ARG cc_start: 0.7607 (mtp-110) cc_final: 0.7287 (mmm160) REVERT: C 181 GLN cc_start: 0.8023 (OUTLIER) cc_final: 0.6827 (tm-30) REVERT: C 203 MET cc_start: 0.8972 (mtm) cc_final: 0.8690 (mtm) REVERT: D 208 GLU cc_start: 0.7189 (mt-10) cc_final: 0.6789 (mp0) REVERT: E 208 GLU cc_start: 0.7196 (mt-10) cc_final: 0.6791 (mp0) REVERT: F 34 ARG cc_start: 0.6232 (mtt-85) cc_final: 0.4435 (mmm160) REVERT: F 40 LYS cc_start: 0.7934 (OUTLIER) cc_final: 0.7656 (mtpt) REVERT: F 49 THR cc_start: 0.8979 (m) cc_final: 0.8745 (m) REVERT: F 59 ASP cc_start: 0.6660 (t70) cc_final: 0.6423 (t70) REVERT: F 171 ASN cc_start: 0.7590 (t0) cc_final: 0.7295 (t0) REVERT: F 181 GLN cc_start: 0.8112 (OUTLIER) cc_final: 0.6820 (tm130) REVERT: G 181 GLN cc_start: 0.7640 (OUTLIER) cc_final: 0.6626 (tp40) REVERT: G 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8112 (mtt) REVERT: H 34 ARG cc_start: 0.5810 (mtt-85) cc_final: 0.4260 (tpt170) REVERT: H 106 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.8224 (mmt180) REVERT: H 195 GLN cc_start: 0.8182 (pt0) cc_final: 0.7931 (mt0) REVERT: I 36 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7023 (mtm-85) REVERT: I 38 ARG cc_start: 0.7616 (mtp-110) cc_final: 0.7296 (mmm160) REVERT: I 181 GLN cc_start: 0.8042 (OUTLIER) cc_final: 0.6822 (tm-30) REVERT: I 203 MET cc_start: 0.8975 (mtm) cc_final: 0.8692 (mtm) REVERT: J 38 ARG cc_start: 0.7605 (mtp-110) cc_final: 0.7277 (mmm160) REVERT: J 181 GLN cc_start: 0.8029 (OUTLIER) cc_final: 0.6828 (tm-30) REVERT: K 208 GLU cc_start: 0.7194 (mt-10) cc_final: 0.6787 (mp0) REVERT: L 34 ARG cc_start: 0.6238 (mtt-85) cc_final: 0.4440 (mmm160) REVERT: L 40 LYS cc_start: 0.7928 (OUTLIER) cc_final: 0.7652 (mtpt) REVERT: L 49 THR cc_start: 0.8979 (m) cc_final: 0.8749 (m) REVERT: L 59 ASP cc_start: 0.6649 (t70) cc_final: 0.6413 (t70) REVERT: L 171 ASN cc_start: 0.7582 (t0) cc_final: 0.7285 (t0) REVERT: L 181 GLN cc_start: 0.8091 (OUTLIER) cc_final: 0.6835 (tm130) REVERT: M 181 GLN cc_start: 0.7650 (OUTLIER) cc_final: 0.6640 (tp40) REVERT: M 203 MET cc_start: 0.8708 (mtt) cc_final: 0.8108 (mtt) REVERT: M 228 PHE cc_start: 0.8674 (m-80) cc_final: 0.8381 (m-80) REVERT: N 34 ARG cc_start: 0.5796 (mtt-85) cc_final: 0.4236 (tpt170) REVERT: N 106 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.8221 (mmt180) REVERT: N 195 GLN cc_start: 0.8171 (pt0) cc_final: 0.7922 (mt0) REVERT: O 34 ARG cc_start: 0.5797 (mtt-85) cc_final: 0.4247 (tpt170) REVERT: O 106 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.8231 (mmt180) REVERT: O 195 GLN cc_start: 0.8179 (pt0) cc_final: 0.7937 (mt0) REVERT: O 224 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7816 (tp30) REVERT: P 36 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7026 (mtm-85) REVERT: P 38 ARG cc_start: 0.7610 (mtp-110) cc_final: 0.7291 (mmm160) REVERT: P 181 GLN cc_start: 0.8030 (OUTLIER) cc_final: 0.6831 (tm-30) REVERT: P 203 MET cc_start: 0.8970 (mtm) cc_final: 0.8690 (mtm) REVERT: Q 208 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6793 (mp0) REVERT: R 34 ARG cc_start: 0.6234 (mtt-85) cc_final: 0.4442 (mmm160) REVERT: R 40 LYS cc_start: 0.7840 (OUTLIER) cc_final: 0.7564 (mtpt) REVERT: R 49 THR cc_start: 0.8979 (m) cc_final: 0.8742 (m) REVERT: R 59 ASP cc_start: 0.6662 (t70) cc_final: 0.6431 (t70) REVERT: R 84 LEU cc_start: 0.8044 (tp) cc_final: 0.7782 (tp) REVERT: R 171 ASN cc_start: 0.7595 (t0) cc_final: 0.7298 (t0) REVERT: R 181 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.6792 (tm130) REVERT: S 181 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.6635 (tp40) REVERT: S 203 MET cc_start: 0.8705 (mtt) cc_final: 0.8102 (mtt) REVERT: T 208 GLU cc_start: 0.7193 (mt-10) cc_final: 0.6785 (mp0) REVERT: U 34 ARG cc_start: 0.6239 (mtt-85) cc_final: 0.4440 (mmm160) REVERT: U 40 LYS cc_start: 0.7927 (OUTLIER) cc_final: 0.7651 (mtpt) REVERT: U 49 THR cc_start: 0.8980 (m) cc_final: 0.8749 (m) REVERT: U 59 ASP cc_start: 0.6650 (t70) cc_final: 0.6414 (t70) REVERT: U 171 ASN cc_start: 0.7581 (t0) cc_final: 0.7285 (t0) REVERT: U 181 GLN cc_start: 0.8085 (OUTLIER) cc_final: 0.6809 (tm130) REVERT: V 181 GLN cc_start: 0.7650 (OUTLIER) cc_final: 0.6640 (tp40) REVERT: V 203 MET cc_start: 0.8708 (mtt) cc_final: 0.8107 (mtt) REVERT: V 228 PHE cc_start: 0.8674 (m-80) cc_final: 0.8381 (m-80) REVERT: W 34 ARG cc_start: 0.5796 (mtt-85) cc_final: 0.4238 (tpt170) REVERT: W 106 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.8222 (mmt180) REVERT: W 195 GLN cc_start: 0.8170 (pt0) cc_final: 0.7922 (mt0) REVERT: X 38 ARG cc_start: 0.7605 (mtp-110) cc_final: 0.7278 (mmm160) REVERT: X 181 GLN cc_start: 0.8029 (OUTLIER) cc_final: 0.6829 (tm-30) REVERT: X 203 MET cc_start: 0.8976 (mtm) cc_final: 0.8690 (mtm) REVERT: Y 34 ARG cc_start: 0.6233 (mtt-85) cc_final: 0.4439 (mmm160) REVERT: Y 40 LYS cc_start: 0.7933 (OUTLIER) cc_final: 0.7651 (mtpt) REVERT: Y 49 THR cc_start: 0.8979 (m) cc_final: 0.8748 (m) REVERT: Y 59 ASP cc_start: 0.6660 (t70) cc_final: 0.6423 (t70) REVERT: Y 171 ASN cc_start: 0.7591 (t0) cc_final: 0.7295 (t0) REVERT: Y 181 GLN cc_start: 0.8121 (OUTLIER) cc_final: 0.6845 (tm130) REVERT: Z 181 GLN cc_start: 0.7641 (OUTLIER) cc_final: 0.6625 (tp40) REVERT: Z 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8112 (mtt) REVERT: 0 34 ARG cc_start: 0.5810 (mtt-85) cc_final: 0.4259 (tpt170) REVERT: 0 106 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.8224 (mmt180) REVERT: 0 195 GLN cc_start: 0.8182 (pt0) cc_final: 0.7931 (mt0) REVERT: 1 36 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: 1 38 ARG cc_start: 0.7617 (mtp-110) cc_final: 0.7296 (mmm160) REVERT: 1 181 GLN cc_start: 0.8042 (OUTLIER) cc_final: 0.6823 (tm-30) REVERT: 1 203 MET cc_start: 0.8973 (mtm) cc_final: 0.8697 (mtm) REVERT: 2 208 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6792 (mp0) REVERT: 3 34 ARG cc_start: 0.5796 (mtt-85) cc_final: 0.4237 (tpt170) REVERT: 3 106 ARG cc_start: 0.8454 (OUTLIER) cc_final: 0.8222 (mmt180) REVERT: 3 195 GLN cc_start: 0.8171 (pt0) cc_final: 0.7922 (mt0) REVERT: 4 38 ARG cc_start: 0.7605 (mtp-110) cc_final: 0.7276 (mmm160) REVERT: 4 181 GLN cc_start: 0.8030 (OUTLIER) cc_final: 0.6827 (tm-30) REVERT: 5 208 GLU cc_start: 0.7194 (mt-10) cc_final: 0.6787 (mp0) REVERT: 6 34 ARG cc_start: 0.6237 (mtt-85) cc_final: 0.4446 (mmm160) REVERT: 6 49 THR cc_start: 0.8979 (m) cc_final: 0.8747 (m) REVERT: 6 59 ASP cc_start: 0.6649 (t70) cc_final: 0.6413 (t70) REVERT: 6 171 ASN cc_start: 0.7581 (t0) cc_final: 0.7286 (t0) REVERT: 6 181 GLN cc_start: 0.8089 (OUTLIER) cc_final: 0.6836 (tm130) REVERT: 7 181 GLN cc_start: 0.7650 (OUTLIER) cc_final: 0.6638 (tp40) REVERT: 7 203 MET cc_start: 0.8708 (mtt) cc_final: 0.8107 (mtt) REVERT: 7 228 PHE cc_start: 0.8674 (m-80) cc_final: 0.8381 (m-80) REVERT: 8 36 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: 8 38 ARG cc_start: 0.7617 (mtp-110) cc_final: 0.7296 (mmm160) REVERT: 8 181 GLN cc_start: 0.8042 (OUTLIER) cc_final: 0.6823 (tm-30) REVERT: 8 203 MET cc_start: 0.8973 (mtm) cc_final: 0.8696 (mtm) REVERT: 9 208 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6792 (mp0) REVERT: a 34 ARG cc_start: 0.6233 (mtt-85) cc_final: 0.4435 (mmm160) REVERT: a 40 LYS cc_start: 0.7934 (OUTLIER) cc_final: 0.7656 (mtpt) REVERT: a 49 THR cc_start: 0.8979 (m) cc_final: 0.8747 (m) REVERT: a 59 ASP cc_start: 0.6660 (t70) cc_final: 0.6421 (t70) REVERT: a 171 ASN cc_start: 0.7590 (t0) cc_final: 0.7295 (t0) REVERT: a 181 GLN cc_start: 0.8122 (OUTLIER) cc_final: 0.6846 (tm130) REVERT: b 181 GLN cc_start: 0.7640 (OUTLIER) cc_final: 0.6626 (tp40) REVERT: b 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8112 (mtt) REVERT: c 34 ARG cc_start: 0.5810 (mtt-85) cc_final: 0.4260 (tpt170) REVERT: c 106 ARG cc_start: 0.8451 (OUTLIER) cc_final: 0.8224 (mmt180) REVERT: c 195 GLN cc_start: 0.8182 (pt0) cc_final: 0.7932 (mt0) REVERT: d 34 ARG cc_start: 0.5794 (mtt-85) cc_final: 0.4235 (tpt170) REVERT: d 106 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8216 (mmt180) REVERT: d 195 GLN cc_start: 0.8168 (pt0) cc_final: 0.7924 (mt0) REVERT: e 36 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.7030 (mtm-85) REVERT: e 38 ARG cc_start: 0.7607 (mtp-110) cc_final: 0.7287 (mmm160) REVERT: e 181 GLN cc_start: 0.8023 (OUTLIER) cc_final: 0.6826 (tm-30) REVERT: e 203 MET cc_start: 0.8971 (mtm) cc_final: 0.8691 (mtm) REVERT: f 208 GLU cc_start: 0.7188 (mt-10) cc_final: 0.6789 (mp0) REVERT: g 34 ARG cc_start: 0.6233 (mtt-85) cc_final: 0.4436 (mmm160) REVERT: g 40 LYS cc_start: 0.7931 (OUTLIER) cc_final: 0.7655 (mtpt) REVERT: g 49 THR cc_start: 0.8988 (m) cc_final: 0.8742 (m) REVERT: g 59 ASP cc_start: 0.6644 (t70) cc_final: 0.6408 (t70) REVERT: g 84 LEU cc_start: 0.8044 (tp) cc_final: 0.7766 (tp) REVERT: g 171 ASN cc_start: 0.7587 (t0) cc_final: 0.7286 (t0) REVERT: g 181 GLN cc_start: 0.8091 (OUTLIER) cc_final: 0.6825 (tm130) REVERT: h 181 GLN cc_start: 0.7646 (OUTLIER) cc_final: 0.6648 (tp40) REVERT: h 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8112 (mtt) REVERT: h 228 PHE cc_start: 0.8674 (m-80) cc_final: 0.8378 (m-80) REVERT: i 36 ARG cc_start: 0.7738 (OUTLIER) cc_final: 0.7029 (mtm-85) REVERT: i 38 ARG cc_start: 0.7607 (mtp-110) cc_final: 0.7288 (mmm160) REVERT: i 181 GLN cc_start: 0.8023 (OUTLIER) cc_final: 0.6827 (tm-30) REVERT: i 203 MET cc_start: 0.8972 (mtm) cc_final: 0.8690 (mtm) REVERT: j 208 GLU cc_start: 0.7189 (mt-10) cc_final: 0.6784 (mp0) REVERT: k 34 ARG cc_start: 0.6232 (mtt-85) cc_final: 0.4441 (mmm160) REVERT: k 49 THR cc_start: 0.8988 (m) cc_final: 0.8741 (m) REVERT: k 59 ASP cc_start: 0.6644 (t70) cc_final: 0.6409 (t70) REVERT: k 171 ASN cc_start: 0.7587 (t0) cc_final: 0.7288 (t0) REVERT: k 181 GLN cc_start: 0.8092 (OUTLIER) cc_final: 0.6832 (tm130) REVERT: l 181 GLN cc_start: 0.7648 (OUTLIER) cc_final: 0.6647 (tp40) REVERT: l 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8112 (mtt) REVERT: l 228 PHE cc_start: 0.8674 (m-80) cc_final: 0.8378 (m-80) REVERT: m 34 ARG cc_start: 0.5794 (mtt-85) cc_final: 0.4235 (tpt170) REVERT: m 106 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8216 (mmt180) REVERT: m 195 GLN cc_start: 0.8168 (pt0) cc_final: 0.7924 (mt0) REVERT: n 208 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6787 (mp0) REVERT: o 34 ARG cc_start: 0.6234 (mtt-85) cc_final: 0.4440 (mmm160) REVERT: o 40 LYS cc_start: 0.7932 (OUTLIER) cc_final: 0.7653 (mtpt) REVERT: o 49 THR cc_start: 0.8979 (m) cc_final: 0.8743 (m) REVERT: o 59 ASP cc_start: 0.6662 (t70) cc_final: 0.6432 (t70) REVERT: o 171 ASN cc_start: 0.7595 (t0) cc_final: 0.7300 (t0) REVERT: o 181 GLN cc_start: 0.8087 (OUTLIER) cc_final: 0.6793 (tm130) REVERT: p 181 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.6635 (tp40) REVERT: p 203 MET cc_start: 0.8705 (mtt) cc_final: 0.8101 (mtt) REVERT: q 34 ARG cc_start: 0.5797 (mtt-85) cc_final: 0.4246 (tpt170) REVERT: q 106 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.8232 (mmt180) REVERT: q 195 GLN cc_start: 0.8179 (pt0) cc_final: 0.7937 (mt0) REVERT: q 224 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7816 (tp30) REVERT: r 36 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7025 (mtm-85) REVERT: r 38 ARG cc_start: 0.7610 (mtp-110) cc_final: 0.7291 (mmm160) REVERT: r 181 GLN cc_start: 0.8028 (OUTLIER) cc_final: 0.6828 (tm-30) REVERT: r 203 MET cc_start: 0.8970 (mtm) cc_final: 0.8687 (mtm) REVERT: s 34 ARG cc_start: 0.6234 (mtt-85) cc_final: 0.4442 (mmm160) REVERT: s 40 LYS cc_start: 0.7840 (OUTLIER) cc_final: 0.7563 (mtpt) REVERT: s 49 THR cc_start: 0.8979 (m) cc_final: 0.8742 (m) REVERT: s 59 ASP cc_start: 0.6662 (t70) cc_final: 0.6431 (t70) REVERT: s 84 LEU cc_start: 0.8043 (tp) cc_final: 0.7782 (tp) REVERT: s 171 ASN cc_start: 0.7596 (t0) cc_final: 0.7298 (t0) REVERT: s 181 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.6793 (tm130) REVERT: t 181 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.6636 (tp40) REVERT: t 203 MET cc_start: 0.8705 (mtt) cc_final: 0.8101 (mtt) REVERT: v 34 ARG cc_start: 0.5796 (mtt-85) cc_final: 0.4247 (tpt170) REVERT: v 106 ARG cc_start: 0.8462 (OUTLIER) cc_final: 0.8232 (mmt180) REVERT: v 195 GLN cc_start: 0.8179 (pt0) cc_final: 0.7937 (mt0) REVERT: v 224 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7817 (tp30) REVERT: w 36 ARG cc_start: 0.7734 (OUTLIER) cc_final: 0.7026 (mtm-85) REVERT: w 38 ARG cc_start: 0.7610 (mtp-110) cc_final: 0.7291 (mmm160) REVERT: w 181 GLN cc_start: 0.8028 (OUTLIER) cc_final: 0.6828 (tm-30) REVERT: w 203 MET cc_start: 0.8971 (mtm) cc_final: 0.8690 (mtm) REVERT: x 208 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6793 (mp0) outliers start: 362 outliers final: 108 residues processed: 1513 average time/residue: 1.8771 time to fit residues: 3833.2996 Evaluate side-chains 1423 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1245 time to evaluate : 8.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 40 LYS Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 181 GLN Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 106 ARG Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 195 GLN Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 40 LYS Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain H residue 106 ARG Chi-restraints excluded: chain H residue 159 LYS Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 159 LYS Chi-restraints excluded: chain K residue 195 GLN Chi-restraints excluded: chain L residue 40 LYS Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 181 GLN Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 181 GLN Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 159 LYS Chi-restraints excluded: chain O residue 106 ARG Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain Q residue 195 GLN Chi-restraints excluded: chain R residue 40 LYS Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 181 GLN Chi-restraints excluded: chain T residue 159 LYS Chi-restraints excluded: chain T residue 195 GLN Chi-restraints excluded: chain U residue 40 LYS Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 181 GLN Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain V residue 181 GLN Chi-restraints excluded: chain W residue 106 ARG Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 40 LYS Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 181 GLN Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 181 GLN Chi-restraints excluded: chain 0 residue 106 ARG Chi-restraints excluded: chain 0 residue 159 LYS Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 2 residue 195 GLN Chi-restraints excluded: chain 3 residue 106 ARG Chi-restraints excluded: chain 3 residue 159 LYS Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 159 LYS Chi-restraints excluded: chain 5 residue 195 GLN Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 181 GLN Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 181 GLN Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain 9 residue 195 GLN Chi-restraints excluded: chain a residue 40 LYS Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 181 GLN Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain b residue 181 GLN Chi-restraints excluded: chain c residue 106 ARG Chi-restraints excluded: chain c residue 159 LYS Chi-restraints excluded: chain d residue 106 ARG Chi-restraints excluded: chain d residue 159 LYS Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 159 LYS Chi-restraints excluded: chain f residue 195 GLN Chi-restraints excluded: chain g residue 40 LYS Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 181 GLN Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain h residue 181 GLN Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 159 LYS Chi-restraints excluded: chain j residue 195 GLN Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 181 GLN Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain l residue 181 GLN Chi-restraints excluded: chain m residue 106 ARG Chi-restraints excluded: chain m residue 159 LYS Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain n residue 195 GLN Chi-restraints excluded: chain o residue 40 LYS Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 181 GLN Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain p residue 181 GLN Chi-restraints excluded: chain q residue 106 ARG Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain q residue 224 GLU Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 40 LYS Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 181 GLN Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain t residue 181 GLN Chi-restraints excluded: chain v residue 106 ARG Chi-restraints excluded: chain v residue 159 LYS Chi-restraints excluded: chain v residue 224 GLU Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 159 LYS Chi-restraints excluded: chain x residue 195 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1078 optimal weight: 8.9990 chunk 820 optimal weight: 30.0000 chunk 566 optimal weight: 0.8980 chunk 120 optimal weight: 30.0000 chunk 521 optimal weight: 7.9990 chunk 733 optimal weight: 5.9990 chunk 1095 optimal weight: 1.9990 chunk 1159 optimal weight: 3.9990 chunk 572 optimal weight: 9.9990 chunk 1038 optimal weight: 10.0000 chunk 312 optimal weight: 9.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 149 HIS ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 221 GLN ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 45 ASN ** C 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN E 149 HIS ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN F 213 GLN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 149 HIS ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 221 GLN ** H 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 45 ASN ** I 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN J 45 ASN ** J 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 ASN K 149 HIS ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 149 HIS ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 221 GLN N 149 HIS ** N 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 221 GLN O 149 HIS ** O 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 45 ASN ** P 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN Q 149 HIS ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 149 HIS ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 221 GLN ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN U 213 GLN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 149 HIS ** V 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 221 GLN ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 45 ASN ** X 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN Y 213 GLN ** Z 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 149 HIS ** Z 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 221 GLN 0 149 HIS ** 0 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 45 ASN ** 1 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN 2 149 HIS ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 149 HIS ** 3 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 221 GLN 4 45 ASN ** 4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 207 ASN 5 149 HIS ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN 6 213 GLN ** 7 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 149 HIS ** 7 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 221 GLN 8 45 ASN ** 8 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN 9 149 HIS ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 149 HIS ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 221 GLN ** c 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 45 ASN ** e 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN f 149 HIS ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 149 HIS ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 221 GLN i 45 ASN ** i 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN j 211 ASN j 213 GLN k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 149 HIS ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 221 GLN m 149 HIS ** m 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 221 GLN n 211 ASN n 213 GLN o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 149 HIS ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 221 GLN ** q 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 45 ASN ** r 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN s 213 GLN ** t 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 149 HIS ** t 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 221 GLN v 149 HIS ** v 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 221 GLN w 45 ASN ** w 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN x 149 HIS ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 92 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.2357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 105000 Z= 0.304 Angle : 0.580 7.776 142800 Z= 0.291 Chirality : 0.043 0.140 13980 Planarity : 0.006 0.098 18780 Dihedral : 5.502 35.067 13740 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.64 % Favored : 95.85 % Rotamer: Outliers : 4.44 % Allowed : 15.48 % Favored : 80.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 5.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.63 (0.07), residues: 11940 helix: -1.04 (0.14), residues: 660 sheet: -1.70 (0.07), residues: 4380 loop : -1.84 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP n 55 HIS 0.004 0.001 HIS 6 158 PHE 0.015 0.002 PHE g 175 TYR 0.013 0.002 TYR D 116 ARG 0.005 0.001 ARG q 95 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1690 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 1219 time to evaluate : 8.681 Fit side-chains REVERT: u 34 ARG cc_start: 0.6095 (mtt-85) cc_final: 0.4413 (mmm160) REVERT: u 49 THR cc_start: 0.9004 (m) cc_final: 0.8775 (m) REVERT: u 171 ASN cc_start: 0.7611 (t0) cc_final: 0.7311 (t0) REVERT: A 114 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.7072 (mtm-85) REVERT: A 181 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.6743 (tp40) REVERT: A 203 MET cc_start: 0.8738 (mtt) cc_final: 0.8185 (mtt) REVERT: A 228 PHE cc_start: 0.8689 (m-80) cc_final: 0.8385 (m-80) REVERT: B 34 ARG cc_start: 0.5920 (mtt-85) cc_final: 0.4418 (mmm160) REVERT: B 106 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8304 (mmt180) REVERT: B 195 GLN cc_start: 0.8176 (pt0) cc_final: 0.7948 (mt0) REVERT: C 36 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7003 (mtm-85) REVERT: C 38 ARG cc_start: 0.7639 (mtp-110) cc_final: 0.7245 (mmm160) REVERT: C 181 GLN cc_start: 0.7986 (OUTLIER) cc_final: 0.6793 (tm-30) REVERT: D 208 GLU cc_start: 0.7180 (mt-10) cc_final: 0.6790 (mp0) REVERT: E 151 ILE cc_start: 0.8957 (OUTLIER) cc_final: 0.8755 (tp) REVERT: E 208 GLU cc_start: 0.7179 (mt-10) cc_final: 0.6788 (mp0) REVERT: F 34 ARG cc_start: 0.6100 (mtt-85) cc_final: 0.4417 (mmm160) REVERT: F 49 THR cc_start: 0.9000 (m) cc_final: 0.8775 (m) REVERT: F 171 ASN cc_start: 0.7614 (t0) cc_final: 0.7316 (t0) REVERT: F 203 MET cc_start: 0.8746 (mtt) cc_final: 0.8534 (mtm) REVERT: G 114 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7064 (mtm-85) REVERT: G 181 GLN cc_start: 0.7756 (OUTLIER) cc_final: 0.6723 (tp40) REVERT: G 203 MET cc_start: 0.8736 (mtt) cc_final: 0.8184 (mtt) REVERT: H 34 ARG cc_start: 0.5940 (mtt-85) cc_final: 0.4436 (mmm160) REVERT: H 106 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.8314 (mmt180) REVERT: H 195 GLN cc_start: 0.8196 (pt0) cc_final: 0.7959 (mt0) REVERT: I 36 ARG cc_start: 0.7708 (OUTLIER) cc_final: 0.7002 (mtm-85) REVERT: I 38 ARG cc_start: 0.7648 (mtp-110) cc_final: 0.7250 (mmm160) REVERT: I 181 GLN cc_start: 0.8006 (OUTLIER) cc_final: 0.6788 (tm-30) REVERT: J 38 ARG cc_start: 0.7642 (mtp-110) cc_final: 0.7338 (mmm160) REVERT: J 181 GLN cc_start: 0.7996 (OUTLIER) cc_final: 0.6796 (tm-30) REVERT: K 189 LYS cc_start: 0.8552 (OUTLIER) cc_final: 0.8239 (mtpt) REVERT: K 208 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6783 (mp0) REVERT: L 34 ARG cc_start: 0.6103 (mtt-85) cc_final: 0.4420 (mmm160) REVERT: L 49 THR cc_start: 0.9006 (m) cc_final: 0.8776 (m) REVERT: L 171 ASN cc_start: 0.7607 (t0) cc_final: 0.7308 (t0) REVERT: M 114 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7073 (mtm-85) REVERT: M 181 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.6735 (tp40) REVERT: M 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8181 (mtt) REVERT: M 228 PHE cc_start: 0.8687 (m-80) cc_final: 0.8387 (m-80) REVERT: N 34 ARG cc_start: 0.5921 (mtt-85) cc_final: 0.4420 (mmm160) REVERT: N 106 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.8313 (mmt180) REVERT: N 195 GLN cc_start: 0.8180 (pt0) cc_final: 0.7948 (mt0) REVERT: O 34 ARG cc_start: 0.5929 (mtt-85) cc_final: 0.4424 (mmm160) REVERT: O 106 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.8325 (mmt180) REVERT: O 195 GLN cc_start: 0.8184 (pt0) cc_final: 0.7961 (mt0) REVERT: O 224 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7816 (tp30) REVERT: P 36 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.6999 (mtm-85) REVERT: P 38 ARG cc_start: 0.7645 (mtp-110) cc_final: 0.7245 (mmm160) REVERT: P 181 GLN cc_start: 0.7994 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: Q 151 ILE cc_start: 0.8954 (OUTLIER) cc_final: 0.8749 (tp) REVERT: Q 208 GLU cc_start: 0.7188 (mt-10) cc_final: 0.6791 (mp0) REVERT: R 34 ARG cc_start: 0.6099 (mtt-85) cc_final: 0.4417 (mmm160) REVERT: R 49 THR cc_start: 0.9006 (m) cc_final: 0.8776 (m) REVERT: R 171 ASN cc_start: 0.7623 (t0) cc_final: 0.7325 (t0) REVERT: R 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8522 (mtm) REVERT: S 114 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7091 (mtm-85) REVERT: S 181 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.6734 (tp40) REVERT: S 203 MET cc_start: 0.8736 (mtt) cc_final: 0.8175 (mtt) REVERT: T 189 LYS cc_start: 0.8552 (OUTLIER) cc_final: 0.8239 (mtpt) REVERT: T 208 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6785 (mp0) REVERT: U 34 ARG cc_start: 0.6103 (mtt-85) cc_final: 0.4419 (mmm160) REVERT: U 49 THR cc_start: 0.9007 (m) cc_final: 0.8777 (m) REVERT: U 171 ASN cc_start: 0.7608 (t0) cc_final: 0.7309 (t0) REVERT: U 203 MET cc_start: 0.8742 (mtt) cc_final: 0.8523 (mtm) REVERT: V 114 ARG cc_start: 0.8789 (OUTLIER) cc_final: 0.7073 (mtm-85) REVERT: V 181 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.6735 (tp40) REVERT: V 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8181 (mtt) REVERT: W 34 ARG cc_start: 0.5921 (mtt-85) cc_final: 0.4418 (mmm160) REVERT: W 106 ARG cc_start: 0.8528 (OUTLIER) cc_final: 0.8314 (mmt180) REVERT: W 195 GLN cc_start: 0.8179 (pt0) cc_final: 0.7948 (mt0) REVERT: X 38 ARG cc_start: 0.7643 (mtp-110) cc_final: 0.7338 (mmm160) REVERT: X 181 GLN cc_start: 0.7996 (OUTLIER) cc_final: 0.6797 (tm-30) REVERT: Y 34 ARG cc_start: 0.6099 (mtt-85) cc_final: 0.4416 (mmm160) REVERT: Y 49 THR cc_start: 0.9001 (m) cc_final: 0.8776 (m) REVERT: Y 171 ASN cc_start: 0.7613 (t0) cc_final: 0.7316 (t0) REVERT: Y 203 MET cc_start: 0.8746 (mtt) cc_final: 0.8533 (mtm) REVERT: Z 114 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.7064 (mtm-85) REVERT: Z 181 GLN cc_start: 0.7755 (OUTLIER) cc_final: 0.6721 (tp40) REVERT: Z 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8185 (mtt) REVERT: 0 34 ARG cc_start: 0.5938 (mtt-85) cc_final: 0.4435 (mmm160) REVERT: 0 106 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8314 (mmt180) REVERT: 0 195 GLN cc_start: 0.8197 (pt0) cc_final: 0.7960 (mt0) REVERT: 1 36 ARG cc_start: 0.7707 (OUTLIER) cc_final: 0.7000 (mtm-85) REVERT: 1 38 ARG cc_start: 0.7646 (mtp-110) cc_final: 0.7248 (mmm160) REVERT: 1 181 GLN cc_start: 0.8005 (OUTLIER) cc_final: 0.6788 (tm-30) REVERT: 2 151 ILE cc_start: 0.8956 (OUTLIER) cc_final: 0.8754 (tp) REVERT: 2 208 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6791 (mp0) REVERT: 3 34 ARG cc_start: 0.5925 (mtt-85) cc_final: 0.4423 (mmm160) REVERT: 3 106 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.8313 (mmt180) REVERT: 3 195 GLN cc_start: 0.8180 (pt0) cc_final: 0.7949 (mt0) REVERT: 4 38 ARG cc_start: 0.7640 (mtp-110) cc_final: 0.7336 (mmm160) REVERT: 4 181 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.6796 (tm-30) REVERT: 5 189 LYS cc_start: 0.8553 (OUTLIER) cc_final: 0.8239 (mtpt) REVERT: 5 208 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6784 (mp0) REVERT: 6 34 ARG cc_start: 0.6103 (mtt-85) cc_final: 0.4416 (mmm160) REVERT: 6 40 LYS cc_start: 0.7842 (OUTLIER) cc_final: 0.7528 (mtpt) REVERT: 6 49 THR cc_start: 0.9006 (m) cc_final: 0.8777 (m) REVERT: 6 171 ASN cc_start: 0.7607 (t0) cc_final: 0.7307 (t0) REVERT: 6 203 MET cc_start: 0.8741 (mtt) cc_final: 0.8522 (mtm) REVERT: 7 114 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7072 (mtm-85) REVERT: 7 181 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.6735 (tp40) REVERT: 7 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8181 (mtt) REVERT: 7 228 PHE cc_start: 0.8688 (m-80) cc_final: 0.8389 (m-80) REVERT: 8 36 ARG cc_start: 0.7708 (OUTLIER) cc_final: 0.7000 (mtm-85) REVERT: 8 38 ARG cc_start: 0.7646 (mtp-110) cc_final: 0.7248 (mmm160) REVERT: 8 181 GLN cc_start: 0.8005 (OUTLIER) cc_final: 0.6788 (tm-30) REVERT: 9 151 ILE cc_start: 0.8957 (OUTLIER) cc_final: 0.8754 (tp) REVERT: 9 208 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6790 (mp0) REVERT: a 34 ARG cc_start: 0.6100 (mtt-85) cc_final: 0.4417 (mmm160) REVERT: a 49 THR cc_start: 0.9002 (m) cc_final: 0.8776 (m) REVERT: a 171 ASN cc_start: 0.7616 (t0) cc_final: 0.7319 (t0) REVERT: a 203 MET cc_start: 0.8746 (mtt) cc_final: 0.8534 (mtm) REVERT: b 114 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7064 (mtm-85) REVERT: b 181 GLN cc_start: 0.7757 (OUTLIER) cc_final: 0.6723 (tp40) REVERT: b 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8185 (mtt) REVERT: c 34 ARG cc_start: 0.5939 (mtt-85) cc_final: 0.4435 (mmm160) REVERT: c 106 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8314 (mmt180) REVERT: c 195 GLN cc_start: 0.8197 (pt0) cc_final: 0.7960 (mt0) REVERT: d 34 ARG cc_start: 0.5917 (mtt-85) cc_final: 0.4415 (mmm160) REVERT: d 106 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.8303 (mmt180) REVERT: d 195 GLN cc_start: 0.8175 (pt0) cc_final: 0.7947 (mt0) REVERT: e 36 ARG cc_start: 0.7716 (OUTLIER) cc_final: 0.7004 (mtm-85) REVERT: e 38 ARG cc_start: 0.7641 (mtp-110) cc_final: 0.7246 (mmm160) REVERT: e 181 GLN cc_start: 0.7986 (OUTLIER) cc_final: 0.6793 (tm-30) REVERT: f 208 GLU cc_start: 0.7180 (mt-10) cc_final: 0.6789 (mp0) REVERT: g 34 ARG cc_start: 0.6095 (mtt-85) cc_final: 0.4412 (mmm160) REVERT: g 49 THR cc_start: 0.9004 (m) cc_final: 0.8776 (m) REVERT: g 171 ASN cc_start: 0.7609 (t0) cc_final: 0.7310 (t0) REVERT: g 203 MET cc_start: 0.8735 (mtt) cc_final: 0.8522 (mtm) REVERT: h 114 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.7072 (mtm-85) REVERT: h 181 GLN cc_start: 0.7764 (OUTLIER) cc_final: 0.6745 (tp40) REVERT: h 203 MET cc_start: 0.8738 (mtt) cc_final: 0.8183 (mtt) REVERT: h 228 PHE cc_start: 0.8688 (m-80) cc_final: 0.8384 (m-80) REVERT: i 36 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.7005 (mtm-85) REVERT: i 38 ARG cc_start: 0.7641 (mtp-110) cc_final: 0.7246 (mmm160) REVERT: i 181 GLN cc_start: 0.7986 (OUTLIER) cc_final: 0.6795 (tm-30) REVERT: j 208 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6791 (mp0) REVERT: k 34 ARG cc_start: 0.6095 (mtt-85) cc_final: 0.4414 (mmm160) REVERT: k 49 THR cc_start: 0.9002 (m) cc_final: 0.8775 (m) REVERT: k 171 ASN cc_start: 0.7611 (t0) cc_final: 0.7312 (t0) REVERT: k 203 MET cc_start: 0.8735 (mtt) cc_final: 0.8524 (mtm) REVERT: l 114 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.7072 (mtm-85) REVERT: l 181 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.6743 (tp40) REVERT: l 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8183 (mtt) REVERT: l 228 PHE cc_start: 0.8689 (m-80) cc_final: 0.8385 (m-80) REVERT: m 34 ARG cc_start: 0.5922 (mtt-85) cc_final: 0.4420 (mmm160) REVERT: m 106 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8301 (mmt180) REVERT: m 195 GLN cc_start: 0.8176 (pt0) cc_final: 0.7948 (mt0) REVERT: n 151 ILE cc_start: 0.8954 (OUTLIER) cc_final: 0.8750 (tp) REVERT: n 208 GLU cc_start: 0.7176 (mt-10) cc_final: 0.6793 (mp0) REVERT: o 34 ARG cc_start: 0.6100 (mtt-85) cc_final: 0.4419 (mmm160) REVERT: o 49 THR cc_start: 0.9001 (m) cc_final: 0.8771 (m) REVERT: o 171 ASN cc_start: 0.7626 (t0) cc_final: 0.7326 (t0) REVERT: o 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8521 (mtm) REVERT: p 114 ARG cc_start: 0.8789 (OUTLIER) cc_final: 0.7086 (mtm-85) REVERT: p 181 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.6734 (tp40) REVERT: p 203 MET cc_start: 0.8736 (mtt) cc_final: 0.8175 (mtt) REVERT: q 34 ARG cc_start: 0.5930 (mtt-85) cc_final: 0.4426 (mmm160) REVERT: q 106 ARG cc_start: 0.8539 (OUTLIER) cc_final: 0.8326 (mmt180) REVERT: q 195 GLN cc_start: 0.8184 (pt0) cc_final: 0.7961 (mt0) REVERT: q 224 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7817 (tp30) REVERT: r 36 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.6998 (mtm-85) REVERT: r 38 ARG cc_start: 0.7645 (mtp-110) cc_final: 0.7244 (mmm160) REVERT: r 181 GLN cc_start: 0.7994 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: s 34 ARG cc_start: 0.6098 (mtt-85) cc_final: 0.4418 (mmm160) REVERT: s 49 THR cc_start: 0.9006 (m) cc_final: 0.8776 (m) REVERT: s 171 ASN cc_start: 0.7619 (t0) cc_final: 0.7321 (t0) REVERT: s 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8522 (mtm) REVERT: t 114 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7087 (mtm-85) REVERT: t 181 GLN cc_start: 0.7763 (OUTLIER) cc_final: 0.6735 (tp40) REVERT: t 203 MET cc_start: 0.8736 (mtt) cc_final: 0.8176 (mtt) REVERT: v 34 ARG cc_start: 0.5930 (mtt-85) cc_final: 0.4425 (mmm160) REVERT: v 106 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.8324 (mmt180) REVERT: v 195 GLN cc_start: 0.8184 (pt0) cc_final: 0.7961 (mt0) REVERT: v 224 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7815 (tp30) REVERT: w 36 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.6999 (mtm-85) REVERT: w 38 ARG cc_start: 0.7645 (mtp-110) cc_final: 0.7245 (mmm160) REVERT: w 181 GLN cc_start: 0.7995 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: x 151 ILE cc_start: 0.8955 (OUTLIER) cc_final: 0.8750 (tp) REVERT: x 208 GLU cc_start: 0.7187 (mt-10) cc_final: 0.6791 (mp0) outliers start: 471 outliers final: 189 residues processed: 1521 average time/residue: 1.8895 time to fit residues: 3881.2570 Evaluate side-chains 1454 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1195 time to evaluate : 8.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 114 ARG Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 179 ASN Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 106 ARG Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 195 GLN Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 114 ARG Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 179 ASN Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 106 ARG Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 159 LYS Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 146 SER Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain K residue 159 LYS Chi-restraints excluded: chain K residue 189 LYS Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 114 ARG Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 179 ASN Chi-restraints excluded: chain M residue 181 GLN Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 159 LYS Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 106 ARG Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 146 SER Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 146 SER Chi-restraints excluded: chain Q residue 151 ILE Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain Q residue 195 GLN Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 114 ARG Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 179 ASN Chi-restraints excluded: chain S residue 181 GLN Chi-restraints excluded: chain T residue 146 SER Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain T residue 159 LYS Chi-restraints excluded: chain T residue 189 LYS Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 114 ARG Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain V residue 179 ASN Chi-restraints excluded: chain V residue 181 GLN Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 106 ARG Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 146 SER Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 179 ASN Chi-restraints excluded: chain Z residue 181 GLN Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 106 ARG Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 159 LYS Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 146 SER Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 146 SER Chi-restraints excluded: chain 2 residue 151 ILE Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 2 residue 195 GLN Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 106 ARG Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 159 LYS Chi-restraints excluded: chain 4 residue 146 SER Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 146 SER Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 5 residue 159 LYS Chi-restraints excluded: chain 5 residue 189 LYS Chi-restraints excluded: chain 6 residue 40 LYS Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 114 ARG Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 179 ASN Chi-restraints excluded: chain 7 residue 181 GLN Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 146 SER Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 146 SER Chi-restraints excluded: chain 9 residue 151 ILE Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain 9 residue 195 GLN Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 114 ARG Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain b residue 179 ASN Chi-restraints excluded: chain b residue 181 GLN Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 106 ARG Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 159 LYS Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 106 ARG Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 159 LYS Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 146 SER Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 146 SER Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain f residue 159 LYS Chi-restraints excluded: chain f residue 195 GLN Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 114 ARG Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain h residue 179 ASN Chi-restraints excluded: chain h residue 181 GLN Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 146 SER Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain j residue 159 LYS Chi-restraints excluded: chain j residue 195 GLN Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 114 ARG Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain l residue 179 ASN Chi-restraints excluded: chain l residue 181 GLN Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 106 ARG Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 159 LYS Chi-restraints excluded: chain n residue 146 SER Chi-restraints excluded: chain n residue 151 ILE Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain n residue 195 GLN Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 114 ARG Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain p residue 179 ASN Chi-restraints excluded: chain p residue 181 GLN Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 106 ARG Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain q residue 224 GLU Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 146 SER Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 114 ARG Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain t residue 179 ASN Chi-restraints excluded: chain t residue 181 GLN Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 106 ARG Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 159 LYS Chi-restraints excluded: chain v residue 224 GLU Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 146 SER Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 146 SER Chi-restraints excluded: chain x residue 151 ILE Chi-restraints excluded: chain x residue 153 THR Chi-restraints excluded: chain x residue 159 LYS Chi-restraints excluded: chain x residue 195 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 966 optimal weight: 8.9990 chunk 658 optimal weight: 10.0000 chunk 16 optimal weight: 20.0000 chunk 863 optimal weight: 9.9990 chunk 478 optimal weight: 9.9990 chunk 989 optimal weight: 6.9990 chunk 801 optimal weight: 10.0000 chunk 1 optimal weight: 10.0000 chunk 592 optimal weight: 0.9990 chunk 1041 optimal weight: 5.9990 chunk 292 optimal weight: 4.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 149 HIS ** B 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 221 GLN C 69 HIS C 207 ASN D 69 HIS ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN E 69 HIS ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN F 213 GLN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 149 HIS ** H 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 181 GLN ** H 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 221 GLN I 69 HIS I 207 ASN J 69 HIS J 207 ASN K 69 HIS ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 179 ASN ** N 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 179 ASN O 181 GLN ** O 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 221 GLN P 69 HIS P 207 ASN Q 69 HIS ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 69 HIS ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN U 213 GLN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 69 HIS W 149 HIS ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 221 GLN X 69 HIS X 207 ASN Y 213 GLN ** Z 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 181 GLN ** 0 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 221 GLN 1 69 HIS 1 207 ASN 2 69 HIS ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 69 HIS ** 3 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 181 GLN ** 3 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 69 HIS 4 207 ASN 5 69 HIS ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN 6 213 GLN ** 7 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 69 HIS 8 207 ASN 9 69 HIS ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 149 HIS c 179 ASN c 181 GLN ** c 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 221 GLN d 149 HIS ** d 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 181 GLN ** d 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 221 GLN e 69 HIS e 207 ASN f 69 HIS ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 69 HIS i 207 ASN j 69 HIS ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 179 ASN ** m 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 69 HIS ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 149 HIS q 179 ASN ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 221 GLN r 69 HIS r 207 ASN s 213 GLN ** t 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 69 HIS v 179 ASN ** v 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 69 HIS w 207 ASN x 69 HIS ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 89 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8255 moved from start: 0.2572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.048 105000 Z= 0.389 Angle : 0.623 8.312 142800 Z= 0.313 Chirality : 0.044 0.181 13980 Planarity : 0.006 0.104 18780 Dihedral : 5.700 33.061 13740 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.65 % Favored : 95.85 % Rotamer: Outliers : 4.62 % Allowed : 15.47 % Favored : 79.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.85 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.07), residues: 11940 helix: -0.33 (0.15), residues: 660 sheet: -1.76 (0.07), residues: 4740 loop : -1.89 (0.07), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP K 156 HIS 0.005 0.002 HIS p 158 PHE 0.018 0.002 PHE u 175 TYR 0.017 0.002 TYR 9 116 ARG 0.005 0.001 ARG v 95 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1756 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 491 poor density : 1265 time to evaluate : 8.903 Fit side-chains REVERT: u 34 ARG cc_start: 0.6152 (mtt-85) cc_final: 0.4424 (mmm160) REVERT: u 106 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8229 (tpp-160) REVERT: u 171 ASN cc_start: 0.7641 (t0) cc_final: 0.7310 (t0) REVERT: u 176 GLN cc_start: 0.9032 (OUTLIER) cc_final: 0.8816 (pt0) REVERT: u 181 GLN cc_start: 0.8043 (OUTLIER) cc_final: 0.7089 (tt0) REVERT: A 106 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.7913 (mmt180) REVERT: A 114 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: A 181 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.6761 (tp40) REVERT: A 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8150 (mtt) REVERT: A 228 PHE cc_start: 0.8712 (m-80) cc_final: 0.8477 (m-80) REVERT: B 34 ARG cc_start: 0.5914 (mtt-85) cc_final: 0.4497 (mmm160) REVERT: B 106 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8329 (mmt180) REVERT: B 152 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.8157 (mtm-85) REVERT: B 195 GLN cc_start: 0.8200 (pt0) cc_final: 0.7970 (mt0) REVERT: C 36 ARG cc_start: 0.7721 (OUTLIER) cc_final: 0.7021 (mtm-85) REVERT: C 38 ARG cc_start: 0.7770 (mtp-110) cc_final: 0.7364 (mmm160) REVERT: C 92 LYS cc_start: 0.9002 (OUTLIER) cc_final: 0.8590 (tttp) REVERT: C 100 LYS cc_start: 0.8870 (ttmm) cc_final: 0.8620 (ttpt) REVERT: C 106 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8374 (tpt90) REVERT: C 181 GLN cc_start: 0.8060 (OUTLIER) cc_final: 0.6848 (tm-30) REVERT: D 208 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6736 (mp0) REVERT: E 151 ILE cc_start: 0.8989 (OUTLIER) cc_final: 0.8787 (tp) REVERT: E 208 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6732 (mp0) REVERT: F 34 ARG cc_start: 0.6154 (mtt-85) cc_final: 0.4424 (mmm160) REVERT: F 106 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8237 (tpp-160) REVERT: F 171 ASN cc_start: 0.7533 (t0) cc_final: 0.7237 (t0) REVERT: F 176 GLN cc_start: 0.9026 (OUTLIER) cc_final: 0.8813 (pt0) REVERT: F 181 GLN cc_start: 0.8067 (OUTLIER) cc_final: 0.7108 (tt0) REVERT: G 106 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7910 (mmt180) REVERT: G 114 ARG cc_start: 0.8773 (OUTLIER) cc_final: 0.7017 (mtm-85) REVERT: G 181 GLN cc_start: 0.7795 (OUTLIER) cc_final: 0.6743 (tp40) REVERT: G 203 MET cc_start: 0.8743 (mtt) cc_final: 0.8201 (mtt) REVERT: G 228 PHE cc_start: 0.8657 (m-80) cc_final: 0.8379 (m-80) REVERT: H 34 ARG cc_start: 0.5939 (mtt-85) cc_final: 0.4501 (mmm160) REVERT: H 106 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8333 (mmt180) REVERT: H 152 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8113 (mtm-85) REVERT: H 181 GLN cc_start: 0.7955 (OUTLIER) cc_final: 0.7726 (tm-30) REVERT: H 195 GLN cc_start: 0.8226 (pt0) cc_final: 0.7982 (mt0) REVERT: I 36 ARG cc_start: 0.7714 (OUTLIER) cc_final: 0.7022 (mtm-85) REVERT: I 38 ARG cc_start: 0.7778 (mtp-110) cc_final: 0.7365 (mmm160) REVERT: I 92 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8597 (tttp) REVERT: I 100 LYS cc_start: 0.8880 (ttmm) cc_final: 0.8624 (ttpt) REVERT: I 106 ARG cc_start: 0.8702 (OUTLIER) cc_final: 0.8380 (tpt90) REVERT: I 181 GLN cc_start: 0.8082 (OUTLIER) cc_final: 0.6845 (tm-30) REVERT: J 38 ARG cc_start: 0.7802 (mtp-110) cc_final: 0.7384 (mmm160) REVERT: J 92 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8605 (tttp) REVERT: J 100 LYS cc_start: 0.8870 (ttmm) cc_final: 0.8617 (ttpt) REVERT: J 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8377 (tpt90) REVERT: J 181 GLN cc_start: 0.8072 (OUTLIER) cc_final: 0.6854 (tm-30) REVERT: K 208 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6730 (mp0) REVERT: L 34 ARG cc_start: 0.6163 (mtt-85) cc_final: 0.4429 (mmm160) REVERT: L 106 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8234 (tpp-160) REVERT: L 171 ASN cc_start: 0.7641 (t0) cc_final: 0.7312 (t0) REVERT: L 176 GLN cc_start: 0.9029 (OUTLIER) cc_final: 0.8809 (pt0) REVERT: L 181 GLN cc_start: 0.8046 (OUTLIER) cc_final: 0.7084 (tt0) REVERT: M 106 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7915 (mmt180) REVERT: M 114 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: M 181 GLN cc_start: 0.7799 (OUTLIER) cc_final: 0.6752 (tp40) REVERT: M 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8195 (mtt) REVERT: M 228 PHE cc_start: 0.8710 (m-80) cc_final: 0.8478 (m-80) REVERT: N 34 ARG cc_start: 0.5908 (mtt-85) cc_final: 0.4491 (mmm160) REVERT: N 106 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8332 (mmt180) REVERT: N 152 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8113 (mtm-85) REVERT: N 195 GLN cc_start: 0.8204 (pt0) cc_final: 0.7972 (mt0) REVERT: O 34 ARG cc_start: 0.5920 (mtt-85) cc_final: 0.4486 (mmm160) REVERT: O 106 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.8335 (mmt180) REVERT: O 152 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.8112 (mtm-85) REVERT: O 195 GLN cc_start: 0.8210 (pt0) cc_final: 0.7982 (mt0) REVERT: O 224 GLU cc_start: 0.8187 (OUTLIER) cc_final: 0.7884 (tp30) REVERT: P 36 ARG cc_start: 0.7710 (OUTLIER) cc_final: 0.7013 (mtm-85) REVERT: P 38 ARG cc_start: 0.7776 (mtp-110) cc_final: 0.7358 (mmm160) REVERT: P 92 LYS cc_start: 0.9005 (OUTLIER) cc_final: 0.8594 (tttp) REVERT: P 100 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8623 (ttpt) REVERT: P 106 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.8380 (tpt90) REVERT: P 181 GLN cc_start: 0.8064 (OUTLIER) cc_final: 0.6849 (tm-30) REVERT: Q 151 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8785 (tp) REVERT: Q 208 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6735 (mp0) REVERT: R 34 ARG cc_start: 0.6157 (mtt-85) cc_final: 0.4424 (mmm160) REVERT: R 53 GLU cc_start: 0.8225 (tp30) cc_final: 0.8024 (tp30) REVERT: R 106 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8238 (tpp-160) REVERT: R 171 ASN cc_start: 0.7546 (t0) cc_final: 0.7245 (t0) REVERT: R 176 GLN cc_start: 0.9033 (OUTLIER) cc_final: 0.8809 (pt0) REVERT: R 181 GLN cc_start: 0.8044 (OUTLIER) cc_final: 0.7090 (tt0) REVERT: S 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7903 (mmt180) REVERT: S 114 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.7035 (mtm-85) REVERT: S 181 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.6748 (tp40) REVERT: S 203 MET cc_start: 0.8736 (mtt) cc_final: 0.8192 (mtt) REVERT: S 228 PHE cc_start: 0.8627 (m-80) cc_final: 0.8356 (m-80) REVERT: T 208 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6729 (mp0) REVERT: U 34 ARG cc_start: 0.6164 (mtt-85) cc_final: 0.4431 (mmm160) REVERT: U 106 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8232 (tpp-160) REVERT: U 171 ASN cc_start: 0.7641 (t0) cc_final: 0.7311 (t0) REVERT: U 176 GLN cc_start: 0.9029 (OUTLIER) cc_final: 0.8808 (pt0) REVERT: U 181 GLN cc_start: 0.8043 (OUTLIER) cc_final: 0.7082 (tt0) REVERT: V 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7904 (mmt180) REVERT: V 114 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: V 181 GLN cc_start: 0.7799 (OUTLIER) cc_final: 0.6752 (tp40) REVERT: V 203 MET cc_start: 0.8743 (mtt) cc_final: 0.8194 (mtt) REVERT: V 228 PHE cc_start: 0.8624 (m-80) cc_final: 0.8380 (m-80) REVERT: W 34 ARG cc_start: 0.5920 (mtt-85) cc_final: 0.4498 (mmm160) REVERT: W 106 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8332 (mmt180) REVERT: W 152 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.8117 (mtm-85) REVERT: W 195 GLN cc_start: 0.8204 (pt0) cc_final: 0.7970 (mt0) REVERT: X 38 ARG cc_start: 0.7802 (mtp-110) cc_final: 0.7385 (mmm160) REVERT: X 92 LYS cc_start: 0.9012 (OUTLIER) cc_final: 0.8604 (tttp) REVERT: X 100 LYS cc_start: 0.8870 (ttmm) cc_final: 0.8616 (ttpt) REVERT: X 106 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8375 (tpt90) REVERT: X 181 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.6854 (tm-30) REVERT: Y 34 ARG cc_start: 0.6153 (mtt-85) cc_final: 0.4424 (mmm160) REVERT: Y 106 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.8236 (tpp-160) REVERT: Y 171 ASN cc_start: 0.7534 (t0) cc_final: 0.7237 (t0) REVERT: Y 176 GLN cc_start: 0.9026 (OUTLIER) cc_final: 0.8811 (pt0) REVERT: Y 181 GLN cc_start: 0.8062 (OUTLIER) cc_final: 0.7103 (tt0) REVERT: Z 106 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7909 (mmt180) REVERT: Z 114 ARG cc_start: 0.8773 (OUTLIER) cc_final: 0.7016 (mtm-85) REVERT: Z 181 GLN cc_start: 0.7792 (OUTLIER) cc_final: 0.6736 (tp40) REVERT: Z 203 MET cc_start: 0.8743 (mtt) cc_final: 0.8201 (mtt) REVERT: Z 228 PHE cc_start: 0.8660 (m-80) cc_final: 0.8386 (m-80) REVERT: 0 34 ARG cc_start: 0.5937 (mtt-85) cc_final: 0.4489 (mmm160) REVERT: 0 106 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8332 (mmt180) REVERT: 0 152 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.8113 (mtm-85) REVERT: 0 181 GLN cc_start: 0.7956 (OUTLIER) cc_final: 0.7706 (tp40) REVERT: 0 195 GLN cc_start: 0.8225 (pt0) cc_final: 0.7981 (mt0) REVERT: 1 36 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7023 (mtm-85) REVERT: 1 38 ARG cc_start: 0.7778 (mtp-110) cc_final: 0.7364 (mmm160) REVERT: 1 92 LYS cc_start: 0.9002 (OUTLIER) cc_final: 0.8595 (tttp) REVERT: 1 100 LYS cc_start: 0.8880 (ttmm) cc_final: 0.8624 (ttpt) REVERT: 1 106 ARG cc_start: 0.8701 (OUTLIER) cc_final: 0.8379 (tpt90) REVERT: 1 181 GLN cc_start: 0.8083 (OUTLIER) cc_final: 0.6850 (tm-30) REVERT: 2 151 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8788 (tp) REVERT: 2 208 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6735 (mp0) REVERT: 3 34 ARG cc_start: 0.5922 (mtt-85) cc_final: 0.4491 (mmm160) REVERT: 3 106 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8332 (mmt180) REVERT: 3 152 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8112 (mtm-85) REVERT: 3 181 GLN cc_start: 0.7943 (OUTLIER) cc_final: 0.7719 (tm-30) REVERT: 3 195 GLN cc_start: 0.8204 (pt0) cc_final: 0.7969 (mt0) REVERT: 4 38 ARG cc_start: 0.7801 (mtp-110) cc_final: 0.7385 (mmm160) REVERT: 4 92 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8606 (tttp) REVERT: 4 100 LYS cc_start: 0.8870 (ttmm) cc_final: 0.8618 (ttpt) REVERT: 4 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8376 (tpt90) REVERT: 4 181 GLN cc_start: 0.8072 (OUTLIER) cc_final: 0.6855 (tm-30) REVERT: 5 208 GLU cc_start: 0.7136 (mt-10) cc_final: 0.6731 (mp0) REVERT: 6 34 ARG cc_start: 0.6165 (mtt-85) cc_final: 0.4428 (mmm160) REVERT: 6 40 LYS cc_start: 0.7819 (OUTLIER) cc_final: 0.7542 (mtpt) REVERT: 6 106 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.8232 (tpp-160) REVERT: 6 171 ASN cc_start: 0.7641 (t0) cc_final: 0.7310 (t0) REVERT: 6 176 GLN cc_start: 0.9030 (OUTLIER) cc_final: 0.8810 (pt0) REVERT: 6 181 GLN cc_start: 0.8044 (OUTLIER) cc_final: 0.7078 (tt0) REVERT: 7 106 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.7906 (mmt180) REVERT: 7 114 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: 7 181 GLN cc_start: 0.7799 (OUTLIER) cc_final: 0.6754 (tp40) REVERT: 7 203 MET cc_start: 0.8742 (mtt) cc_final: 0.8194 (mtt) REVERT: 7 228 PHE cc_start: 0.8710 (m-80) cc_final: 0.8477 (m-80) REVERT: 8 36 ARG cc_start: 0.7714 (OUTLIER) cc_final: 0.7021 (mtm-85) REVERT: 8 38 ARG cc_start: 0.7777 (mtp-110) cc_final: 0.7364 (mmm160) REVERT: 8 92 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8598 (tttp) REVERT: 8 100 LYS cc_start: 0.8879 (ttmm) cc_final: 0.8623 (ttpt) REVERT: 8 106 ARG cc_start: 0.8701 (OUTLIER) cc_final: 0.8379 (tpt90) REVERT: 8 181 GLN cc_start: 0.8083 (OUTLIER) cc_final: 0.6846 (tm-30) REVERT: 9 208 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6734 (mp0) REVERT: a 34 ARG cc_start: 0.6155 (mtt-85) cc_final: 0.4423 (mmm160) REVERT: a 106 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8235 (tpp-160) REVERT: a 171 ASN cc_start: 0.7539 (t0) cc_final: 0.7240 (t0) REVERT: a 176 GLN cc_start: 0.9026 (OUTLIER) cc_final: 0.8815 (pt0) REVERT: a 181 GLN cc_start: 0.8063 (OUTLIER) cc_final: 0.7103 (tt0) REVERT: b 106 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.7909 (mmt180) REVERT: b 114 ARG cc_start: 0.8773 (OUTLIER) cc_final: 0.7017 (mtm-85) REVERT: b 181 GLN cc_start: 0.7795 (OUTLIER) cc_final: 0.6743 (tp40) REVERT: b 203 MET cc_start: 0.8742 (mtt) cc_final: 0.8200 (mtt) REVERT: b 228 PHE cc_start: 0.8626 (m-80) cc_final: 0.8352 (m-80) REVERT: c 34 ARG cc_start: 0.5927 (mtt-85) cc_final: 0.4499 (mmm160) REVERT: c 152 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8120 (mtm-85) REVERT: c 181 GLN cc_start: 0.7927 (OUTLIER) cc_final: 0.7720 (tm-30) REVERT: c 195 GLN cc_start: 0.8225 (pt0) cc_final: 0.7984 (mt0) REVERT: d 34 ARG cc_start: 0.5916 (mtt-85) cc_final: 0.4490 (mmm160) REVERT: d 152 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.8157 (mtm-85) REVERT: d 181 GLN cc_start: 0.7933 (OUTLIER) cc_final: 0.7724 (tm-30) REVERT: d 195 GLN cc_start: 0.8200 (pt0) cc_final: 0.7968 (mt0) REVERT: e 36 ARG cc_start: 0.7721 (OUTLIER) cc_final: 0.7022 (mtm-85) REVERT: e 38 ARG cc_start: 0.7771 (mtp-110) cc_final: 0.7363 (mmm160) REVERT: e 92 LYS cc_start: 0.9002 (OUTLIER) cc_final: 0.8591 (tttp) REVERT: e 100 LYS cc_start: 0.8871 (ttmm) cc_final: 0.8620 (ttpt) REVERT: e 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8374 (tpt90) REVERT: e 181 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.6849 (tm-30) REVERT: f 208 GLU cc_start: 0.7135 (mt-10) cc_final: 0.6737 (mp0) REVERT: g 34 ARG cc_start: 0.6151 (mtt-85) cc_final: 0.4422 (mmm160) REVERT: g 53 GLU cc_start: 0.8220 (tp30) cc_final: 0.8016 (tp30) REVERT: g 106 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.8230 (tpp-160) REVERT: g 171 ASN cc_start: 0.7641 (t0) cc_final: 0.7310 (t0) REVERT: g 176 GLN cc_start: 0.9033 (OUTLIER) cc_final: 0.8818 (pt0) REVERT: g 181 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.7089 (tt0) REVERT: h 106 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7904 (mmt180) REVERT: h 114 ARG cc_start: 0.8778 (OUTLIER) cc_final: 0.7024 (mtm-85) REVERT: h 181 GLN cc_start: 0.7803 (OUTLIER) cc_final: 0.6764 (tp40) REVERT: h 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8149 (mtt) REVERT: h 228 PHE cc_start: 0.8712 (m-80) cc_final: 0.8477 (m-80) REVERT: i 36 ARG cc_start: 0.7721 (OUTLIER) cc_final: 0.7023 (mtm-85) REVERT: i 38 ARG cc_start: 0.7771 (mtp-110) cc_final: 0.7363 (mmm160) REVERT: i 92 LYS cc_start: 0.9002 (OUTLIER) cc_final: 0.8591 (tttp) REVERT: i 100 LYS cc_start: 0.8871 (ttmm) cc_final: 0.8618 (ttpt) REVERT: i 106 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8377 (tpt90) REVERT: i 181 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.6848 (tm-30) REVERT: j 208 GLU cc_start: 0.7155 (mt-10) cc_final: 0.6748 (mp0) REVERT: k 34 ARG cc_start: 0.6152 (mtt-85) cc_final: 0.4424 (mmm160) REVERT: k 53 GLU cc_start: 0.8219 (tp30) cc_final: 0.8015 (tp30) REVERT: k 106 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8232 (tpp-160) REVERT: k 171 ASN cc_start: 0.7642 (t0) cc_final: 0.7311 (t0) REVERT: k 176 GLN cc_start: 0.9033 (OUTLIER) cc_final: 0.8817 (pt0) REVERT: k 181 GLN cc_start: 0.8043 (OUTLIER) cc_final: 0.7092 (tt0) REVERT: l 106 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7904 (mmt180) REVERT: l 114 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.7025 (mtm-85) REVERT: l 181 GLN cc_start: 0.7802 (OUTLIER) cc_final: 0.6762 (tp40) REVERT: l 203 MET cc_start: 0.8737 (mtt) cc_final: 0.8147 (mtt) REVERT: l 228 PHE cc_start: 0.8712 (m-80) cc_final: 0.8477 (m-80) REVERT: m 34 ARG cc_start: 0.5905 (mtt-85) cc_final: 0.4499 (mmm160) REVERT: m 195 GLN cc_start: 0.8200 (pt0) cc_final: 0.7971 (mt0) REVERT: n 151 ILE cc_start: 0.8984 (OUTLIER) cc_final: 0.8783 (tp) REVERT: n 208 GLU cc_start: 0.7084 (mt-10) cc_final: 0.6653 (mp0) REVERT: o 34 ARG cc_start: 0.6158 (mtt-85) cc_final: 0.4425 (mmm160) REVERT: o 53 GLU cc_start: 0.8225 (tp30) cc_final: 0.8021 (tp30) REVERT: o 106 ARG cc_start: 0.8692 (OUTLIER) cc_final: 0.8240 (tpp-160) REVERT: o 171 ASN cc_start: 0.7547 (t0) cc_final: 0.7245 (t0) REVERT: o 176 GLN cc_start: 0.9036 (OUTLIER) cc_final: 0.8811 (pt0) REVERT: o 181 GLN cc_start: 0.8046 (OUTLIER) cc_final: 0.7092 (tt0) REVERT: p 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7902 (mmt180) REVERT: p 114 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7034 (mtm-85) REVERT: p 181 GLN cc_start: 0.7802 (OUTLIER) cc_final: 0.6749 (tp40) REVERT: p 203 MET cc_start: 0.8735 (mtt) cc_final: 0.8192 (mtt) REVERT: p 228 PHE cc_start: 0.8626 (m-80) cc_final: 0.8355 (m-80) REVERT: q 34 ARG cc_start: 0.5919 (mtt-85) cc_final: 0.4505 (mmm160) REVERT: q 106 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.8335 (mmt180) REVERT: q 152 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8110 (mtm-85) REVERT: q 195 GLN cc_start: 0.8210 (pt0) cc_final: 0.7986 (mt0) REVERT: q 224 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7880 (tp30) REVERT: r 36 ARG cc_start: 0.7709 (OUTLIER) cc_final: 0.7011 (mtm-85) REVERT: r 38 ARG cc_start: 0.7775 (mtp-110) cc_final: 0.7359 (mmm160) REVERT: r 92 LYS cc_start: 0.9003 (OUTLIER) cc_final: 0.8591 (tttp) REVERT: r 100 LYS cc_start: 0.8876 (ttmm) cc_final: 0.8621 (ttpt) REVERT: r 106 ARG cc_start: 0.8700 (OUTLIER) cc_final: 0.8380 (tpt90) REVERT: r 181 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.6847 (tm-30) REVERT: s 34 ARG cc_start: 0.6157 (mtt-85) cc_final: 0.4425 (mmm160) REVERT: s 53 GLU cc_start: 0.8228 (tp30) cc_final: 0.8027 (tp30) REVERT: s 106 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8241 (tpp-160) REVERT: s 171 ASN cc_start: 0.7541 (t0) cc_final: 0.7242 (t0) REVERT: s 176 GLN cc_start: 0.9033 (OUTLIER) cc_final: 0.8809 (pt0) REVERT: s 181 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.7092 (tt0) REVERT: t 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7901 (mmt180) REVERT: t 114 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.7034 (mtm-85) REVERT: t 181 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.6749 (tp40) REVERT: t 203 MET cc_start: 0.8736 (mtt) cc_final: 0.8192 (mtt) REVERT: t 228 PHE cc_start: 0.8627 (m-80) cc_final: 0.8354 (m-80) REVERT: v 34 ARG cc_start: 0.5916 (mtt-85) cc_final: 0.4503 (mmm160) REVERT: v 106 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.8336 (mmt180) REVERT: v 152 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8102 (mtm-85) REVERT: v 195 GLN cc_start: 0.8209 (pt0) cc_final: 0.7986 (mt0) REVERT: v 224 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7882 (tp30) REVERT: w 36 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.7012 (mtm-85) REVERT: w 38 ARG cc_start: 0.7776 (mtp-110) cc_final: 0.7360 (mmm160) REVERT: w 92 LYS cc_start: 0.9003 (OUTLIER) cc_final: 0.8590 (tttp) REVERT: w 100 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8623 (ttpt) REVERT: w 106 ARG cc_start: 0.8700 (OUTLIER) cc_final: 0.8378 (tpt90) REVERT: w 181 GLN cc_start: 0.8064 (OUTLIER) cc_final: 0.6848 (tm-30) REVERT: x 151 ILE cc_start: 0.8987 (OUTLIER) cc_final: 0.8786 (tp) REVERT: x 208 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6735 (mp0) outliers start: 491 outliers final: 178 residues processed: 1616 average time/residue: 2.0097 time to fit residues: 4337.7963 Evaluate side-chains 1551 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1222 time to evaluate : 8.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 106 ARG Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain u residue 176 GLN Chi-restraints excluded: chain u residue 181 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 106 ARG Chi-restraints excluded: chain A residue 114 ARG Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 106 ARG Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 92 LYS Chi-restraints excluded: chain C residue 106 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 195 GLN Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain E residue 195 GLN Chi-restraints excluded: chain F residue 106 ARG Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 176 GLN Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 106 ARG Chi-restraints excluded: chain G residue 114 ARG Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 106 ARG Chi-restraints excluded: chain H residue 152 ARG Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 159 LYS Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 92 LYS Chi-restraints excluded: chain I residue 106 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 92 LYS Chi-restraints excluded: chain J residue 106 ARG Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 146 SER Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain K residue 159 LYS Chi-restraints excluded: chain L residue 106 ARG Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain L residue 176 GLN Chi-restraints excluded: chain L residue 181 GLN Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 106 ARG Chi-restraints excluded: chain M residue 114 ARG Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 181 GLN Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 152 ARG Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 159 LYS Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 106 ARG Chi-restraints excluded: chain O residue 152 ARG Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain O residue 224 GLU Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 92 LYS Chi-restraints excluded: chain P residue 106 ARG Chi-restraints excluded: chain P residue 146 SER Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 146 SER Chi-restraints excluded: chain Q residue 151 ILE Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain Q residue 195 GLN Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 176 GLN Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 106 ARG Chi-restraints excluded: chain S residue 114 ARG Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 181 GLN Chi-restraints excluded: chain T residue 146 SER Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain T residue 159 LYS Chi-restraints excluded: chain U residue 106 ARG Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain U residue 176 GLN Chi-restraints excluded: chain U residue 181 GLN Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 106 ARG Chi-restraints excluded: chain V residue 114 ARG Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain V residue 181 GLN Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 106 ARG Chi-restraints excluded: chain W residue 152 ARG Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 92 LYS Chi-restraints excluded: chain X residue 106 ARG Chi-restraints excluded: chain X residue 146 SER Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 106 ARG Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Y residue 176 GLN Chi-restraints excluded: chain Y residue 181 GLN Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 106 ARG Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 181 GLN Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 106 ARG Chi-restraints excluded: chain 0 residue 152 ARG Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 159 LYS Chi-restraints excluded: chain 0 residue 181 GLN Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 92 LYS Chi-restraints excluded: chain 1 residue 106 ARG Chi-restraints excluded: chain 1 residue 146 SER Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 146 SER Chi-restraints excluded: chain 2 residue 151 ILE Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 2 residue 195 GLN Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 106 ARG Chi-restraints excluded: chain 3 residue 152 ARG Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 159 LYS Chi-restraints excluded: chain 3 residue 181 GLN Chi-restraints excluded: chain 4 residue 92 LYS Chi-restraints excluded: chain 4 residue 106 ARG Chi-restraints excluded: chain 4 residue 146 SER Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 146 SER Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 5 residue 159 LYS Chi-restraints excluded: chain 6 residue 40 LYS Chi-restraints excluded: chain 6 residue 106 ARG Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 6 residue 176 GLN Chi-restraints excluded: chain 6 residue 181 GLN Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 106 ARG Chi-restraints excluded: chain 7 residue 114 ARG Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 181 GLN Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 92 LYS Chi-restraints excluded: chain 8 residue 106 ARG Chi-restraints excluded: chain 8 residue 146 SER Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 146 SER Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain 9 residue 195 GLN Chi-restraints excluded: chain a residue 106 ARG Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain a residue 176 GLN Chi-restraints excluded: chain a residue 181 GLN Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 106 ARG Chi-restraints excluded: chain b residue 114 ARG Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain b residue 181 GLN Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 152 ARG Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 159 LYS Chi-restraints excluded: chain c residue 181 GLN Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 152 ARG Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 159 LYS Chi-restraints excluded: chain d residue 181 GLN Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 92 LYS Chi-restraints excluded: chain e residue 106 ARG Chi-restraints excluded: chain e residue 146 SER Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 146 SER Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain f residue 159 LYS Chi-restraints excluded: chain f residue 195 GLN Chi-restraints excluded: chain g residue 106 ARG Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain g residue 176 GLN Chi-restraints excluded: chain g residue 181 GLN Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 106 ARG Chi-restraints excluded: chain h residue 114 ARG Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain h residue 181 GLN Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 92 LYS Chi-restraints excluded: chain i residue 106 ARG Chi-restraints excluded: chain i residue 146 SER Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 146 SER Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain j residue 159 LYS Chi-restraints excluded: chain j residue 195 GLN Chi-restraints excluded: chain k residue 106 ARG Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain k residue 176 GLN Chi-restraints excluded: chain k residue 181 GLN Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 106 ARG Chi-restraints excluded: chain l residue 114 ARG Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain l residue 181 GLN Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 152 ARG Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 159 LYS Chi-restraints excluded: chain n residue 146 SER Chi-restraints excluded: chain n residue 151 ILE Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain n residue 195 GLN Chi-restraints excluded: chain o residue 106 ARG Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain o residue 176 GLN Chi-restraints excluded: chain o residue 181 GLN Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 106 ARG Chi-restraints excluded: chain p residue 114 ARG Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain p residue 181 GLN Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 106 ARG Chi-restraints excluded: chain q residue 152 ARG Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain q residue 224 GLU Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 92 LYS Chi-restraints excluded: chain r residue 106 ARG Chi-restraints excluded: chain r residue 146 SER Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 106 ARG Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain s residue 176 GLN Chi-restraints excluded: chain s residue 181 GLN Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 106 ARG Chi-restraints excluded: chain t residue 114 ARG Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain t residue 181 GLN Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 106 ARG Chi-restraints excluded: chain v residue 152 ARG Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 159 LYS Chi-restraints excluded: chain v residue 224 GLU Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 92 LYS Chi-restraints excluded: chain w residue 106 ARG Chi-restraints excluded: chain w residue 146 SER Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 146 SER Chi-restraints excluded: chain x residue 151 ILE Chi-restraints excluded: chain x residue 153 THR Chi-restraints excluded: chain x residue 159 LYS Chi-restraints excluded: chain x residue 195 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 390 optimal weight: 0.0050 chunk 1044 optimal weight: 10.0000 chunk 229 optimal weight: 0.9980 chunk 681 optimal weight: 8.9990 chunk 286 optimal weight: 2.9990 chunk 1161 optimal weight: 6.9990 chunk 963 optimal weight: 3.9990 chunk 537 optimal weight: 9.9990 chunk 96 optimal weight: 7.9990 chunk 384 optimal weight: 0.7980 chunk 609 optimal weight: 20.0000 overall best weight: 1.7598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 179 ASN A 182 ASN ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 ASN B 179 ASN B 181 GLN B 221 GLN ** C 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN F 45 ASN F 213 GLN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 179 ASN G 182 ASN ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 ASN H 179 ASN H 181 GLN H 221 GLN ** I 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN ** J 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 ASN ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN L 45 ASN L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 ASN M 182 ASN ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN N 181 GLN N 221 GLN O 45 ASN O 179 ASN O 221 GLN ** P 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN R 45 ASN R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 179 ASN S 182 ASN ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN U 213 GLN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 179 ASN V 182 ASN ** V 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 45 ASN W 179 ASN W 181 GLN W 221 GLN ** X 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN Y 213 GLN ** Z 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 179 ASN Z 182 ASN ** Z 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 45 ASN 0 179 ASN 0 181 GLN 0 221 GLN ** 1 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 45 ASN 3 179 ASN 3 181 GLN 3 221 GLN ** 4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 207 ASN ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN 6 213 GLN ** 7 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 179 ASN 7 182 ASN ** 7 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN a 45 ASN a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 179 ASN b 182 ASN ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 ASN c 179 ASN c 181 GLN c 221 GLN d 45 ASN d 179 ASN d 181 GLN d 221 GLN ** e 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN g 45 ASN g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 179 ASN h 182 ASN ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 179 ASN l 182 ASN ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 ASN m 179 ASN m 181 GLN m 221 GLN ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 179 ASN p 182 ASN ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 45 ASN q 179 ASN q 181 GLN q 221 GLN ** r 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN s 213 GLN ** t 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 179 ASN t 182 ASN ** t 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 45 ASN v 179 ASN v 181 GLN v 221 GLN ** w 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 111 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8197 moved from start: 0.2632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 105000 Z= 0.174 Angle : 0.528 7.297 142800 Z= 0.268 Chirality : 0.042 0.182 13980 Planarity : 0.005 0.108 18780 Dihedral : 5.072 31.478 13740 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.46 % Favored : 96.04 % Rotamer: Outliers : 3.68 % Allowed : 16.37 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.31 (0.07), residues: 11940 helix: 0.57 (0.16), residues: 660 sheet: -1.46 (0.07), residues: 4380 loop : -1.81 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP p 55 HIS 0.004 0.001 HIS 9 158 PHE 0.009 0.001 PHE C 175 TYR 0.015 0.001 TYR k 35 ARG 0.003 0.000 ARG 0 95 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1578 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1187 time to evaluate : 8.830 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 34 ARG cc_start: 0.6183 (mtt-85) cc_final: 0.4411 (mmm160) REVERT: u 49 THR cc_start: 0.8910 (m) cc_final: 0.8658 (m) REVERT: u 84 LEU cc_start: 0.8145 (tp) cc_final: 0.7882 (tp) REVERT: u 106 ARG cc_start: 0.8646 (OUTLIER) cc_final: 0.8190 (tpp-160) REVERT: u 171 ASN cc_start: 0.7577 (t0) cc_final: 0.7271 (t0) REVERT: A 106 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.7933 (mmt180) REVERT: A 181 GLN cc_start: 0.7781 (OUTLIER) cc_final: 0.6768 (tp40) REVERT: A 203 MET cc_start: 0.8639 (mtt) cc_final: 0.8342 (mpp) REVERT: B 34 ARG cc_start: 0.5974 (mtt-85) cc_final: 0.4629 (tpt170) REVERT: B 152 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.8016 (mtm-85) REVERT: B 195 GLN cc_start: 0.8107 (pt0) cc_final: 0.7887 (mt0) REVERT: C 38 ARG cc_start: 0.7775 (mtp-110) cc_final: 0.7378 (mmm160) REVERT: C 92 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8489 (tttp) REVERT: C 181 GLN cc_start: 0.7964 (OUTLIER) cc_final: 0.6795 (tm-30) REVERT: C 190 GLN cc_start: 0.8075 (OUTLIER) cc_final: 0.7810 (tm130) REVERT: D 120 VAL cc_start: 0.9049 (m) cc_final: 0.8783 (t) REVERT: D 208 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6726 (mp0) REVERT: E 120 VAL cc_start: 0.9052 (m) cc_final: 0.8781 (t) REVERT: E 208 GLU cc_start: 0.7100 (mt-10) cc_final: 0.6723 (mp0) REVERT: F 34 ARG cc_start: 0.6182 (mtt-85) cc_final: 0.4408 (mmm160) REVERT: F 49 THR cc_start: 0.8904 (m) cc_final: 0.8649 (m) REVERT: F 84 LEU cc_start: 0.8134 (tp) cc_final: 0.7869 (tp) REVERT: F 106 ARG cc_start: 0.8640 (OUTLIER) cc_final: 0.8196 (tpp-160) REVERT: F 171 ASN cc_start: 0.7473 (t0) cc_final: 0.7195 (t0) REVERT: G 106 ARG cc_start: 0.8312 (OUTLIER) cc_final: 0.7940 (mmt180) REVERT: G 181 GLN cc_start: 0.7770 (OUTLIER) cc_final: 0.6745 (tp40) REVERT: G 203 MET cc_start: 0.8641 (mtt) cc_final: 0.8347 (mpp) REVERT: H 34 ARG cc_start: 0.5996 (mtt-85) cc_final: 0.4627 (tpt170) REVERT: H 152 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8024 (mtm-85) REVERT: H 181 GLN cc_start: 0.7757 (OUTLIER) cc_final: 0.7489 (tm130) REVERT: H 195 GLN cc_start: 0.8127 (pt0) cc_final: 0.7899 (mt0) REVERT: I 38 ARG cc_start: 0.7777 (mtp-110) cc_final: 0.7377 (mmm160) REVERT: I 92 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8493 (tttp) REVERT: I 181 GLN cc_start: 0.7987 (OUTLIER) cc_final: 0.6786 (tm-30) REVERT: I 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7816 (tm130) REVERT: J 38 ARG cc_start: 0.7774 (mtp-110) cc_final: 0.7367 (mmm160) REVERT: J 92 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8492 (tttp) REVERT: J 181 GLN cc_start: 0.7977 (OUTLIER) cc_final: 0.6796 (tm-30) REVERT: J 190 GLN cc_start: 0.8078 (OUTLIER) cc_final: 0.7814 (tm130) REVERT: K 120 VAL cc_start: 0.9042 (m) cc_final: 0.8767 (t) REVERT: K 208 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6724 (mp0) REVERT: L 34 ARG cc_start: 0.6192 (mtt-85) cc_final: 0.4413 (mmm160) REVERT: L 49 THR cc_start: 0.8903 (m) cc_final: 0.8650 (m) REVERT: L 84 LEU cc_start: 0.8143 (tp) cc_final: 0.7876 (tp) REVERT: L 106 ARG cc_start: 0.8641 (OUTLIER) cc_final: 0.8180 (tpp-160) REVERT: L 171 ASN cc_start: 0.7573 (t0) cc_final: 0.7268 (t0) REVERT: M 106 ARG cc_start: 0.8327 (OUTLIER) cc_final: 0.7937 (mmt180) REVERT: M 181 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.6760 (tp40) REVERT: M 203 MET cc_start: 0.8639 (mtt) cc_final: 0.8345 (mpp) REVERT: N 34 ARG cc_start: 0.5980 (mtt-85) cc_final: 0.4624 (tpt170) REVERT: N 152 ARG cc_start: 0.8467 (OUTLIER) cc_final: 0.8021 (mtm-85) REVERT: N 181 GLN cc_start: 0.7931 (OUTLIER) cc_final: 0.7685 (tm-30) REVERT: N 195 GLN cc_start: 0.8112 (pt0) cc_final: 0.7888 (mt0) REVERT: O 34 ARG cc_start: 0.5957 (mtt-85) cc_final: 0.4616 (tpt170) REVERT: O 152 ARG cc_start: 0.8467 (OUTLIER) cc_final: 0.8020 (mtm-85) REVERT: O 195 GLN cc_start: 0.8116 (pt0) cc_final: 0.7898 (mt0) REVERT: P 38 ARG cc_start: 0.7778 (mtp-110) cc_final: 0.7374 (mmm160) REVERT: P 92 LYS cc_start: 0.8942 (OUTLIER) cc_final: 0.8484 (tttp) REVERT: P 181 GLN cc_start: 0.7969 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: Q 120 VAL cc_start: 0.9047 (m) cc_final: 0.8770 (t) REVERT: Q 208 GLU cc_start: 0.7106 (mt-10) cc_final: 0.6728 (mp0) REVERT: R 34 ARG cc_start: 0.6183 (mtt-85) cc_final: 0.4407 (mmm160) REVERT: R 49 THR cc_start: 0.8906 (m) cc_final: 0.8644 (m) REVERT: R 84 LEU cc_start: 0.8145 (tp) cc_final: 0.7882 (tp) REVERT: R 106 ARG cc_start: 0.8632 (OUTLIER) cc_final: 0.8160 (tpp-160) REVERT: R 171 ASN cc_start: 0.7480 (t0) cc_final: 0.7202 (t0) REVERT: S 106 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7935 (mmt180) REVERT: S 181 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.6757 (tp40) REVERT: S 203 MET cc_start: 0.8635 (mtt) cc_final: 0.8341 (mpp) REVERT: T 120 VAL cc_start: 0.9039 (m) cc_final: 0.8765 (t) REVERT: T 208 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6722 (mp0) REVERT: U 34 ARG cc_start: 0.6192 (mtt-85) cc_final: 0.4417 (mmm160) REVERT: U 49 THR cc_start: 0.8901 (m) cc_final: 0.8648 (m) REVERT: U 84 LEU cc_start: 0.8143 (tp) cc_final: 0.7875 (tp) REVERT: U 106 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.8188 (tpp-160) REVERT: U 171 ASN cc_start: 0.7572 (t0) cc_final: 0.7267 (t0) REVERT: V 106 ARG cc_start: 0.8313 (OUTLIER) cc_final: 0.7931 (mmt180) REVERT: V 181 GLN cc_start: 0.7778 (OUTLIER) cc_final: 0.6758 (tp40) REVERT: V 203 MET cc_start: 0.8641 (mtt) cc_final: 0.8354 (mpp) REVERT: W 34 ARG cc_start: 0.5979 (mtt-85) cc_final: 0.4620 (tpt170) REVERT: W 152 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.8018 (mtm-85) REVERT: W 195 GLN cc_start: 0.8112 (pt0) cc_final: 0.7885 (mt0) REVERT: X 38 ARG cc_start: 0.7774 (mtp-110) cc_final: 0.7366 (mmm160) REVERT: X 92 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8492 (tttp) REVERT: X 181 GLN cc_start: 0.7977 (OUTLIER) cc_final: 0.6797 (tm-30) REVERT: X 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7814 (tm130) REVERT: Y 34 ARG cc_start: 0.6184 (mtt-85) cc_final: 0.4409 (mmm160) REVERT: Y 49 THR cc_start: 0.8906 (m) cc_final: 0.8649 (m) REVERT: Y 84 LEU cc_start: 0.8139 (tp) cc_final: 0.7873 (tp) REVERT: Y 106 ARG cc_start: 0.8640 (OUTLIER) cc_final: 0.8197 (tpp-160) REVERT: Y 171 ASN cc_start: 0.7470 (t0) cc_final: 0.7195 (t0) REVERT: Z 106 ARG cc_start: 0.8310 (OUTLIER) cc_final: 0.7941 (mmt180) REVERT: Z 181 GLN cc_start: 0.7767 (OUTLIER) cc_final: 0.6742 (tp40) REVERT: Z 203 MET cc_start: 0.8641 (mtt) cc_final: 0.8348 (mpp) REVERT: 0 34 ARG cc_start: 0.5992 (mtt-85) cc_final: 0.4616 (tpt170) REVERT: 0 152 ARG cc_start: 0.8472 (OUTLIER) cc_final: 0.8028 (mtm-85) REVERT: 0 181 GLN cc_start: 0.7754 (OUTLIER) cc_final: 0.7527 (tp40) REVERT: 0 195 GLN cc_start: 0.8128 (pt0) cc_final: 0.7898 (mt0) REVERT: 1 38 ARG cc_start: 0.7779 (mtp-110) cc_final: 0.7376 (mmm160) REVERT: 1 92 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8493 (tttp) REVERT: 1 181 GLN cc_start: 0.7988 (OUTLIER) cc_final: 0.6787 (tm-30) REVERT: 1 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7816 (tm130) REVERT: 2 120 VAL cc_start: 0.9054 (m) cc_final: 0.8782 (t) REVERT: 2 208 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6725 (mp0) REVERT: 3 34 ARG cc_start: 0.5981 (mtt-85) cc_final: 0.4627 (tpt170) REVERT: 3 152 ARG cc_start: 0.8467 (OUTLIER) cc_final: 0.8022 (mtm-85) REVERT: 3 181 GLN cc_start: 0.7750 (OUTLIER) cc_final: 0.7514 (tm130) REVERT: 3 195 GLN cc_start: 0.8111 (pt0) cc_final: 0.7887 (mt0) REVERT: 4 38 ARG cc_start: 0.7772 (mtp-110) cc_final: 0.7365 (mmm160) REVERT: 4 92 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8491 (tttp) REVERT: 4 181 GLN cc_start: 0.7977 (OUTLIER) cc_final: 0.6795 (tm-30) REVERT: 4 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7814 (tm130) REVERT: 5 120 VAL cc_start: 0.9043 (m) cc_final: 0.8768 (t) REVERT: 5 208 GLU cc_start: 0.7097 (mt-10) cc_final: 0.6724 (mp0) REVERT: 6 34 ARG cc_start: 0.6194 (mtt-85) cc_final: 0.4416 (mmm160) REVERT: 6 49 THR cc_start: 0.8904 (m) cc_final: 0.8649 (m) REVERT: 6 84 LEU cc_start: 0.8143 (tp) cc_final: 0.7876 (tp) REVERT: 6 106 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.8189 (tpp-160) REVERT: 6 171 ASN cc_start: 0.7573 (t0) cc_final: 0.7266 (t0) REVERT: 7 106 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.7931 (mmt180) REVERT: 7 181 GLN cc_start: 0.7779 (OUTLIER) cc_final: 0.6760 (tp40) REVERT: 7 203 MET cc_start: 0.8642 (mtt) cc_final: 0.8353 (mpp) REVERT: 8 38 ARG cc_start: 0.7777 (mtp-110) cc_final: 0.7378 (mmm160) REVERT: 8 92 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8494 (tttp) REVERT: 8 181 GLN cc_start: 0.7988 (OUTLIER) cc_final: 0.6785 (tm-30) REVERT: 8 190 GLN cc_start: 0.8076 (OUTLIER) cc_final: 0.7816 (tm130) REVERT: 9 120 VAL cc_start: 0.9047 (m) cc_final: 0.8775 (t) REVERT: 9 208 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6724 (mp0) REVERT: a 34 ARG cc_start: 0.6181 (mtt-85) cc_final: 0.4407 (mmm160) REVERT: a 49 THR cc_start: 0.8907 (m) cc_final: 0.8651 (m) REVERT: a 84 LEU cc_start: 0.8137 (tp) cc_final: 0.7872 (tp) REVERT: a 106 ARG cc_start: 0.8640 (OUTLIER) cc_final: 0.8189 (tpp-160) REVERT: a 171 ASN cc_start: 0.7474 (t0) cc_final: 0.7196 (t0) REVERT: b 106 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7942 (mmt180) REVERT: b 181 GLN cc_start: 0.7771 (OUTLIER) cc_final: 0.6745 (tp40) REVERT: b 203 MET cc_start: 0.8640 (mtt) cc_final: 0.8342 (mpp) REVERT: c 34 ARG cc_start: 0.5999 (mtt-85) cc_final: 0.4621 (tpt170) REVERT: c 152 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8022 (mtm-85) REVERT: c 181 GLN cc_start: 0.7740 (OUTLIER) cc_final: 0.7416 (tm130) REVERT: c 195 GLN cc_start: 0.8126 (pt0) cc_final: 0.7899 (mt0) REVERT: d 34 ARG cc_start: 0.5978 (mtt-85) cc_final: 0.4624 (tpt170) REVERT: d 152 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8018 (mtm-85) REVERT: d 181 GLN cc_start: 0.7718 (OUTLIER) cc_final: 0.7443 (tm130) REVERT: d 195 GLN cc_start: 0.8105 (pt0) cc_final: 0.7884 (mt0) REVERT: e 38 ARG cc_start: 0.7772 (mtp-110) cc_final: 0.7376 (mmm160) REVERT: e 92 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8488 (tttp) REVERT: e 181 GLN cc_start: 0.7965 (OUTLIER) cc_final: 0.6795 (tm-30) REVERT: e 190 GLN cc_start: 0.8074 (OUTLIER) cc_final: 0.7808 (tm130) REVERT: f 120 VAL cc_start: 0.9051 (m) cc_final: 0.8783 (t) REVERT: f 208 GLU cc_start: 0.7092 (mt-10) cc_final: 0.6728 (mp0) REVERT: g 34 ARG cc_start: 0.6180 (mtt-85) cc_final: 0.4410 (mmm160) REVERT: g 49 THR cc_start: 0.8909 (m) cc_final: 0.8657 (m) REVERT: g 84 LEU cc_start: 0.8144 (tp) cc_final: 0.7881 (tp) REVERT: g 106 ARG cc_start: 0.8631 (OUTLIER) cc_final: 0.8152 (tpp-160) REVERT: g 171 ASN cc_start: 0.7577 (t0) cc_final: 0.7271 (t0) REVERT: h 106 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.7930 (mmt180) REVERT: h 181 GLN cc_start: 0.7785 (OUTLIER) cc_final: 0.6770 (tp40) REVERT: h 203 MET cc_start: 0.8637 (mtt) cc_final: 0.8336 (mpp) REVERT: i 38 ARG cc_start: 0.7776 (mtp-110) cc_final: 0.7379 (mmm160) REVERT: i 92 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8490 (tttp) REVERT: i 181 GLN cc_start: 0.7965 (OUTLIER) cc_final: 0.6793 (tm-30) REVERT: i 190 GLN cc_start: 0.8075 (OUTLIER) cc_final: 0.7810 (tm130) REVERT: j 120 VAL cc_start: 0.9050 (m) cc_final: 0.8783 (t) REVERT: j 208 GLU cc_start: 0.7192 (mt-10) cc_final: 0.6774 (mp0) REVERT: k 34 ARG cc_start: 0.6180 (mtt-85) cc_final: 0.4412 (mmm160) REVERT: k 49 THR cc_start: 0.8905 (m) cc_final: 0.8654 (m) REVERT: k 84 LEU cc_start: 0.8143 (tp) cc_final: 0.7879 (tp) REVERT: k 106 ARG cc_start: 0.8633 (OUTLIER) cc_final: 0.8154 (tpp-160) REVERT: k 171 ASN cc_start: 0.7577 (t0) cc_final: 0.7272 (t0) REVERT: l 106 ARG cc_start: 0.8318 (OUTLIER) cc_final: 0.7931 (mmt180) REVERT: l 181 GLN cc_start: 0.7783 (OUTLIER) cc_final: 0.6769 (tp40) REVERT: l 203 MET cc_start: 0.8637 (mtt) cc_final: 0.8337 (mpp) REVERT: m 34 ARG cc_start: 0.5985 (mtt-85) cc_final: 0.4619 (tpt170) REVERT: m 152 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8020 (mtm-85) REVERT: m 181 GLN cc_start: 0.7807 (OUTLIER) cc_final: 0.7594 (tp40) REVERT: m 195 GLN cc_start: 0.8105 (pt0) cc_final: 0.7883 (mt0) REVERT: n 120 VAL cc_start: 0.9047 (m) cc_final: 0.8768 (t) REVERT: n 208 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6732 (mp0) REVERT: o 34 ARG cc_start: 0.6183 (mtt-85) cc_final: 0.4410 (mmm160) REVERT: o 49 THR cc_start: 0.8900 (m) cc_final: 0.8639 (m) REVERT: o 84 LEU cc_start: 0.8143 (tp) cc_final: 0.7881 (tp) REVERT: o 106 ARG cc_start: 0.8633 (OUTLIER) cc_final: 0.8162 (tpp-160) REVERT: o 171 ASN cc_start: 0.7481 (t0) cc_final: 0.7204 (t0) REVERT: p 106 ARG cc_start: 0.8305 (OUTLIER) cc_final: 0.7935 (mmt180) REVERT: p 181 GLN cc_start: 0.7781 (OUTLIER) cc_final: 0.6757 (tp40) REVERT: p 203 MET cc_start: 0.8634 (mtt) cc_final: 0.8340 (mpp) REVERT: q 34 ARG cc_start: 0.5985 (mtt-85) cc_final: 0.4608 (tpt170) REVERT: q 152 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.8015 (mtm-85) REVERT: q 181 GLN cc_start: 0.7810 (OUTLIER) cc_final: 0.7578 (tp40) REVERT: q 195 GLN cc_start: 0.8119 (pt0) cc_final: 0.7899 (mt0) REVERT: r 38 ARG cc_start: 0.7779 (mtp-110) cc_final: 0.7377 (mmm160) REVERT: r 92 LYS cc_start: 0.8956 (OUTLIER) cc_final: 0.8493 (tttp) REVERT: r 181 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.6795 (tm-30) REVERT: s 34 ARG cc_start: 0.6183 (mtt-85) cc_final: 0.4410 (mmm160) REVERT: s 49 THR cc_start: 0.8907 (m) cc_final: 0.8645 (m) REVERT: s 84 LEU cc_start: 0.8144 (tp) cc_final: 0.7880 (tp) REVERT: s 106 ARG cc_start: 0.8634 (OUTLIER) cc_final: 0.8161 (tpp-160) REVERT: s 171 ASN cc_start: 0.7478 (t0) cc_final: 0.7202 (t0) REVERT: t 106 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.7936 (mmt180) REVERT: t 181 GLN cc_start: 0.7784 (OUTLIER) cc_final: 0.6760 (tp40) REVERT: t 203 MET cc_start: 0.8636 (mtt) cc_final: 0.8341 (mpp) REVERT: v 34 ARG cc_start: 0.5980 (mtt-85) cc_final: 0.4609 (tpt170) REVERT: v 152 ARG cc_start: 0.8466 (OUTLIER) cc_final: 0.8020 (mtm-85) REVERT: v 181 GLN cc_start: 0.7820 (OUTLIER) cc_final: 0.7595 (tp40) REVERT: v 195 GLN cc_start: 0.8118 (pt0) cc_final: 0.7897 (mt0) REVERT: w 38 ARG cc_start: 0.7779 (mtp-110) cc_final: 0.7375 (mmm160) REVERT: w 92 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8492 (tttp) REVERT: w 181 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: x 120 VAL cc_start: 0.9049 (m) cc_final: 0.8770 (t) REVERT: x 208 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6729 (mp0) outliers start: 391 outliers final: 127 residues processed: 1479 average time/residue: 1.8743 time to fit residues: 3749.6986 Evaluate side-chains 1373 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1156 time to evaluate : 8.655 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 106 ARG Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 106 ARG Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 92 LYS Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 190 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 106 ARG Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 106 ARG Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 152 ARG Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 92 LYS Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 190 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 92 LYS Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 190 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 106 ARG Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 106 ARG Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 181 GLN Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 152 ARG Chi-restraints excluded: chain N residue 159 LYS Chi-restraints excluded: chain N residue 181 GLN Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 152 ARG Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 92 LYS Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 106 ARG Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 181 GLN Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 106 ARG Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 106 ARG Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain V residue 181 GLN Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 152 ARG Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 92 LYS Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 106 ARG Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 106 ARG Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 181 GLN Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 152 ARG Chi-restraints excluded: chain 0 residue 181 GLN Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 92 LYS Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 190 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 152 ARG Chi-restraints excluded: chain 3 residue 159 LYS Chi-restraints excluded: chain 3 residue 181 GLN Chi-restraints excluded: chain 4 residue 92 LYS Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 190 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 106 ARG Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 106 ARG Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 181 GLN Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 92 LYS Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 190 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 106 ARG Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 106 ARG Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain b residue 181 GLN Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 152 ARG Chi-restraints excluded: chain c residue 179 ASN Chi-restraints excluded: chain c residue 181 GLN Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 152 ARG Chi-restraints excluded: chain d residue 181 GLN Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 92 LYS Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 190 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 106 ARG Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 106 ARG Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain h residue 181 GLN Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 92 LYS Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 190 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 106 ARG Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 106 ARG Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain l residue 181 GLN Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 152 ARG Chi-restraints excluded: chain m residue 179 ASN Chi-restraints excluded: chain m residue 181 GLN Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 106 ARG Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 106 ARG Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain p residue 181 GLN Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 152 ARG Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain q residue 179 ASN Chi-restraints excluded: chain q residue 181 GLN Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 92 LYS Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 106 ARG Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 106 ARG Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain t residue 181 GLN Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 152 ARG Chi-restraints excluded: chain v residue 159 LYS Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain v residue 181 GLN Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 92 LYS Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 153 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1119 optimal weight: 9.9990 chunk 130 optimal weight: 9.9990 chunk 661 optimal weight: 20.0000 chunk 847 optimal weight: 7.9990 chunk 656 optimal weight: 20.0000 chunk 977 optimal weight: 8.9990 chunk 648 optimal weight: 9.9990 chunk 1156 optimal weight: 9.9990 chunk 723 optimal weight: 5.9990 chunk 705 optimal weight: 0.5980 chunk 533 optimal weight: 0.0670 overall best weight: 4.7324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 ASN B 179 ASN B 181 GLN B 221 GLN ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN F 213 GLN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 ASN H 181 GLN H 221 GLN ** I 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 ASN ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN N 181 GLN N 221 GLN O 45 ASN O 179 ASN O 221 GLN ** P 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN U 213 GLN ** V 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 45 ASN W 179 ASN W 221 GLN ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN Y 190 GLN Y 213 GLN ** Z 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 45 ASN 0 179 ASN 0 181 GLN 0 221 GLN ** 1 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 45 ASN 3 179 ASN 3 181 GLN 3 221 GLN ** 4 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 207 ASN ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN 6 190 GLN 6 213 GLN ** 7 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 ASN c 179 ASN c 181 GLN c 221 GLN d 45 ASN d 179 ASN d 181 GLN d 221 GLN ** e 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 ASN m 179 ASN m 181 GLN m 221 GLN ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 45 ASN q 179 ASN q 181 GLN q 221 GLN ** r 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN s 213 GLN ** t 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 45 ASN v 179 ASN v 181 GLN v 221 GLN ** w 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.2731 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 105000 Z= 0.343 Angle : 0.597 7.892 142800 Z= 0.302 Chirality : 0.044 0.215 13980 Planarity : 0.006 0.109 18780 Dihedral : 5.439 32.440 13740 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.42 % Favored : 96.08 % Rotamer: Outliers : 4.25 % Allowed : 15.99 % Favored : 79.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 4.79 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.25 (0.07), residues: 11940 helix: 0.70 (0.16), residues: 660 sheet: -1.41 (0.07), residues: 4380 loop : -1.79 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP t 55 HIS 0.005 0.001 HIS 7 158 PHE 0.016 0.002 PHE F 175 TYR 0.015 0.002 TYR Q 116 ARG 0.006 0.001 ARG m 95 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1658 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 1207 time to evaluate : 9.188 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 34 ARG cc_start: 0.6156 (mtt-85) cc_final: 0.4405 (mmm160) REVERT: u 49 THR cc_start: 0.9009 (m) cc_final: 0.8743 (m) REVERT: u 84 LEU cc_start: 0.8020 (tp) cc_final: 0.7759 (tp) REVERT: u 106 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8241 (tpp-160) REVERT: u 171 ASN cc_start: 0.7515 (t0) cc_final: 0.7238 (t0) REVERT: u 181 GLN cc_start: 0.8032 (OUTLIER) cc_final: 0.7094 (tt0) REVERT: A 106 ARG cc_start: 0.8414 (OUTLIER) cc_final: 0.7928 (mmt180) REVERT: A 114 ARG cc_start: 0.8774 (OUTLIER) cc_final: 0.7053 (mtm-85) REVERT: A 181 GLN cc_start: 0.7867 (OUTLIER) cc_final: 0.6843 (tp40) REVERT: A 203 MET cc_start: 0.8690 (mtt) cc_final: 0.8205 (mtt) REVERT: B 34 ARG cc_start: 0.5964 (mtt-85) cc_final: 0.4528 (tpt170) REVERT: B 152 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8078 (mtm-85) REVERT: C 38 ARG cc_start: 0.7832 (mtp-110) cc_final: 0.7441 (mmm160) REVERT: C 92 LYS cc_start: 0.9018 (OUTLIER) cc_final: 0.8581 (tttp) REVERT: C 106 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.7989 (mmt180) REVERT: C 181 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.6655 (tm-30) REVERT: C 190 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.7772 (tm130) REVERT: D 120 VAL cc_start: 0.9066 (m) cc_final: 0.8785 (t) REVERT: D 151 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8751 (tp) REVERT: D 208 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6753 (mp0) REVERT: E 120 VAL cc_start: 0.9066 (m) cc_final: 0.8791 (t) REVERT: E 208 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6742 (mp0) REVERT: F 34 ARG cc_start: 0.6162 (mtt-85) cc_final: 0.4404 (mmm160) REVERT: F 49 THR cc_start: 0.9007 (m) cc_final: 0.8740 (m) REVERT: F 84 LEU cc_start: 0.8010 (tp) cc_final: 0.7746 (tp) REVERT: F 106 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8241 (tpp-160) REVERT: F 171 ASN cc_start: 0.7517 (t0) cc_final: 0.7243 (t0) REVERT: F 181 GLN cc_start: 0.8057 (OUTLIER) cc_final: 0.7108 (tt0) REVERT: G 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7977 (mmt180) REVERT: G 114 ARG cc_start: 0.8773 (OUTLIER) cc_final: 0.7048 (mtm-85) REVERT: G 181 GLN cc_start: 0.7852 (OUTLIER) cc_final: 0.6817 (tp40) REVERT: G 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8213 (mtt) REVERT: H 34 ARG cc_start: 0.5966 (mtt-85) cc_final: 0.4518 (tpt170) REVERT: H 152 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.8082 (mtm-85) REVERT: H 181 GLN cc_start: 0.7917 (OUTLIER) cc_final: 0.7491 (tm-30) REVERT: H 195 GLN cc_start: 0.8175 (pt0) cc_final: 0.7972 (mt0) REVERT: I 38 ARG cc_start: 0.7841 (mtp-110) cc_final: 0.7446 (mmm160) REVERT: I 92 LYS cc_start: 0.9020 (OUTLIER) cc_final: 0.8584 (tttp) REVERT: I 106 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.7991 (mmt180) REVERT: I 181 GLN cc_start: 0.8118 (OUTLIER) cc_final: 0.6654 (tm-30) REVERT: I 190 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.7776 (tm130) REVERT: J 38 ARG cc_start: 0.7835 (mtp-110) cc_final: 0.7425 (mmm160) REVERT: J 92 LYS cc_start: 0.9026 (OUTLIER) cc_final: 0.8589 (tttp) REVERT: J 106 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.8369 (tpt90) REVERT: J 181 GLN cc_start: 0.8104 (OUTLIER) cc_final: 0.6660 (tm-30) REVERT: J 190 GLN cc_start: 0.8123 (OUTLIER) cc_final: 0.7776 (tm130) REVERT: K 120 VAL cc_start: 0.9055 (m) cc_final: 0.8771 (t) REVERT: K 151 ILE cc_start: 0.8955 (OUTLIER) cc_final: 0.8743 (tp) REVERT: K 208 GLU cc_start: 0.7131 (mt-10) cc_final: 0.6748 (mp0) REVERT: L 34 ARG cc_start: 0.6160 (mtt-85) cc_final: 0.4401 (mmm160) REVERT: L 49 THR cc_start: 0.9011 (m) cc_final: 0.8742 (m) REVERT: L 84 LEU cc_start: 0.8016 (tp) cc_final: 0.7753 (tp) REVERT: L 106 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8230 (tpp-160) REVERT: L 171 ASN cc_start: 0.7510 (t0) cc_final: 0.7235 (t0) REVERT: L 181 GLN cc_start: 0.8038 (OUTLIER) cc_final: 0.7092 (tt0) REVERT: M 106 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.7931 (mmt180) REVERT: M 114 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.7043 (mtm-85) REVERT: M 181 GLN cc_start: 0.7860 (OUTLIER) cc_final: 0.6830 (tp40) REVERT: M 203 MET cc_start: 0.8692 (mtt) cc_final: 0.8202 (mtt) REVERT: N 34 ARG cc_start: 0.5959 (mtt-85) cc_final: 0.4516 (tpt170) REVERT: N 152 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.8078 (mtm-85) REVERT: N 181 GLN cc_start: 0.7935 (OUTLIER) cc_final: 0.7472 (tm-30) REVERT: N 195 GLN cc_start: 0.8164 (pt0) cc_final: 0.7956 (mt0) REVERT: O 34 ARG cc_start: 0.5934 (mtt-85) cc_final: 0.4521 (tpt170) REVERT: O 152 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8080 (mtm-85) REVERT: P 38 ARG cc_start: 0.7835 (mtp-110) cc_final: 0.7437 (mmm160) REVERT: P 92 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8579 (tttp) REVERT: P 106 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.7991 (mmt180) REVERT: P 181 GLN cc_start: 0.8101 (OUTLIER) cc_final: 0.6656 (tm-30) REVERT: Q 120 VAL cc_start: 0.9057 (m) cc_final: 0.8772 (t) REVERT: Q 208 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6757 (mp0) REVERT: R 34 ARG cc_start: 0.6157 (mtt-85) cc_final: 0.4401 (mmm160) REVERT: R 49 THR cc_start: 0.9001 (m) cc_final: 0.8730 (m) REVERT: R 84 LEU cc_start: 0.7922 (tp) cc_final: 0.7630 (tp) REVERT: R 106 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8210 (tpp-160) REVERT: R 171 ASN cc_start: 0.7524 (t0) cc_final: 0.7247 (t0) REVERT: R 181 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.7095 (tt0) REVERT: S 106 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7938 (mmt180) REVERT: S 114 ARG cc_start: 0.8778 (OUTLIER) cc_final: 0.7059 (mtm-85) REVERT: S 181 GLN cc_start: 0.7861 (OUTLIER) cc_final: 0.6829 (tp40) REVERT: S 203 MET cc_start: 0.8694 (mtt) cc_final: 0.8205 (mtt) REVERT: T 120 VAL cc_start: 0.9055 (m) cc_final: 0.8771 (t) REVERT: T 151 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8745 (tp) REVERT: T 208 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6749 (mp0) REVERT: U 34 ARG cc_start: 0.6167 (mtt-85) cc_final: 0.4409 (mmm160) REVERT: U 49 THR cc_start: 0.9010 (m) cc_final: 0.8741 (m) REVERT: U 84 LEU cc_start: 0.8017 (tp) cc_final: 0.7751 (tp) REVERT: U 106 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8237 (tpp-160) REVERT: U 171 ASN cc_start: 0.7510 (t0) cc_final: 0.7236 (t0) REVERT: U 181 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.7089 (tt0) REVERT: V 106 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.7969 (mmt180) REVERT: V 114 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.7048 (mtm-85) REVERT: V 181 GLN cc_start: 0.7859 (OUTLIER) cc_final: 0.6830 (tp40) REVERT: V 203 MET cc_start: 0.8705 (mtt) cc_final: 0.8205 (mtt) REVERT: W 34 ARG cc_start: 0.5936 (mtt-85) cc_final: 0.4521 (tpt170) REVERT: W 152 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8078 (mtm-85) REVERT: W 195 GLN cc_start: 0.8162 (pt0) cc_final: 0.7954 (mt0) REVERT: X 38 ARG cc_start: 0.7835 (mtp-110) cc_final: 0.7428 (mmm160) REVERT: X 92 LYS cc_start: 0.9027 (OUTLIER) cc_final: 0.8589 (tttp) REVERT: X 106 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7990 (mmt180) REVERT: X 181 GLN cc_start: 0.8106 (OUTLIER) cc_final: 0.6663 (tm-30) REVERT: X 190 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.7776 (tm130) REVERT: Y 34 ARG cc_start: 0.6161 (mtt-85) cc_final: 0.4407 (mmm160) REVERT: Y 49 THR cc_start: 0.9008 (m) cc_final: 0.8739 (m) REVERT: Y 84 LEU cc_start: 0.7919 (tp) cc_final: 0.7621 (tp) REVERT: Y 106 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8242 (tpp-160) REVERT: Y 171 ASN cc_start: 0.7518 (t0) cc_final: 0.7244 (t0) REVERT: Y 181 GLN cc_start: 0.8052 (OUTLIER) cc_final: 0.7104 (tt0) REVERT: Z 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.7975 (mmt180) REVERT: Z 114 ARG cc_start: 0.8774 (OUTLIER) cc_final: 0.7048 (mtm-85) REVERT: Z 181 GLN cc_start: 0.7850 (OUTLIER) cc_final: 0.6813 (tp40) REVERT: Z 203 MET cc_start: 0.8709 (mtt) cc_final: 0.8214 (mtt) REVERT: 0 34 ARG cc_start: 0.5970 (mtt-85) cc_final: 0.4535 (tpt170) REVERT: 0 152 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8081 (mtm-85) REVERT: 0 195 GLN cc_start: 0.8178 (pt0) cc_final: 0.7975 (mt0) REVERT: 1 38 ARG cc_start: 0.7842 (mtp-110) cc_final: 0.7447 (mmm160) REVERT: 1 92 LYS cc_start: 0.9018 (OUTLIER) cc_final: 0.8583 (tttp) REVERT: 1 106 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7992 (mmt180) REVERT: 1 181 GLN cc_start: 0.8118 (OUTLIER) cc_final: 0.6652 (tm-30) REVERT: 1 190 GLN cc_start: 0.8125 (OUTLIER) cc_final: 0.7776 (tm130) REVERT: 2 120 VAL cc_start: 0.9065 (m) cc_final: 0.8791 (t) REVERT: 2 208 GLU cc_start: 0.7129 (mt-10) cc_final: 0.6750 (mp0) REVERT: 3 34 ARG cc_start: 0.5963 (mtt-85) cc_final: 0.4523 (tpt170) REVERT: 3 152 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8078 (mtm-85) REVERT: 3 181 GLN cc_start: 0.7809 (OUTLIER) cc_final: 0.7427 (tm-30) REVERT: 3 195 GLN cc_start: 0.8164 (pt0) cc_final: 0.7957 (mt0) REVERT: 4 38 ARG cc_start: 0.7833 (mtp-110) cc_final: 0.7425 (mmm160) REVERT: 4 92 LYS cc_start: 0.9027 (OUTLIER) cc_final: 0.8589 (tttp) REVERT: 4 106 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.7996 (mmt180) REVERT: 4 181 GLN cc_start: 0.8104 (OUTLIER) cc_final: 0.6661 (tm-30) REVERT: 4 190 GLN cc_start: 0.8123 (OUTLIER) cc_final: 0.7776 (tm130) REVERT: 5 151 ILE cc_start: 0.8956 (OUTLIER) cc_final: 0.8746 (tp) REVERT: 5 208 GLU cc_start: 0.7133 (mt-10) cc_final: 0.6748 (mp0) REVERT: 6 34 ARG cc_start: 0.6168 (mtt-85) cc_final: 0.4412 (mmm160) REVERT: 6 49 THR cc_start: 0.9009 (m) cc_final: 0.8742 (m) REVERT: 6 84 LEU cc_start: 0.8016 (tp) cc_final: 0.7752 (tp) REVERT: 6 106 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8237 (tpp-160) REVERT: 6 171 ASN cc_start: 0.7509 (t0) cc_final: 0.7232 (t0) REVERT: 6 181 GLN cc_start: 0.8035 (OUTLIER) cc_final: 0.7090 (tt0) REVERT: 7 106 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7970 (mmt180) REVERT: 7 114 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.7050 (mtm-85) REVERT: 7 181 GLN cc_start: 0.7861 (OUTLIER) cc_final: 0.6832 (tp40) REVERT: 7 203 MET cc_start: 0.8705 (mtt) cc_final: 0.8204 (mtt) REVERT: 8 38 ARG cc_start: 0.7842 (mtp-110) cc_final: 0.7448 (mmm160) REVERT: 8 92 LYS cc_start: 0.9021 (OUTLIER) cc_final: 0.8584 (tttp) REVERT: 8 106 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.7991 (mmt180) REVERT: 8 181 GLN cc_start: 0.8116 (OUTLIER) cc_final: 0.6653 (tm-30) REVERT: 8 190 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.7777 (tm130) REVERT: 9 208 GLU cc_start: 0.7129 (mt-10) cc_final: 0.6753 (mp0) REVERT: a 34 ARG cc_start: 0.6159 (mtt-85) cc_final: 0.4405 (mmm160) REVERT: a 49 THR cc_start: 0.9009 (m) cc_final: 0.8742 (m) REVERT: a 84 LEU cc_start: 0.8008 (tp) cc_final: 0.7747 (tp) REVERT: a 106 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8233 (tpp-160) REVERT: a 171 ASN cc_start: 0.7518 (t0) cc_final: 0.7245 (t0) REVERT: a 181 GLN cc_start: 0.8057 (OUTLIER) cc_final: 0.7106 (tt0) REVERT: b 106 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7976 (mmt180) REVERT: b 114 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.7050 (mtm-85) REVERT: b 181 GLN cc_start: 0.7851 (OUTLIER) cc_final: 0.6815 (tp40) REVERT: b 203 MET cc_start: 0.8708 (mtt) cc_final: 0.8213 (mtt) REVERT: c 34 ARG cc_start: 0.5963 (mtt-85) cc_final: 0.4521 (tpt170) REVERT: c 152 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8079 (mtm-85) REVERT: c 181 GLN cc_start: 0.7823 (OUTLIER) cc_final: 0.7471 (tm130) REVERT: c 195 GLN cc_start: 0.8173 (pt0) cc_final: 0.7969 (mt0) REVERT: d 34 ARG cc_start: 0.5955 (mtt-85) cc_final: 0.4513 (tpt170) REVERT: d 152 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.8077 (mtm-85) REVERT: d 181 GLN cc_start: 0.7839 (OUTLIER) cc_final: 0.7468 (tm-30) REVERT: e 38 ARG cc_start: 0.7830 (mtp-110) cc_final: 0.7439 (mmm160) REVERT: e 92 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8579 (tttp) REVERT: e 106 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7991 (mmt180) REVERT: e 181 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.6657 (tm-30) REVERT: e 190 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.7771 (tm130) REVERT: f 120 VAL cc_start: 0.9066 (m) cc_final: 0.8786 (t) REVERT: f 151 ILE cc_start: 0.8957 (OUTLIER) cc_final: 0.8747 (tp) REVERT: f 208 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6755 (mp0) REVERT: g 34 ARG cc_start: 0.6161 (mtt-85) cc_final: 0.4406 (mmm160) REVERT: g 49 THR cc_start: 0.9005 (m) cc_final: 0.8737 (m) REVERT: g 84 LEU cc_start: 0.8021 (tp) cc_final: 0.7759 (tp) REVERT: g 106 ARG cc_start: 0.8681 (OUTLIER) cc_final: 0.8206 (tpp-160) REVERT: g 171 ASN cc_start: 0.7514 (t0) cc_final: 0.7237 (t0) REVERT: g 181 GLN cc_start: 0.8031 (OUTLIER) cc_final: 0.7092 (tt0) REVERT: h 106 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7973 (mmt180) REVERT: h 114 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.7057 (mtm-85) REVERT: h 181 GLN cc_start: 0.7868 (OUTLIER) cc_final: 0.6842 (tp40) REVERT: h 203 MET cc_start: 0.8688 (mtt) cc_final: 0.8204 (mtt) REVERT: i 38 ARG cc_start: 0.7833 (mtp-110) cc_final: 0.7441 (mmm160) REVERT: i 92 LYS cc_start: 0.9018 (OUTLIER) cc_final: 0.8581 (tttp) REVERT: i 106 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.7989 (mmt180) REVERT: i 181 GLN cc_start: 0.8098 (OUTLIER) cc_final: 0.6655 (tm-30) REVERT: i 190 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.7771 (tm130) REVERT: j 151 ILE cc_start: 0.8942 (OUTLIER) cc_final: 0.8722 (tp) REVERT: j 208 GLU cc_start: 0.7132 (mt-10) cc_final: 0.6754 (mp0) REVERT: k 34 ARG cc_start: 0.6012 (mtt-85) cc_final: 0.4304 (mmm160) REVERT: k 49 THR cc_start: 0.8998 (m) cc_final: 0.8734 (m) REVERT: k 84 LEU cc_start: 0.8020 (tp) cc_final: 0.7756 (tp) REVERT: k 106 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8208 (tpp-160) REVERT: k 171 ASN cc_start: 0.7516 (t0) cc_final: 0.7238 (t0) REVERT: k 181 GLN cc_start: 0.8033 (OUTLIER) cc_final: 0.7094 (tt0) REVERT: l 106 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.7972 (mmt180) REVERT: l 114 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.7057 (mtm-85) REVERT: l 181 GLN cc_start: 0.7868 (OUTLIER) cc_final: 0.6843 (tp40) REVERT: l 203 MET cc_start: 0.8688 (mtt) cc_final: 0.8204 (mtt) REVERT: m 34 ARG cc_start: 0.5962 (mtt-85) cc_final: 0.4516 (tpt170) REVERT: m 152 ARG cc_start: 0.8524 (OUTLIER) cc_final: 0.8077 (mtm-85) REVERT: m 181 GLN cc_start: 0.7788 (OUTLIER) cc_final: 0.7421 (tp40) REVERT: m 195 GLN cc_start: 0.8159 (pt0) cc_final: 0.7956 (mt0) REVERT: n 120 VAL cc_start: 0.9057 (m) cc_final: 0.8772 (t) REVERT: n 208 GLU cc_start: 0.7146 (mt-10) cc_final: 0.6747 (mp0) REVERT: o 34 ARG cc_start: 0.6157 (mtt-85) cc_final: 0.4404 (mmm160) REVERT: o 49 THR cc_start: 0.8996 (m) cc_final: 0.8726 (m) REVERT: o 84 LEU cc_start: 0.8018 (tp) cc_final: 0.7757 (tp) REVERT: o 106 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.8211 (tpp-160) REVERT: o 171 ASN cc_start: 0.7525 (t0) cc_final: 0.7249 (t0) REVERT: o 181 GLN cc_start: 0.8033 (OUTLIER) cc_final: 0.7096 (tt0) REVERT: p 106 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7970 (mmt180) REVERT: p 114 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.7055 (mtm-85) REVERT: p 181 GLN cc_start: 0.7862 (OUTLIER) cc_final: 0.6828 (tp40) REVERT: p 203 MET cc_start: 0.8694 (mtt) cc_final: 0.8205 (mtt) REVERT: q 34 ARG cc_start: 0.5958 (mtt-85) cc_final: 0.4528 (tpt170) REVERT: q 152 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8081 (mtm-85) REVERT: q 195 GLN cc_start: 0.8175 (pt0) cc_final: 0.7975 (mt0) REVERT: r 38 ARG cc_start: 0.7838 (mtp-110) cc_final: 0.7438 (mmm160) REVERT: r 92 LYS cc_start: 0.9015 (OUTLIER) cc_final: 0.8579 (tttp) REVERT: r 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.7991 (mmt180) REVERT: r 181 GLN cc_start: 0.8101 (OUTLIER) cc_final: 0.6655 (tm-30) REVERT: s 34 ARG cc_start: 0.6155 (mtt-85) cc_final: 0.4405 (mmm160) REVERT: s 49 THR cc_start: 0.9011 (m) cc_final: 0.8737 (m) REVERT: s 84 LEU cc_start: 0.7920 (tp) cc_final: 0.7646 (tp) REVERT: s 106 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8209 (tpp-160) REVERT: s 171 ASN cc_start: 0.7524 (t0) cc_final: 0.7248 (t0) REVERT: s 181 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.7093 (tt0) REVERT: t 106 ARG cc_start: 0.8406 (OUTLIER) cc_final: 0.7940 (mmt180) REVERT: t 114 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.7056 (mtm-85) REVERT: t 181 GLN cc_start: 0.7863 (OUTLIER) cc_final: 0.6830 (tp40) REVERT: t 203 MET cc_start: 0.8694 (mtt) cc_final: 0.8204 (mtt) REVERT: v 34 ARG cc_start: 0.5954 (mtt-85) cc_final: 0.4512 (tpt170) REVERT: v 152 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8081 (mtm-85) REVERT: v 181 GLN cc_start: 0.7806 (OUTLIER) cc_final: 0.7422 (tp40) REVERT: v 195 GLN cc_start: 0.8173 (pt0) cc_final: 0.7972 (mt0) REVERT: w 38 ARG cc_start: 0.7835 (mtp-110) cc_final: 0.7436 (mmm160) REVERT: w 92 LYS cc_start: 0.9016 (OUTLIER) cc_final: 0.8579 (tttp) REVERT: w 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.7990 (mmt180) REVERT: w 181 GLN cc_start: 0.8099 (OUTLIER) cc_final: 0.6654 (tm-30) REVERT: x 120 VAL cc_start: 0.9059 (m) cc_final: 0.8775 (t) REVERT: x 208 GLU cc_start: 0.7138 (mt-10) cc_final: 0.6757 (mp0) outliers start: 451 outliers final: 171 residues processed: 1545 average time/residue: 1.9591 time to fit residues: 4048.1659 Evaluate side-chains 1515 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1214 time to evaluate : 8.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 106 ARG Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain u residue 181 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 106 ARG Chi-restraints excluded: chain A residue 114 ARG Chi-restraints excluded: chain A residue 128 VAL Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain A residue 181 GLN Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 92 LYS Chi-restraints excluded: chain C residue 106 ARG Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 190 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 106 ARG Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 106 ARG Chi-restraints excluded: chain G residue 114 ARG Chi-restraints excluded: chain G residue 128 VAL Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain G residue 181 GLN Chi-restraints excluded: chain G residue 214 VAL Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 152 ARG Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 92 LYS Chi-restraints excluded: chain I residue 106 ARG Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 190 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 92 LYS Chi-restraints excluded: chain J residue 106 ARG Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 190 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 151 ILE Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain K residue 159 LYS Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 106 ARG Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain L residue 181 GLN Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 106 ARG Chi-restraints excluded: chain M residue 114 ARG Chi-restraints excluded: chain M residue 128 VAL Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain M residue 181 GLN Chi-restraints excluded: chain M residue 214 VAL Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 152 ARG Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 159 LYS Chi-restraints excluded: chain N residue 181 GLN Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 152 ARG Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 92 LYS Chi-restraints excluded: chain P residue 106 ARG Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 106 ARG Chi-restraints excluded: chain S residue 114 ARG Chi-restraints excluded: chain S residue 128 VAL Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain S residue 181 GLN Chi-restraints excluded: chain S residue 214 VAL Chi-restraints excluded: chain T residue 151 ILE Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain T residue 159 LYS Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 106 ARG Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain U residue 181 GLN Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 106 ARG Chi-restraints excluded: chain V residue 114 ARG Chi-restraints excluded: chain V residue 128 VAL Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain V residue 181 GLN Chi-restraints excluded: chain V residue 214 VAL Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 152 ARG Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 92 LYS Chi-restraints excluded: chain X residue 106 ARG Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 106 ARG Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Y residue 181 GLN Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 106 ARG Chi-restraints excluded: chain Z residue 114 ARG Chi-restraints excluded: chain Z residue 128 VAL Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain Z residue 181 GLN Chi-restraints excluded: chain Z residue 214 VAL Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 152 ARG Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 92 LYS Chi-restraints excluded: chain 1 residue 106 ARG Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 190 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 152 ARG Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 159 LYS Chi-restraints excluded: chain 3 residue 181 GLN Chi-restraints excluded: chain 4 residue 92 LYS Chi-restraints excluded: chain 4 residue 106 ARG Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 190 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 151 ILE Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 5 residue 159 LYS Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 106 ARG Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 6 residue 181 GLN Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 106 ARG Chi-restraints excluded: chain 7 residue 114 ARG Chi-restraints excluded: chain 7 residue 128 VAL Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 7 residue 181 GLN Chi-restraints excluded: chain 7 residue 214 VAL Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 92 LYS Chi-restraints excluded: chain 8 residue 106 ARG Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 190 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 106 ARG Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain a residue 181 GLN Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 106 ARG Chi-restraints excluded: chain b residue 114 ARG Chi-restraints excluded: chain b residue 128 VAL Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain b residue 181 GLN Chi-restraints excluded: chain b residue 214 VAL Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 152 ARG Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain c residue 181 GLN Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 152 ARG Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 181 GLN Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 92 LYS Chi-restraints excluded: chain e residue 106 ARG Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 190 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 151 ILE Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain f residue 159 LYS Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 106 ARG Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain g residue 181 GLN Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 106 ARG Chi-restraints excluded: chain h residue 114 ARG Chi-restraints excluded: chain h residue 128 VAL Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain h residue 181 GLN Chi-restraints excluded: chain h residue 214 VAL Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 92 LYS Chi-restraints excluded: chain i residue 106 ARG Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 190 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 151 ILE Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain j residue 159 LYS Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 106 ARG Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain k residue 181 GLN Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 106 ARG Chi-restraints excluded: chain l residue 114 ARG Chi-restraints excluded: chain l residue 128 VAL Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain l residue 181 GLN Chi-restraints excluded: chain l residue 214 VAL Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 152 ARG Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 181 GLN Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 106 ARG Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain o residue 181 GLN Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 106 ARG Chi-restraints excluded: chain p residue 114 ARG Chi-restraints excluded: chain p residue 128 VAL Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain p residue 181 GLN Chi-restraints excluded: chain p residue 214 VAL Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 152 ARG Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 92 LYS Chi-restraints excluded: chain r residue 106 ARG Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 106 ARG Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain s residue 181 GLN Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 106 ARG Chi-restraints excluded: chain t residue 114 ARG Chi-restraints excluded: chain t residue 128 VAL Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain t residue 181 GLN Chi-restraints excluded: chain t residue 214 VAL Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 152 ARG Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 159 LYS Chi-restraints excluded: chain v residue 181 GLN Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 92 LYS Chi-restraints excluded: chain w residue 106 ARG Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 153 THR Chi-restraints excluded: chain x residue 159 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 715 optimal weight: 1.9990 chunk 461 optimal weight: 9.9990 chunk 690 optimal weight: 0.0570 chunk 348 optimal weight: 10.0000 chunk 227 optimal weight: 1.9990 chunk 224 optimal weight: 0.6980 chunk 735 optimal weight: 5.9990 chunk 787 optimal weight: 4.9990 chunk 571 optimal weight: 2.9990 chunk 107 optimal weight: 10.0000 chunk 909 optimal weight: 0.5980 overall best weight: 1.0702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: u 45 ASN ** u 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 ASN B 179 ASN B 181 GLN B 221 GLN ** C 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 213 GLN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 ASN H 221 GLN ** I 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN ** J 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 ASN ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN ** L 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN N 181 GLN N 221 GLN O 45 ASN O 179 ASN O 221 GLN ** P 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN ** R 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN U 45 ASN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 213 GLN V 51 GLN ** V 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 213 GLN W 45 ASN W 179 ASN W 221 GLN ** X 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN Y 45 ASN ** Y 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 213 GLN Z 51 GLN ** Z 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 213 GLN 0 45 ASN 0 179 ASN 0 181 GLN 0 221 GLN ** 1 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 45 ASN 3 179 ASN 3 221 GLN ** 4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 207 ASN ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN 6 45 ASN ** 6 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 213 GLN 7 51 GLN ** 7 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 213 GLN ** 8 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN ** a 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 ASN c 179 ASN c 221 GLN d 45 ASN d 179 ASN d 221 GLN ** e 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** g 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN k 45 ASN ** k 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 ASN m 179 ASN m 181 GLN m 221 GLN ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN o 45 ASN ** o 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 45 ASN q 179 ASN q 181 GLN q 221 GLN ** r 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN s 45 ASN ** s 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 213 GLN t 51 GLN ** t 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 213 GLN v 45 ASN v 179 ASN v 181 GLN v 221 GLN ** w 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 91 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.2799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 105000 Z= 0.150 Angle : 0.514 7.096 142800 Z= 0.264 Chirality : 0.042 0.191 13980 Planarity : 0.006 0.101 18780 Dihedral : 4.784 28.895 13740 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 6.26 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.65 % Favored : 95.85 % Rotamer: Outliers : 3.11 % Allowed : 17.51 % Favored : 79.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.31 (0.07), residues: 11940 helix: 1.34 (0.17), residues: 660 sheet: -1.43 (0.07), residues: 4740 loop : -1.91 (0.07), residues: 6540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP t 55 HIS 0.003 0.001 HIS 9 158 PHE 0.009 0.001 PHE B 175 TYR 0.017 0.001 TYR U 35 ARG 0.002 0.000 ARG X 215 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1505 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1175 time to evaluate : 8.908 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 49 THR cc_start: 0.8834 (m) cc_final: 0.8585 (m) REVERT: u 84 LEU cc_start: 0.8145 (tp) cc_final: 0.7879 (tp) REVERT: u 106 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.8183 (tpp-160) REVERT: u 171 ASN cc_start: 0.7566 (t0) cc_final: 0.7265 (t0) REVERT: A 106 ARG cc_start: 0.8349 (OUTLIER) cc_final: 0.7999 (mmt180) REVERT: A 203 MET cc_start: 0.8624 (mtt) cc_final: 0.8205 (mtt) REVERT: B 34 ARG cc_start: 0.5953 (mtt-85) cc_final: 0.4604 (tpt170) REVERT: B 106 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.8188 (mmt180) REVERT: B 152 ARG cc_start: 0.8292 (OUTLIER) cc_final: 0.8014 (mtm-85) REVERT: B 181 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.7377 (tm-30) REVERT: C 38 ARG cc_start: 0.7792 (mtp-110) cc_final: 0.7413 (mmm160) REVERT: C 181 GLN cc_start: 0.7971 (OUTLIER) cc_final: 0.6605 (tm-30) REVERT: C 190 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7794 (tm130) REVERT: D 120 VAL cc_start: 0.9055 (m) cc_final: 0.8779 (t) REVERT: D 208 GLU cc_start: 0.7177 (mt-10) cc_final: 0.6770 (mp0) REVERT: E 120 VAL cc_start: 0.9059 (m) cc_final: 0.8768 (t) REVERT: E 208 GLU cc_start: 0.7170 (mt-10) cc_final: 0.6762 (mp0) REVERT: F 34 ARG cc_start: 0.6130 (mtt-85) cc_final: 0.4369 (mmm160) REVERT: F 49 THR cc_start: 0.8816 (m) cc_final: 0.8583 (m) REVERT: F 84 LEU cc_start: 0.8135 (tp) cc_final: 0.7867 (tp) REVERT: F 106 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8181 (tpp-160) REVERT: F 171 ASN cc_start: 0.7457 (t0) cc_final: 0.7185 (t0) REVERT: G 106 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.8016 (mmt180) REVERT: G 203 MET cc_start: 0.8625 (mtt) cc_final: 0.8226 (mtt) REVERT: H 34 ARG cc_start: 0.5951 (mtt-85) cc_final: 0.4605 (tpt170) REVERT: H 106 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.8189 (mmt180) REVERT: H 152 ARG cc_start: 0.8296 (OUTLIER) cc_final: 0.8020 (mtm-85) REVERT: I 38 ARG cc_start: 0.7794 (mtp-110) cc_final: 0.7408 (mmm160) REVERT: I 181 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.6600 (tm-30) REVERT: I 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7799 (tm130) REVERT: J 38 ARG cc_start: 0.7744 (mtp-110) cc_final: 0.7335 (mmm160) REVERT: J 181 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.6607 (tm-30) REVERT: J 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7796 (tm130) REVERT: K 120 VAL cc_start: 0.9044 (m) cc_final: 0.8760 (t) REVERT: K 208 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6768 (mp0) REVERT: L 34 ARG cc_start: 0.6123 (mtt-85) cc_final: 0.4370 (mmm160) REVERT: L 49 THR cc_start: 0.8817 (m) cc_final: 0.8579 (m) REVERT: L 84 LEU cc_start: 0.8139 (tp) cc_final: 0.7874 (tp) REVERT: L 106 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8179 (tpp-160) REVERT: L 171 ASN cc_start: 0.7562 (t0) cc_final: 0.7261 (t0) REVERT: M 106 ARG cc_start: 0.8344 (OUTLIER) cc_final: 0.8006 (mmt180) REVERT: M 203 MET cc_start: 0.8625 (mtt) cc_final: 0.8206 (mtt) REVERT: N 34 ARG cc_start: 0.5941 (mtt-85) cc_final: 0.4586 (tpt170) REVERT: N 106 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.8182 (mmt180) REVERT: N 152 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8083 (mtm-85) REVERT: N 181 GLN cc_start: 0.7833 (OUTLIER) cc_final: 0.7239 (tm-30) REVERT: N 195 GLN cc_start: 0.8066 (pt0) cc_final: 0.7865 (mt0) REVERT: O 34 ARG cc_start: 0.5920 (mtt-85) cc_final: 0.4594 (tpt170) REVERT: O 106 ARG cc_start: 0.8412 (OUTLIER) cc_final: 0.8192 (mmt180) REVERT: O 152 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.8078 (mtm-85) REVERT: P 38 ARG cc_start: 0.7793 (mtp-110) cc_final: 0.7404 (mmm160) REVERT: P 181 GLN cc_start: 0.7966 (OUTLIER) cc_final: 0.6595 (tm-30) REVERT: Q 120 VAL cc_start: 0.9053 (m) cc_final: 0.8758 (t) REVERT: Q 208 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6779 (mp0) REVERT: R 49 THR cc_start: 0.8819 (m) cc_final: 0.8567 (m) REVERT: R 84 LEU cc_start: 0.8054 (tp) cc_final: 0.7794 (tp) REVERT: R 106 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.8126 (tpp-160) REVERT: R 171 ASN cc_start: 0.7465 (t0) cc_final: 0.7193 (t0) REVERT: R 224 GLU cc_start: 0.8216 (tp30) cc_final: 0.7883 (tm-30) REVERT: S 106 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.8008 (mmt180) REVERT: S 203 MET cc_start: 0.8622 (mtt) cc_final: 0.8216 (mtt) REVERT: T 120 VAL cc_start: 0.9047 (m) cc_final: 0.8764 (t) REVERT: T 208 GLU cc_start: 0.7181 (mt-10) cc_final: 0.6769 (mp0) REVERT: U 34 ARG cc_start: 0.6129 (mtt-85) cc_final: 0.4372 (mmm160) REVERT: U 49 THR cc_start: 0.8815 (m) cc_final: 0.8579 (m) REVERT: U 84 LEU cc_start: 0.8136 (tp) cc_final: 0.7872 (tp) REVERT: U 106 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8185 (tpp-160) REVERT: U 171 ASN cc_start: 0.7561 (t0) cc_final: 0.7260 (t0) REVERT: V 106 ARG cc_start: 0.8349 (OUTLIER) cc_final: 0.8007 (mmt180) REVERT: V 203 MET cc_start: 0.8626 (mtt) cc_final: 0.8209 (mtt) REVERT: W 34 ARG cc_start: 0.5916 (mtt-85) cc_final: 0.4593 (tpt170) REVERT: W 152 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.8080 (mtm-85) REVERT: W 195 GLN cc_start: 0.8066 (pt0) cc_final: 0.7863 (mt0) REVERT: X 38 ARG cc_start: 0.7747 (mtp-110) cc_final: 0.7338 (mmm160) REVERT: X 181 GLN cc_start: 0.7971 (OUTLIER) cc_final: 0.6606 (tm-30) REVERT: X 190 GLN cc_start: 0.8078 (OUTLIER) cc_final: 0.7797 (tm130) REVERT: Y 49 THR cc_start: 0.8841 (m) cc_final: 0.8612 (m) REVERT: Y 84 LEU cc_start: 0.7963 (tp) cc_final: 0.7684 (tp) REVERT: Y 106 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8181 (tpp-160) REVERT: Y 171 ASN cc_start: 0.7456 (t0) cc_final: 0.7185 (t0) REVERT: Y 224 GLU cc_start: 0.8186 (tp30) cc_final: 0.7838 (tm-30) REVERT: Z 106 ARG cc_start: 0.8353 (OUTLIER) cc_final: 0.8011 (mmt180) REVERT: Z 203 MET cc_start: 0.8627 (mtt) cc_final: 0.8229 (mtt) REVERT: 0 34 ARG cc_start: 0.5963 (mtt-85) cc_final: 0.4600 (tpt170) REVERT: 0 152 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.8085 (mtm-85) REVERT: 0 181 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.7404 (tp40) REVERT: 1 38 ARG cc_start: 0.7796 (mtp-110) cc_final: 0.7411 (mmm160) REVERT: 1 181 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.6600 (tm-30) REVERT: 1 190 GLN cc_start: 0.8078 (OUTLIER) cc_final: 0.7799 (tm130) REVERT: 2 120 VAL cc_start: 0.9062 (m) cc_final: 0.8776 (t) REVERT: 2 208 GLU cc_start: 0.7169 (mt-10) cc_final: 0.6766 (mp0) REVERT: 3 34 ARG cc_start: 0.5947 (mtt-85) cc_final: 0.4611 (tpt170) REVERT: 3 106 ARG cc_start: 0.8400 (OUTLIER) cc_final: 0.8186 (mmt180) REVERT: 3 152 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.8081 (mtm-85) REVERT: 4 38 ARG cc_start: 0.7793 (mtp-110) cc_final: 0.7390 (mmm160) REVERT: 4 181 GLN cc_start: 0.7972 (OUTLIER) cc_final: 0.6605 (tm-30) REVERT: 4 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7797 (tm130) REVERT: 5 120 VAL cc_start: 0.9045 (m) cc_final: 0.8762 (t) REVERT: 5 208 GLU cc_start: 0.7184 (mt-10) cc_final: 0.6773 (mp0) REVERT: 6 34 ARG cc_start: 0.6130 (mtt-85) cc_final: 0.4375 (mmm160) REVERT: 6 49 THR cc_start: 0.8823 (m) cc_final: 0.8575 (m) REVERT: 6 84 LEU cc_start: 0.8136 (tp) cc_final: 0.7871 (tp) REVERT: 6 106 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8188 (tpp-160) REVERT: 6 171 ASN cc_start: 0.7562 (t0) cc_final: 0.7261 (t0) REVERT: 7 106 ARG cc_start: 0.8350 (OUTLIER) cc_final: 0.8004 (mmt180) REVERT: 7 203 MET cc_start: 0.8626 (mtt) cc_final: 0.8208 (mtt) REVERT: 8 38 ARG cc_start: 0.7796 (mtp-110) cc_final: 0.7413 (mmm160) REVERT: 8 181 GLN cc_start: 0.7984 (OUTLIER) cc_final: 0.6601 (tm-30) REVERT: 8 190 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7798 (tm130) REVERT: 9 120 VAL cc_start: 0.9054 (m) cc_final: 0.8776 (t) REVERT: 9 208 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6769 (mp0) REVERT: a 34 ARG cc_start: 0.6126 (mtt-85) cc_final: 0.4367 (mmm160) REVERT: a 49 THR cc_start: 0.8819 (m) cc_final: 0.8581 (m) REVERT: a 84 LEU cc_start: 0.8134 (tp) cc_final: 0.7870 (tp) REVERT: a 106 ARG cc_start: 0.8630 (OUTLIER) cc_final: 0.8176 (tpp-160) REVERT: a 171 ASN cc_start: 0.7455 (t0) cc_final: 0.7184 (t0) REVERT: b 106 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.8014 (mmt180) REVERT: b 203 MET cc_start: 0.8622 (mtt) cc_final: 0.8228 (mtt) REVERT: c 34 ARG cc_start: 0.5952 (mtt-85) cc_final: 0.4598 (tpt170) REVERT: c 152 ARG cc_start: 0.8293 (OUTLIER) cc_final: 0.8017 (mtm-85) REVERT: d 34 ARG cc_start: 0.5936 (mtt-85) cc_final: 0.4595 (tpt170) REVERT: d 152 ARG cc_start: 0.8370 (OUTLIER) cc_final: 0.8071 (mtm-85) REVERT: e 38 ARG cc_start: 0.7788 (mtp-110) cc_final: 0.7411 (mmm160) REVERT: e 181 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.6607 (tm-30) REVERT: e 190 GLN cc_start: 0.8072 (OUTLIER) cc_final: 0.7792 (tm130) REVERT: f 120 VAL cc_start: 0.9055 (m) cc_final: 0.8779 (t) REVERT: f 208 GLU cc_start: 0.7176 (mt-10) cc_final: 0.6775 (mp0) REVERT: g 34 ARG cc_start: 0.6127 (mtt-85) cc_final: 0.4368 (mmm160) REVERT: g 49 THR cc_start: 0.8839 (m) cc_final: 0.8586 (m) REVERT: g 84 LEU cc_start: 0.8144 (tp) cc_final: 0.7878 (tp) REVERT: g 106 ARG cc_start: 0.8609 (OUTLIER) cc_final: 0.8127 (tpp-160) REVERT: g 171 ASN cc_start: 0.7566 (t0) cc_final: 0.7265 (t0) REVERT: h 106 ARG cc_start: 0.8354 (OUTLIER) cc_final: 0.8003 (mmt180) REVERT: h 203 MET cc_start: 0.8623 (mtt) cc_final: 0.8209 (mtt) REVERT: i 38 ARG cc_start: 0.7791 (mtp-110) cc_final: 0.7415 (mmm160) REVERT: i 181 GLN cc_start: 0.7971 (OUTLIER) cc_final: 0.6606 (tm-30) REVERT: i 190 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7791 (tm130) REVERT: j 120 VAL cc_start: 0.9059 (m) cc_final: 0.8781 (t) REVERT: j 208 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6777 (mp0) REVERT: k 49 THR cc_start: 0.8819 (m) cc_final: 0.8570 (m) REVERT: k 84 LEU cc_start: 0.8140 (tp) cc_final: 0.7877 (tp) REVERT: k 106 ARG cc_start: 0.8613 (OUTLIER) cc_final: 0.8131 (tpp-160) REVERT: k 171 ASN cc_start: 0.7568 (t0) cc_final: 0.7265 (t0) REVERT: l 106 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.8005 (mmt180) REVERT: l 203 MET cc_start: 0.8622 (mtt) cc_final: 0.8208 (mtt) REVERT: m 34 ARG cc_start: 0.5955 (mtt-85) cc_final: 0.4593 (tpt170) REVERT: m 152 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8075 (mtm-85) REVERT: m 181 GLN cc_start: 0.7793 (OUTLIER) cc_final: 0.7294 (tp40) REVERT: n 120 VAL cc_start: 0.9054 (m) cc_final: 0.8756 (t) REVERT: n 208 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6773 (mp0) REVERT: o 49 THR cc_start: 0.8813 (m) cc_final: 0.8574 (m) REVERT: o 84 LEU cc_start: 0.8137 (tp) cc_final: 0.7874 (tp) REVERT: o 106 ARG cc_start: 0.8616 (OUTLIER) cc_final: 0.8128 (tpp-160) REVERT: o 171 ASN cc_start: 0.7468 (t0) cc_final: 0.7194 (t0) REVERT: p 106 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.8008 (mmt180) REVERT: p 203 MET cc_start: 0.8622 (mtt) cc_final: 0.8202 (mtt) REVERT: q 34 ARG cc_start: 0.5952 (mtt-85) cc_final: 0.4605 (tpt170) REVERT: q 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.8191 (mmt180) REVERT: q 152 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8075 (mtm-85) REVERT: r 38 ARG cc_start: 0.7796 (mtp-110) cc_final: 0.7407 (mmm160) REVERT: r 181 GLN cc_start: 0.7968 (OUTLIER) cc_final: 0.6597 (tm-30) REVERT: s 49 THR cc_start: 0.8831 (m) cc_final: 0.8577 (m) REVERT: s 84 LEU cc_start: 0.8024 (tp) cc_final: 0.7761 (tp) REVERT: s 106 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8125 (tpp-160) REVERT: s 171 ASN cc_start: 0.7467 (t0) cc_final: 0.7195 (t0) REVERT: t 106 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.8006 (mmt180) REVERT: t 203 MET cc_start: 0.8624 (mtt) cc_final: 0.8220 (mtt) REVERT: v 34 ARG cc_start: 0.5943 (mtt-85) cc_final: 0.4593 (tpt170) REVERT: v 106 ARG cc_start: 0.8409 (OUTLIER) cc_final: 0.8190 (mmt180) REVERT: v 152 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.8078 (mtm-85) REVERT: v 181 GLN cc_start: 0.7819 (OUTLIER) cc_final: 0.7304 (tp40) REVERT: w 38 ARG cc_start: 0.7795 (mtp-110) cc_final: 0.7408 (mmm160) REVERT: w 181 GLN cc_start: 0.7966 (OUTLIER) cc_final: 0.6595 (tm-30) REVERT: x 120 VAL cc_start: 0.9055 (m) cc_final: 0.8761 (t) REVERT: x 208 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6777 (mp0) outliers start: 330 outliers final: 148 residues processed: 1435 average time/residue: 1.9078 time to fit residues: 3699.8711 Evaluate side-chains 1346 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1129 time to evaluate : 8.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 106 ARG Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 106 ARG Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 106 ARG Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 181 GLN Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 190 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 106 ARG Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 106 ARG Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 106 ARG Chi-restraints excluded: chain H residue 152 ARG Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 190 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 190 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 106 ARG Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 106 ARG Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 152 ARG Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 159 LYS Chi-restraints excluded: chain N residue 181 GLN Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 106 ARG Chi-restraints excluded: chain O residue 152 ARG Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 106 ARG Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 106 ARG Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 106 ARG Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 152 ARG Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain W residue 179 ASN Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 106 ARG Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 106 ARG Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 152 ARG Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 181 GLN Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 190 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 106 ARG Chi-restraints excluded: chain 3 residue 152 ARG Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 3 residue 159 LYS Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 190 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 106 ARG Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 106 ARG Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 190 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 106 ARG Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 106 ARG Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 152 ARG Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 152 ARG Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 190 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 106 ARG Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 106 ARG Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 153 THR Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 190 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 106 ARG Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 106 ARG Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 152 ARG Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 181 GLN Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 106 ARG Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 106 ARG Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 106 ARG Chi-restraints excluded: chain q residue 152 ARG Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 106 ARG Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 106 ARG Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 106 ARG Chi-restraints excluded: chain v residue 152 ARG Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 159 LYS Chi-restraints excluded: chain v residue 181 GLN Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 153 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1052 optimal weight: 2.9990 chunk 1108 optimal weight: 8.9990 chunk 1010 optimal weight: 0.0030 chunk 1077 optimal weight: 20.0000 chunk 1107 optimal weight: 0.1980 chunk 648 optimal weight: 9.9990 chunk 469 optimal weight: 8.9990 chunk 846 optimal weight: 3.9990 chunk 330 optimal weight: 7.9990 chunk 973 optimal weight: 8.9990 chunk 1019 optimal weight: 8.9990 overall best weight: 3.0396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** u 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 45 ASN B 179 ASN B 181 GLN B 221 GLN ** C 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 213 GLN ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 45 ASN H 181 GLN H 221 GLN ** I 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN ** J 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 ASN ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN ** L 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 45 ASN N 221 GLN O 45 ASN O 179 ASN O 221 GLN ** P 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN ** R 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 213 GLN ** V 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 213 GLN W 45 ASN ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 221 GLN ** X 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN ** Y 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 213 GLN ** Z 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 213 GLN 0 45 ASN 0 179 ASN 0 181 GLN 0 221 GLN ** 1 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 45 ASN 3 179 ASN 3 181 GLN 3 221 GLN ** 4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 207 ASN ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN ** 6 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 213 GLN ** 7 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 213 GLN ** 8 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN ** a 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 ASN c 179 ASN c 181 GLN c 221 GLN d 45 ASN d 179 ASN d 181 GLN d 221 GLN ** e 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN ** g 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN ** k 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 ASN m 179 ASN m 221 GLN ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN ** o 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 45 ASN q 179 ASN ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 221 GLN ** r 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN ** s 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 213 GLN ** t 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 213 GLN v 45 ASN v 179 ASN v 221 GLN ** w 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 79 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8208 moved from start: 0.2821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 105000 Z= 0.244 Angle : 0.551 7.367 142800 Z= 0.281 Chirality : 0.043 0.271 13980 Planarity : 0.006 0.104 18780 Dihedral : 5.034 31.099 13740 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 6.31 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.01 % Favored : 96.49 % Rotamer: Outliers : 3.00 % Allowed : 17.81 % Favored : 79.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.23 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.07), residues: 11940 helix: 1.41 (0.17), residues: 660 sheet: -1.22 (0.07), residues: 4380 loop : -1.78 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP D 156 HIS 0.006 0.001 HIS b 158 PHE 0.011 0.001 PHE F 175 TYR 0.012 0.001 TYR T 116 ARG 0.006 0.000 ARG 0 106 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1426 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1107 time to evaluate : 8.773 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: u 34 ARG cc_start: 0.6141 (mtt-85) cc_final: 0.4378 (mmm160) REVERT: u 49 THR cc_start: 0.8906 (m) cc_final: 0.8648 (m) REVERT: u 84 LEU cc_start: 0.8019 (tp) cc_final: 0.7771 (tp) REVERT: u 106 ARG cc_start: 0.8701 (OUTLIER) cc_final: 0.8218 (tpp-160) REVERT: u 171 ASN cc_start: 0.7500 (t0) cc_final: 0.7216 (t0) REVERT: u 224 GLU cc_start: 0.8291 (tp30) cc_final: 0.7958 (tm-30) REVERT: A 106 ARG cc_start: 0.8385 (OUTLIER) cc_final: 0.8005 (mmt180) REVERT: A 203 MET cc_start: 0.8679 (mtt) cc_final: 0.8370 (mpp) REVERT: B 34 ARG cc_start: 0.5958 (mtt-85) cc_final: 0.4586 (tpt170) REVERT: B 106 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.8188 (mmt180) REVERT: B 152 ARG cc_start: 0.8437 (OUTLIER) cc_final: 0.8018 (mtm-85) REVERT: B 203 MET cc_start: 0.8523 (mmm) cc_final: 0.8306 (mtt) REVERT: C 38 ARG cc_start: 0.7814 (mtp-110) cc_final: 0.7433 (mmm160) REVERT: C 181 GLN cc_start: 0.8006 (OUTLIER) cc_final: 0.6621 (tm-30) REVERT: C 190 GLN cc_start: 0.8171 (OUTLIER) cc_final: 0.7910 (tm130) REVERT: D 120 VAL cc_start: 0.9067 (m) cc_final: 0.8783 (t) REVERT: D 208 GLU cc_start: 0.7106 (mt-10) cc_final: 0.6750 (mp0) REVERT: E 120 VAL cc_start: 0.9056 (m) cc_final: 0.8771 (t) REVERT: E 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6747 (mp0) REVERT: F 34 ARG cc_start: 0.6149 (mtt-85) cc_final: 0.4380 (mmm160) REVERT: F 49 THR cc_start: 0.8901 (m) cc_final: 0.8642 (m) REVERT: F 84 LEU cc_start: 0.8012 (tp) cc_final: 0.7743 (tp) REVERT: F 106 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8207 (tpp-160) REVERT: F 171 ASN cc_start: 0.7495 (t0) cc_final: 0.7216 (t0) REVERT: F 224 GLU cc_start: 0.8257 (tp30) cc_final: 0.7914 (tm-30) REVERT: G 106 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.7981 (mmt180) REVERT: G 203 MET cc_start: 0.8669 (mtt) cc_final: 0.8380 (mpp) REVERT: H 106 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.8190 (mmt180) REVERT: H 152 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.8024 (mtm-85) REVERT: H 181 GLN cc_start: 0.7818 (OUTLIER) cc_final: 0.7405 (tm-30) REVERT: H 203 MET cc_start: 0.8521 (mmm) cc_final: 0.8306 (mtt) REVERT: I 38 ARG cc_start: 0.7814 (mtp-110) cc_final: 0.7428 (mmm160) REVERT: I 181 GLN cc_start: 0.8020 (OUTLIER) cc_final: 0.6613 (tm-30) REVERT: I 190 GLN cc_start: 0.8177 (OUTLIER) cc_final: 0.7911 (tm130) REVERT: J 38 ARG cc_start: 0.7809 (mtp-110) cc_final: 0.7410 (mmm160) REVERT: J 181 GLN cc_start: 0.8007 (OUTLIER) cc_final: 0.6623 (tm-30) REVERT: J 190 GLN cc_start: 0.8177 (OUTLIER) cc_final: 0.7914 (tm130) REVERT: K 120 VAL cc_start: 0.9056 (m) cc_final: 0.8769 (t) REVERT: K 208 GLU cc_start: 0.7106 (mt-10) cc_final: 0.6745 (mp0) REVERT: L 34 ARG cc_start: 0.6146 (mtt-85) cc_final: 0.4379 (mmm160) REVERT: L 49 THR cc_start: 0.8905 (m) cc_final: 0.8642 (m) REVERT: L 84 LEU cc_start: 0.8019 (tp) cc_final: 0.7770 (tp) REVERT: L 106 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8212 (tpp-160) REVERT: L 171 ASN cc_start: 0.7492 (t0) cc_final: 0.7210 (t0) REVERT: L 224 GLU cc_start: 0.8269 (tp30) cc_final: 0.7975 (tm-30) REVERT: M 106 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.8005 (mmt180) REVERT: M 203 MET cc_start: 0.8684 (mtt) cc_final: 0.8374 (mpp) REVERT: N 100 LYS cc_start: 0.8944 (ttmt) cc_final: 0.8720 (ttmm) REVERT: N 106 ARG cc_start: 0.8423 (OUTLIER) cc_final: 0.8185 (mmt180) REVERT: N 152 ARG cc_start: 0.8437 (OUTLIER) cc_final: 0.8018 (mtm-85) REVERT: N 181 GLN cc_start: 0.7838 (OUTLIER) cc_final: 0.7595 (tm130) REVERT: N 203 MET cc_start: 0.8523 (mmm) cc_final: 0.8303 (mtt) REVERT: O 100 LYS cc_start: 0.8948 (ttmt) cc_final: 0.8731 (ttmm) REVERT: O 106 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.8200 (mmt180) REVERT: O 152 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8015 (mtm-85) REVERT: O 203 MET cc_start: 0.8521 (mmm) cc_final: 0.8311 (mtt) REVERT: P 38 ARG cc_start: 0.7815 (mtp-110) cc_final: 0.7425 (mmm160) REVERT: P 181 GLN cc_start: 0.8004 (OUTLIER) cc_final: 0.6607 (tm-30) REVERT: Q 120 VAL cc_start: 0.9052 (m) cc_final: 0.8763 (t) REVERT: Q 208 GLU cc_start: 0.7115 (mt-10) cc_final: 0.6748 (mp0) REVERT: R 34 ARG cc_start: 0.6140 (mtt-85) cc_final: 0.4372 (mmm160) REVERT: R 49 THR cc_start: 0.8896 (m) cc_final: 0.8629 (m) REVERT: R 84 LEU cc_start: 0.7944 (tp) cc_final: 0.7663 (tp) REVERT: R 106 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.8212 (tpp-160) REVERT: S 106 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7982 (mmt180) REVERT: S 203 MET cc_start: 0.8680 (mtt) cc_final: 0.8243 (mtt) REVERT: T 120 VAL cc_start: 0.9057 (m) cc_final: 0.8770 (t) REVERT: T 208 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6746 (mp0) REVERT: U 34 ARG cc_start: 0.6148 (mtt-85) cc_final: 0.4384 (mmm160) REVERT: U 49 THR cc_start: 0.8902 (m) cc_final: 0.8644 (m) REVERT: U 84 LEU cc_start: 0.8018 (tp) cc_final: 0.7767 (tp) REVERT: U 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8215 (tpp-160) REVERT: U 171 ASN cc_start: 0.7491 (t0) cc_final: 0.7211 (t0) REVERT: U 224 GLU cc_start: 0.8288 (tp30) cc_final: 0.7956 (tm-30) REVERT: V 106 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.8007 (mmt180) REVERT: V 203 MET cc_start: 0.8669 (mtt) cc_final: 0.8385 (mpp) REVERT: W 100 LYS cc_start: 0.8946 (ttmt) cc_final: 0.8724 (ttmm) REVERT: W 152 ARG cc_start: 0.8436 (OUTLIER) cc_final: 0.8016 (mtm-85) REVERT: W 203 MET cc_start: 0.8523 (mmm) cc_final: 0.8306 (mtt) REVERT: X 38 ARG cc_start: 0.7810 (mtp-110) cc_final: 0.7412 (mmm160) REVERT: X 181 GLN cc_start: 0.8007 (OUTLIER) cc_final: 0.6624 (tm-30) REVERT: X 190 GLN cc_start: 0.8178 (OUTLIER) cc_final: 0.7913 (tm130) REVERT: Y 34 ARG cc_start: 0.6144 (mtt-85) cc_final: 0.4373 (mmm160) REVERT: Y 49 THR cc_start: 0.8909 (m) cc_final: 0.8674 (m) REVERT: Y 84 LEU cc_start: 0.7982 (tp) cc_final: 0.7696 (tp) REVERT: Y 106 ARG cc_start: 0.8692 (OUTLIER) cc_final: 0.8212 (tpp-160) REVERT: Z 106 ARG cc_start: 0.8387 (OUTLIER) cc_final: 0.8016 (mmt180) REVERT: Z 203 MET cc_start: 0.8670 (mtt) cc_final: 0.8376 (mpp) REVERT: 0 152 ARG cc_start: 0.8437 (OUTLIER) cc_final: 0.8022 (mtm-85) REVERT: 0 181 GLN cc_start: 0.7749 (OUTLIER) cc_final: 0.7370 (tp-100) REVERT: 0 203 MET cc_start: 0.8524 (mmm) cc_final: 0.8311 (mtt) REVERT: 1 38 ARG cc_start: 0.7817 (mtp-110) cc_final: 0.7428 (mmm160) REVERT: 1 181 GLN cc_start: 0.8021 (OUTLIER) cc_final: 0.6616 (tm-30) REVERT: 1 190 GLN cc_start: 0.8178 (OUTLIER) cc_final: 0.7913 (tm130) REVERT: 2 120 VAL cc_start: 0.9058 (m) cc_final: 0.8775 (t) REVERT: 2 208 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6748 (mp0) REVERT: 3 100 LYS cc_start: 0.8946 (ttmt) cc_final: 0.8724 (ttmm) REVERT: 3 106 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.8184 (mmt180) REVERT: 3 152 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8017 (mtm-85) REVERT: 3 181 GLN cc_start: 0.7742 (OUTLIER) cc_final: 0.7522 (tm-30) REVERT: 3 203 MET cc_start: 0.8519 (mmm) cc_final: 0.8304 (mtt) REVERT: 4 38 ARG cc_start: 0.7810 (mtp-110) cc_final: 0.7413 (mmm160) REVERT: 4 181 GLN cc_start: 0.8008 (OUTLIER) cc_final: 0.6625 (tm-30) REVERT: 4 190 GLN cc_start: 0.8178 (OUTLIER) cc_final: 0.7914 (tm130) REVERT: 5 120 VAL cc_start: 0.9056 (m) cc_final: 0.8768 (t) REVERT: 5 208 GLU cc_start: 0.7109 (mt-10) cc_final: 0.6747 (mp0) REVERT: 6 34 ARG cc_start: 0.6151 (mtt-85) cc_final: 0.4383 (mmm160) REVERT: 6 49 THR cc_start: 0.8900 (m) cc_final: 0.8640 (m) REVERT: 6 84 LEU cc_start: 0.8017 (tp) cc_final: 0.7764 (tp) REVERT: 6 106 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8215 (tpp-160) REVERT: 6 171 ASN cc_start: 0.7493 (t0) cc_final: 0.7212 (t0) REVERT: 6 224 GLU cc_start: 0.8289 (tp30) cc_final: 0.7955 (tm-30) REVERT: 7 106 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8006 (mmt180) REVERT: 7 203 MET cc_start: 0.8672 (mtt) cc_final: 0.8384 (mpp) REVERT: 8 38 ARG cc_start: 0.7815 (mtp-110) cc_final: 0.7431 (mmm160) REVERT: 8 181 GLN cc_start: 0.8018 (OUTLIER) cc_final: 0.6611 (tm-30) REVERT: 8 190 GLN cc_start: 0.8176 (OUTLIER) cc_final: 0.7912 (tm130) REVERT: 9 120 VAL cc_start: 0.9061 (m) cc_final: 0.8773 (t) REVERT: 9 208 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6749 (mp0) REVERT: a 34 ARG cc_start: 0.6145 (mtt-85) cc_final: 0.4379 (mmm160) REVERT: a 49 THR cc_start: 0.8900 (m) cc_final: 0.8641 (m) REVERT: a 84 LEU cc_start: 0.8015 (tp) cc_final: 0.7761 (tp) REVERT: a 106 ARG cc_start: 0.8692 (OUTLIER) cc_final: 0.8216 (tpp-160) REVERT: a 171 ASN cc_start: 0.7497 (t0) cc_final: 0.7223 (t0) REVERT: a 224 GLU cc_start: 0.8273 (tp30) cc_final: 0.7924 (tm-30) REVERT: b 106 ARG cc_start: 0.8388 (OUTLIER) cc_final: 0.7980 (mmt180) REVERT: b 203 MET cc_start: 0.8668 (mtt) cc_final: 0.8375 (mpp) REVERT: c 152 ARG cc_start: 0.8436 (OUTLIER) cc_final: 0.8040 (mtm-85) REVERT: c 181 GLN cc_start: 0.7771 (OUTLIER) cc_final: 0.7512 (tm-30) REVERT: c 203 MET cc_start: 0.8522 (mmm) cc_final: 0.8309 (mtt) REVERT: d 152 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8019 (mtm-85) REVERT: d 181 GLN cc_start: 0.7711 (OUTLIER) cc_final: 0.7326 (tm-30) REVERT: d 203 MET cc_start: 0.8524 (mmm) cc_final: 0.8307 (mtt) REVERT: e 38 ARG cc_start: 0.7811 (mtp-110) cc_final: 0.7430 (mmm160) REVERT: e 181 GLN cc_start: 0.8003 (OUTLIER) cc_final: 0.6618 (tm-30) REVERT: e 190 GLN cc_start: 0.8170 (OUTLIER) cc_final: 0.7908 (tm130) REVERT: f 120 VAL cc_start: 0.9066 (m) cc_final: 0.8784 (t) REVERT: f 208 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6748 (mp0) REVERT: g 34 ARG cc_start: 0.6147 (mtt-85) cc_final: 0.4381 (mmm160) REVERT: g 49 THR cc_start: 0.8900 (m) cc_final: 0.8639 (m) REVERT: g 84 LEU cc_start: 0.8023 (tp) cc_final: 0.7772 (tp) REVERT: g 106 ARG cc_start: 0.8679 (OUTLIER) cc_final: 0.8222 (tpp-160) REVERT: g 171 ASN cc_start: 0.7499 (t0) cc_final: 0.7213 (t0) REVERT: g 224 GLU cc_start: 0.8287 (tp30) cc_final: 0.7957 (tm-30) REVERT: h 106 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.8000 (mmt180) REVERT: h 203 MET cc_start: 0.8661 (mtt) cc_final: 0.8365 (mpp) REVERT: i 38 ARG cc_start: 0.7814 (mtp-110) cc_final: 0.7433 (mmm160) REVERT: i 181 GLN cc_start: 0.8004 (OUTLIER) cc_final: 0.6620 (tm-30) REVERT: i 190 GLN cc_start: 0.8170 (OUTLIER) cc_final: 0.7908 (tm130) REVERT: j 208 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6747 (mp0) REVERT: k 34 ARG cc_start: 0.6141 (mtt-85) cc_final: 0.4380 (mmm160) REVERT: k 49 THR cc_start: 0.8896 (m) cc_final: 0.8640 (m) REVERT: k 84 LEU cc_start: 0.8021 (tp) cc_final: 0.7770 (tp) REVERT: k 106 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8231 (tpp-160) REVERT: k 171 ASN cc_start: 0.7499 (t0) cc_final: 0.7215 (t0) REVERT: k 224 GLU cc_start: 0.8292 (tp30) cc_final: 0.7961 (tm-30) REVERT: l 106 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.7999 (mmt180) REVERT: l 203 MET cc_start: 0.8660 (mtt) cc_final: 0.8363 (mpp) REVERT: m 152 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8012 (mtm-85) REVERT: m 203 MET cc_start: 0.8525 (mmm) cc_final: 0.8307 (mtt) REVERT: n 208 GLU cc_start: 0.7123 (mt-10) cc_final: 0.6743 (mp0) REVERT: o 34 ARG cc_start: 0.6137 (mtt-85) cc_final: 0.4378 (mmm160) REVERT: o 49 THR cc_start: 0.8895 (m) cc_final: 0.8629 (m) REVERT: o 84 LEU cc_start: 0.8020 (tp) cc_final: 0.7770 (tp) REVERT: o 106 ARG cc_start: 0.8669 (OUTLIER) cc_final: 0.8215 (tpp-160) REVERT: o 171 ASN cc_start: 0.7506 (t0) cc_final: 0.7227 (t0) REVERT: o 224 GLU cc_start: 0.8290 (tp30) cc_final: 0.7957 (tm-30) REVERT: p 106 ARG cc_start: 0.8378 (OUTLIER) cc_final: 0.8005 (mmt180) REVERT: p 203 MET cc_start: 0.8681 (mtt) cc_final: 0.8245 (mtt) REVERT: q 100 LYS cc_start: 0.8953 (ttmt) cc_final: 0.8740 (ttmm) REVERT: q 106 ARG cc_start: 0.8432 (OUTLIER) cc_final: 0.8204 (mmt180) REVERT: q 152 ARG cc_start: 0.8435 (OUTLIER) cc_final: 0.8022 (mtm-85) REVERT: q 181 GLN cc_start: 0.7669 (OUTLIER) cc_final: 0.6446 (tm-30) REVERT: q 203 MET cc_start: 0.8521 (mmm) cc_final: 0.8312 (mtt) REVERT: r 38 ARG cc_start: 0.7819 (mtp-110) cc_final: 0.7429 (mmm160) REVERT: r 181 GLN cc_start: 0.8005 (OUTLIER) cc_final: 0.6611 (tm-30) REVERT: s 34 ARG cc_start: 0.6138 (mtt-85) cc_final: 0.4373 (mmm160) REVERT: s 49 THR cc_start: 0.8896 (m) cc_final: 0.8629 (m) REVERT: s 84 LEU cc_start: 0.7935 (tp) cc_final: 0.7653 (tp) REVERT: s 106 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.8213 (tpp-160) REVERT: s 171 ASN cc_start: 0.7506 (t0) cc_final: 0.7225 (t0) REVERT: s 224 GLU cc_start: 0.8229 (tp30) cc_final: 0.7943 (tm-30) REVERT: t 106 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.8010 (mmt180) REVERT: t 203 MET cc_start: 0.8684 (mtt) cc_final: 0.8252 (mtt) REVERT: v 100 LYS cc_start: 0.8946 (ttmt) cc_final: 0.8728 (ttmm) REVERT: v 106 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.8198 (mmt180) REVERT: v 152 ARG cc_start: 0.8434 (OUTLIER) cc_final: 0.8014 (mtm-85) REVERT: v 203 MET cc_start: 0.8521 (mmm) cc_final: 0.8311 (mtt) REVERT: w 38 ARG cc_start: 0.7817 (mtp-110) cc_final: 0.7427 (mmm160) REVERT: w 181 GLN cc_start: 0.8004 (OUTLIER) cc_final: 0.6608 (tm-30) REVERT: x 120 VAL cc_start: 0.9055 (m) cc_final: 0.8764 (t) REVERT: x 208 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6747 (mp0) outliers start: 319 outliers final: 137 residues processed: 1368 average time/residue: 1.9402 time to fit residues: 3557.0262 Evaluate side-chains 1312 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 1104 time to evaluate : 8.705 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 106 ARG Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 106 ARG Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 106 ARG Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 153 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 190 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 106 ARG Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 106 ARG Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 106 ARG Chi-restraints excluded: chain H residue 152 ARG Chi-restraints excluded: chain H residue 181 GLN Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 153 THR Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 190 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 190 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 106 ARG Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 106 ARG Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 152 ARG Chi-restraints excluded: chain N residue 181 GLN Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 106 ARG Chi-restraints excluded: chain O residue 152 ARG Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 106 ARG Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 106 ARG Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 106 ARG Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 152 ARG Chi-restraints excluded: chain X residue 153 THR Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 106 ARG Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 106 ARG Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 152 ARG Chi-restraints excluded: chain 0 residue 181 GLN Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 153 THR Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 190 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 106 ARG Chi-restraints excluded: chain 3 residue 152 ARG Chi-restraints excluded: chain 3 residue 181 GLN Chi-restraints excluded: chain 4 residue 153 THR Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 190 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 106 ARG Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 106 ARG Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 153 THR Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 190 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 106 ARG Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 106 ARG Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 152 ARG Chi-restraints excluded: chain c residue 179 ASN Chi-restraints excluded: chain c residue 181 GLN Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 152 ARG Chi-restraints excluded: chain d residue 179 ASN Chi-restraints excluded: chain d residue 181 GLN Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 153 THR Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 190 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 106 ARG Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 106 ARG Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 190 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 106 ARG Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 106 ARG Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 152 ARG Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 106 ARG Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 106 ARG Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 106 ARG Chi-restraints excluded: chain q residue 152 ARG Chi-restraints excluded: chain q residue 181 GLN Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 153 THR Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 106 ARG Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 106 ARG Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 106 ARG Chi-restraints excluded: chain v residue 152 ARG Chi-restraints excluded: chain v residue 179 ASN Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 153 THR Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 153 THR Chi-restraints excluded: chain x residue 159 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 1074 optimal weight: 7.9990 chunk 707 optimal weight: 5.9990 chunk 1139 optimal weight: 10.0000 chunk 695 optimal weight: 1.9990 chunk 540 optimal weight: 30.0000 chunk 792 optimal weight: 7.9990 chunk 1195 optimal weight: 10.0000 chunk 1100 optimal weight: 30.0000 chunk 951 optimal weight: 6.9990 chunk 98 optimal weight: 4.9990 chunk 735 optimal weight: 0.9980 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** u 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 179 ASN ** C 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 181 GLN ** I 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN ** J 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 207 ASN ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN ** L 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 GLN O 179 ASN ** P 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN ** R 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 213 GLN ** V 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 213 GLN ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN Y 176 GLN ** Y 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 213 GLN 0 179 ASN 0 181 GLN ** 1 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 179 ASN ** 3 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 207 ASN ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN ** 6 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 213 GLN ** 7 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 213 GLN ** 8 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN ** a 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 179 ASN d 181 GLN ** e 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN g 176 GLN ** g 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN ** k 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 179 ASN m 181 GLN ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN ** o 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 179 ASN ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN ** s 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 213 GLN ** t 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 213 GLN ** v 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 181 GLN ** w 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.2838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 105000 Z= 0.311 Angle : 0.584 7.663 142800 Z= 0.298 Chirality : 0.044 0.287 13980 Planarity : 0.006 0.108 18780 Dihedral : 5.224 30.758 13740 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.32 % Favored : 96.17 % Rotamer: Outliers : 3.05 % Allowed : 17.83 % Favored : 79.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.07), residues: 11940 helix: 1.24 (0.17), residues: 660 sheet: -1.23 (0.07), residues: 4380 loop : -1.79 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP p 156 HIS 0.006 0.001 HIS l 158 PHE 0.015 0.001 PHE a 175 TYR 0.014 0.002 TYR K 116 ARG 0.007 0.001 ARG 0 106 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23880 Ramachandran restraints generated. 11940 Oldfield, 0 Emsley, 11940 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1472 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 324 poor density : 1148 time to evaluate : 8.693 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 34 ARG cc_start: 0.6156 (mtt-85) cc_final: 0.4376 (mmm160) REVERT: u 49 THR cc_start: 0.8954 (m) cc_final: 0.8693 (m) REVERT: u 84 LEU cc_start: 0.7939 (tp) cc_final: 0.7643 (tp) REVERT: u 106 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8272 (tpp-160) REVERT: u 181 GLN cc_start: 0.8108 (OUTLIER) cc_final: 0.6989 (tm-30) REVERT: u 224 GLU cc_start: 0.8276 (tp30) cc_final: 0.8022 (tm-30) REVERT: A 106 ARG cc_start: 0.8426 (OUTLIER) cc_final: 0.8019 (mmt180) REVERT: A 203 MET cc_start: 0.8663 (mtt) cc_final: 0.8411 (mpp) REVERT: B 106 ARG cc_start: 0.8471 (OUTLIER) cc_final: 0.8227 (mmt180) REVERT: B 152 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.7914 (mtm-85) REVERT: B 181 GLN cc_start: 0.7958 (OUTLIER) cc_final: 0.7617 (tm130) REVERT: C 38 ARG cc_start: 0.7825 (mtp-110) cc_final: 0.7435 (mmm160) REVERT: C 106 ARG cc_start: 0.8562 (OUTLIER) cc_final: 0.7874 (mmt180) REVERT: C 181 GLN cc_start: 0.8024 (OUTLIER) cc_final: 0.6556 (tm-30) REVERT: C 190 GLN cc_start: 0.8124 (OUTLIER) cc_final: 0.7861 (tm130) REVERT: D 120 VAL cc_start: 0.9076 (m) cc_final: 0.8789 (t) REVERT: D 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6741 (mp0) REVERT: E 120 VAL cc_start: 0.9067 (m) cc_final: 0.8780 (t) REVERT: E 208 GLU cc_start: 0.7103 (mt-10) cc_final: 0.6734 (mp0) REVERT: F 34 ARG cc_start: 0.6156 (mtt-85) cc_final: 0.4378 (mmm160) REVERT: F 49 THR cc_start: 0.8949 (m) cc_final: 0.8686 (m) REVERT: F 84 LEU cc_start: 0.7932 (tp) cc_final: 0.7640 (tp) REVERT: F 106 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8272 (tpp-160) REVERT: F 181 GLN cc_start: 0.8142 (OUTLIER) cc_final: 0.7008 (tm-30) REVERT: F 224 GLU cc_start: 0.8281 (tp30) cc_final: 0.7976 (tm-30) REVERT: G 106 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7991 (mmt180) REVERT: G 203 MET cc_start: 0.8679 (mtt) cc_final: 0.8409 (mpp) REVERT: H 106 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8233 (mmt180) REVERT: H 152 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.7915 (mtm-85) REVERT: I 38 ARG cc_start: 0.7823 (mtp-110) cc_final: 0.7432 (mmm160) REVERT: I 106 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.7877 (mmt180) REVERT: I 181 GLN cc_start: 0.8037 (OUTLIER) cc_final: 0.6546 (tm-30) REVERT: I 190 GLN cc_start: 0.8125 (OUTLIER) cc_final: 0.7863 (tm130) REVERT: J 38 ARG cc_start: 0.7990 (mtp-110) cc_final: 0.7568 (mmm160) REVERT: J 106 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.7887 (mmt180) REVERT: J 181 GLN cc_start: 0.8024 (OUTLIER) cc_final: 0.6554 (tm-30) REVERT: J 190 GLN cc_start: 0.8125 (OUTLIER) cc_final: 0.7863 (tm130) REVERT: K 120 VAL cc_start: 0.9065 (m) cc_final: 0.8773 (t) REVERT: K 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6743 (mp0) REVERT: L 34 ARG cc_start: 0.6158 (mtt-85) cc_final: 0.4376 (mmm160) REVERT: L 49 THR cc_start: 0.8951 (m) cc_final: 0.8684 (m) REVERT: L 84 LEU cc_start: 0.7936 (tp) cc_final: 0.7641 (tp) REVERT: L 106 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8269 (tpp-160) REVERT: L 181 GLN cc_start: 0.8110 (OUTLIER) cc_final: 0.6986 (tm-30) REVERT: L 224 GLU cc_start: 0.8309 (tp30) cc_final: 0.8028 (tm-30) REVERT: M 106 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.8017 (mmt180) REVERT: M 203 MET cc_start: 0.8667 (mtt) cc_final: 0.8417 (mpp) REVERT: N 100 LYS cc_start: 0.8909 (ttmt) cc_final: 0.8702 (ttmm) REVERT: N 106 ARG cc_start: 0.8471 (OUTLIER) cc_final: 0.8229 (mmt180) REVERT: N 152 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7903 (mtm-85) REVERT: N 181 GLN cc_start: 0.7993 (OUTLIER) cc_final: 0.7602 (tm-30) REVERT: O 106 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.8240 (mmt180) REVERT: O 152 ARG cc_start: 0.8482 (OUTLIER) cc_final: 0.7908 (mtm-85) REVERT: P 38 ARG cc_start: 0.7917 (mtp-110) cc_final: 0.7534 (mmm160) REVERT: P 106 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7879 (mmt180) REVERT: P 181 GLN cc_start: 0.8025 (OUTLIER) cc_final: 0.6542 (tm-30) REVERT: Q 120 VAL cc_start: 0.9063 (m) cc_final: 0.8770 (t) REVERT: Q 208 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6749 (mp0) REVERT: R 34 ARG cc_start: 0.6151 (mtt-85) cc_final: 0.4373 (mmm160) REVERT: R 49 THR cc_start: 0.8940 (m) cc_final: 0.8671 (m) REVERT: R 84 LEU cc_start: 0.7954 (tp) cc_final: 0.7662 (tp) REVERT: R 106 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.8262 (tpp-160) REVERT: R 181 GLN cc_start: 0.8117 (OUTLIER) cc_final: 0.6989 (tm-30) REVERT: R 224 GLU cc_start: 0.8226 (tp30) cc_final: 0.7909 (tm-30) REVERT: S 106 ARG cc_start: 0.8416 (OUTLIER) cc_final: 0.8011 (mmt180) REVERT: S 203 MET cc_start: 0.8663 (mtt) cc_final: 0.8413 (mpp) REVERT: T 120 VAL cc_start: 0.9065 (m) cc_final: 0.8775 (t) REVERT: T 208 GLU cc_start: 0.7105 (mt-10) cc_final: 0.6743 (mp0) REVERT: U 34 ARG cc_start: 0.6159 (mtt-85) cc_final: 0.4379 (mmm160) REVERT: U 49 THR cc_start: 0.8950 (m) cc_final: 0.8684 (m) REVERT: U 84 LEU cc_start: 0.7932 (tp) cc_final: 0.7637 (tp) REVERT: U 106 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8270 (tpp-160) REVERT: U 181 GLN cc_start: 0.8110 (OUTLIER) cc_final: 0.6985 (tm-30) REVERT: U 224 GLU cc_start: 0.8336 (tp30) cc_final: 0.8053 (tm-30) REVERT: V 106 ARG cc_start: 0.8395 (OUTLIER) cc_final: 0.7994 (mmt180) REVERT: V 203 MET cc_start: 0.8679 (mtt) cc_final: 0.8415 (mpp) REVERT: W 100 LYS cc_start: 0.8962 (ttmt) cc_final: 0.8739 (ttmm) REVERT: W 152 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7902 (mtm-85) REVERT: X 38 ARG cc_start: 0.7991 (mtp-110) cc_final: 0.7571 (mmm160) REVERT: X 106 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7881 (mmt180) REVERT: X 181 GLN cc_start: 0.8025 (OUTLIER) cc_final: 0.6558 (tm-30) REVERT: X 190 GLN cc_start: 0.8126 (OUTLIER) cc_final: 0.7862 (tm130) REVERT: Y 34 ARG cc_start: 0.6148 (mtt-85) cc_final: 0.4370 (mmm160) REVERT: Y 49 THR cc_start: 0.8942 (m) cc_final: 0.8710 (m) REVERT: Y 84 LEU cc_start: 0.7956 (tp) cc_final: 0.7665 (tp) REVERT: Y 106 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8271 (tpp-160) REVERT: Y 181 GLN cc_start: 0.8143 (OUTLIER) cc_final: 0.7006 (tm-30) REVERT: Y 224 GLU cc_start: 0.8232 (tp30) cc_final: 0.7898 (tm-30) REVERT: Z 106 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7973 (mmt180) REVERT: Z 203 MET cc_start: 0.8680 (mtt) cc_final: 0.8408 (mpp) REVERT: 0 152 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.7913 (mtm-85) REVERT: 1 38 ARG cc_start: 0.7827 (mtp-110) cc_final: 0.7433 (mmm160) REVERT: 1 106 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.7877 (mmt180) REVERT: 1 181 GLN cc_start: 0.8038 (OUTLIER) cc_final: 0.6549 (tm-30) REVERT: 1 190 GLN cc_start: 0.8127 (OUTLIER) cc_final: 0.7862 (tm130) REVERT: 2 120 VAL cc_start: 0.9071 (m) cc_final: 0.8786 (t) REVERT: 2 208 GLU cc_start: 0.7100 (mt-10) cc_final: 0.6740 (mp0) REVERT: 3 100 LYS cc_start: 0.8912 (ttmt) cc_final: 0.8703 (ttmm) REVERT: 3 106 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.8227 (mmt180) REVERT: 3 152 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7903 (mtm-85) REVERT: 4 38 ARG cc_start: 0.7990 (mtp-110) cc_final: 0.7569 (mmm160) REVERT: 4 106 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.7880 (mmt180) REVERT: 4 181 GLN cc_start: 0.8025 (OUTLIER) cc_final: 0.6551 (tm-30) REVERT: 4 190 GLN cc_start: 0.8126 (OUTLIER) cc_final: 0.7864 (tm130) REVERT: 5 120 VAL cc_start: 0.9065 (m) cc_final: 0.8774 (t) REVERT: 5 208 GLU cc_start: 0.7107 (mt-10) cc_final: 0.6745 (mp0) REVERT: 6 34 ARG cc_start: 0.6162 (mtt-85) cc_final: 0.4381 (mmm160) REVERT: 6 49 THR cc_start: 0.8950 (m) cc_final: 0.8685 (m) REVERT: 6 84 LEU cc_start: 0.7933 (tp) cc_final: 0.7639 (tp) REVERT: 6 106 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8271 (tpp-160) REVERT: 6 181 GLN cc_start: 0.8110 (OUTLIER) cc_final: 0.6985 (tm-30) REVERT: 6 224 GLU cc_start: 0.8337 (tp30) cc_final: 0.8053 (tm-30) REVERT: 7 106 ARG cc_start: 0.8395 (OUTLIER) cc_final: 0.7995 (mmt180) REVERT: 7 203 MET cc_start: 0.8684 (mtt) cc_final: 0.8418 (mpp) REVERT: 8 38 ARG cc_start: 0.7827 (mtp-110) cc_final: 0.7436 (mmm160) REVERT: 8 106 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7877 (mmt180) REVERT: 8 181 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.6549 (tm-30) REVERT: 8 190 GLN cc_start: 0.8126 (OUTLIER) cc_final: 0.7862 (tm130) REVERT: 9 120 VAL cc_start: 0.9067 (m) cc_final: 0.8779 (t) REVERT: 9 208 GLU cc_start: 0.7104 (mt-10) cc_final: 0.6747 (mp0) REVERT: a 34 ARG cc_start: 0.6149 (mtt-85) cc_final: 0.4373 (mmm160) REVERT: a 49 THR cc_start: 0.8949 (m) cc_final: 0.8687 (m) REVERT: a 84 LEU cc_start: 0.7930 (tp) cc_final: 0.7636 (tp) REVERT: a 106 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.8267 (tpp-160) REVERT: a 181 GLN cc_start: 0.8137 (OUTLIER) cc_final: 0.7004 (tm-30) REVERT: a 224 GLU cc_start: 0.8287 (tp30) cc_final: 0.7976 (tm-30) REVERT: b 106 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.7989 (mmt180) REVERT: b 203 MET cc_start: 0.8677 (mtt) cc_final: 0.8410 (mpp) REVERT: c 152 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7910 (mtm-85) REVERT: d 152 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7959 (mtm-85) REVERT: d 181 GLN cc_start: 0.7953 (OUTLIER) cc_final: 0.7307 (tm-30) REVERT: e 38 ARG cc_start: 0.7821 (mtp-110) cc_final: 0.7433 (mmm160) REVERT: e 106 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.7878 (mmt180) REVERT: e 181 GLN cc_start: 0.8024 (OUTLIER) cc_final: 0.6559 (tm-30) REVERT: e 190 GLN cc_start: 0.8123 (OUTLIER) cc_final: 0.7859 (tm130) REVERT: f 120 VAL cc_start: 0.9073 (m) cc_final: 0.8788 (t) REVERT: f 208 GLU cc_start: 0.7098 (mt-10) cc_final: 0.6747 (mp0) REVERT: g 34 ARG cc_start: 0.6157 (mtt-85) cc_final: 0.4375 (mmm160) REVERT: g 49 THR cc_start: 0.8946 (m) cc_final: 0.8686 (m) REVERT: g 84 LEU cc_start: 0.7935 (tp) cc_final: 0.7640 (tp) REVERT: g 106 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8263 (tpp-160) REVERT: g 171 ASN cc_start: 0.7486 (t0) cc_final: 0.7203 (t0) REVERT: g 181 GLN cc_start: 0.8112 (OUTLIER) cc_final: 0.6988 (tm-30) REVERT: g 224 GLU cc_start: 0.8339 (tp30) cc_final: 0.8056 (tm-30) REVERT: h 106 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.8009 (mmt180) REVERT: h 203 MET cc_start: 0.8662 (mtt) cc_final: 0.8410 (mpp) REVERT: i 38 ARG cc_start: 0.7825 (mtp-110) cc_final: 0.7437 (mmm160) REVERT: i 106 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.7876 (mmt180) REVERT: i 181 GLN cc_start: 0.8025 (OUTLIER) cc_final: 0.6559 (tm-30) REVERT: i 190 GLN cc_start: 0.8121 (OUTLIER) cc_final: 0.7858 (tm130) REVERT: j 120 VAL cc_start: 0.9074 (m) cc_final: 0.8788 (t) REVERT: j 208 GLU cc_start: 0.7111 (mt-10) cc_final: 0.6746 (mp0) REVERT: k 34 ARG cc_start: 0.6155 (mtt-85) cc_final: 0.4377 (mmm160) REVERT: k 49 THR cc_start: 0.8942 (m) cc_final: 0.8682 (m) REVERT: k 84 LEU cc_start: 0.7933 (tp) cc_final: 0.7633 (tp) REVERT: k 106 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8264 (tpp-160) REVERT: k 171 ASN cc_start: 0.7490 (t0) cc_final: 0.7205 (t0) REVERT: k 181 GLN cc_start: 0.8108 (OUTLIER) cc_final: 0.6992 (tm-30) REVERT: k 224 GLU cc_start: 0.8338 (tp30) cc_final: 0.8058 (tm-30) REVERT: l 106 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.8009 (mmt180) REVERT: l 203 MET cc_start: 0.8664 (mtt) cc_final: 0.8410 (mpp) REVERT: m 152 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.7910 (mtm-85) REVERT: m 181 GLN cc_start: 0.7856 (OUTLIER) cc_final: 0.7558 (tp40) REVERT: n 208 GLU cc_start: 0.7122 (mt-10) cc_final: 0.6737 (mp0) REVERT: o 34 ARG cc_start: 0.6152 (mtt-85) cc_final: 0.4375 (mmm160) REVERT: o 49 THR cc_start: 0.8940 (m) cc_final: 0.8674 (m) REVERT: o 84 LEU cc_start: 0.7929 (tp) cc_final: 0.7636 (tp) REVERT: o 106 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8265 (tpp-160) REVERT: o 181 GLN cc_start: 0.8116 (OUTLIER) cc_final: 0.6989 (tm-30) REVERT: o 224 GLU cc_start: 0.8341 (tp30) cc_final: 0.8057 (tm-30) REVERT: p 106 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.8010 (mmt180) REVERT: p 203 MET cc_start: 0.8664 (mtt) cc_final: 0.8411 (mpp) REVERT: q 100 LYS cc_start: 0.8969 (ttmt) cc_final: 0.8750 (ttmm) REVERT: q 106 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.8241 (mmt180) REVERT: q 152 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.7907 (mtm-85) REVERT: q 181 GLN cc_start: 0.7672 (OUTLIER) cc_final: 0.6420 (tm-30) REVERT: r 38 ARG cc_start: 0.7828 (mtp-110) cc_final: 0.7432 (mmm160) REVERT: r 106 ARG cc_start: 0.8566 (OUTLIER) cc_final: 0.7877 (mmt180) REVERT: r 181 GLN cc_start: 0.8021 (OUTLIER) cc_final: 0.6545 (tm-30) REVERT: s 34 ARG cc_start: 0.6150 (mtt-85) cc_final: 0.4372 (mmm160) REVERT: s 49 THR cc_start: 0.8943 (m) cc_final: 0.8673 (m) REVERT: s 84 LEU cc_start: 0.7986 (tp) cc_final: 0.7695 (tp) REVERT: s 106 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8262 (tpp-160) REVERT: s 181 GLN cc_start: 0.8116 (OUTLIER) cc_final: 0.6989 (tm-30) REVERT: s 224 GLU cc_start: 0.8211 (tp30) cc_final: 0.7916 (tm-30) REVERT: t 106 ARG cc_start: 0.8402 (OUTLIER) cc_final: 0.7995 (mmt180) REVERT: t 203 MET cc_start: 0.8668 (mtt) cc_final: 0.8416 (mpp) REVERT: v 106 ARG cc_start: 0.8480 (OUTLIER) cc_final: 0.8238 (mmt180) REVERT: v 152 ARG cc_start: 0.8481 (OUTLIER) cc_final: 0.7908 (mtm-85) REVERT: v 181 GLN cc_start: 0.7848 (OUTLIER) cc_final: 0.7410 (tp-100) REVERT: w 38 ARG cc_start: 0.7918 (mtp-110) cc_final: 0.7533 (mmm160) REVERT: w 106 ARG cc_start: 0.8565 (OUTLIER) cc_final: 0.7878 (mmt180) REVERT: w 181 GLN cc_start: 0.8021 (OUTLIER) cc_final: 0.6544 (tm-30) REVERT: w 190 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.7751 (tm130) REVERT: x 120 VAL cc_start: 0.9066 (m) cc_final: 0.8772 (t) REVERT: x 208 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6749 (mp0) outliers start: 324 outliers final: 142 residues processed: 1390 average time/residue: 1.9773 time to fit residues: 3675.1502 Evaluate side-chains 1382 residues out of total 10620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 1145 time to evaluate : 8.713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain u residue 82 THR Chi-restraints excluded: chain u residue 106 ARG Chi-restraints excluded: chain u residue 153 THR Chi-restraints excluded: chain u residue 181 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 106 ARG Chi-restraints excluded: chain A residue 153 THR Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 106 ARG Chi-restraints excluded: chain B residue 152 ARG Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain B residue 181 GLN Chi-restraints excluded: chain C residue 36 ARG Chi-restraints excluded: chain C residue 106 ARG Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 181 GLN Chi-restraints excluded: chain C residue 190 GLN Chi-restraints excluded: chain C residue 195 GLN Chi-restraints excluded: chain C residue 220 VAL Chi-restraints excluded: chain D residue 153 THR Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 159 LYS Chi-restraints excluded: chain F residue 82 THR Chi-restraints excluded: chain F residue 106 ARG Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain F residue 181 GLN Chi-restraints excluded: chain G residue 52 VAL Chi-restraints excluded: chain G residue 106 ARG Chi-restraints excluded: chain G residue 153 THR Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 106 ARG Chi-restraints excluded: chain H residue 152 ARG Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain I residue 36 ARG Chi-restraints excluded: chain I residue 106 ARG Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain I residue 181 GLN Chi-restraints excluded: chain I residue 190 GLN Chi-restraints excluded: chain I residue 195 GLN Chi-restraints excluded: chain I residue 220 VAL Chi-restraints excluded: chain J residue 106 ARG Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain J residue 181 GLN Chi-restraints excluded: chain J residue 190 GLN Chi-restraints excluded: chain J residue 195 GLN Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain K residue 153 THR Chi-restraints excluded: chain K residue 159 LYS Chi-restraints excluded: chain L residue 82 THR Chi-restraints excluded: chain L residue 106 ARG Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain L residue 181 GLN Chi-restraints excluded: chain M residue 52 VAL Chi-restraints excluded: chain M residue 106 ARG Chi-restraints excluded: chain M residue 153 THR Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 106 ARG Chi-restraints excluded: chain N residue 152 ARG Chi-restraints excluded: chain N residue 153 THR Chi-restraints excluded: chain N residue 181 GLN Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 106 ARG Chi-restraints excluded: chain O residue 152 ARG Chi-restraints excluded: chain O residue 153 THR Chi-restraints excluded: chain O residue 159 LYS Chi-restraints excluded: chain P residue 36 ARG Chi-restraints excluded: chain P residue 106 ARG Chi-restraints excluded: chain P residue 172 THR Chi-restraints excluded: chain P residue 181 GLN Chi-restraints excluded: chain P residue 195 GLN Chi-restraints excluded: chain P residue 220 VAL Chi-restraints excluded: chain Q residue 153 THR Chi-restraints excluded: chain Q residue 159 LYS Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 106 ARG Chi-restraints excluded: chain R residue 153 THR Chi-restraints excluded: chain R residue 181 GLN Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain S residue 106 ARG Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain T residue 153 THR Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 106 ARG Chi-restraints excluded: chain U residue 153 THR Chi-restraints excluded: chain U residue 181 GLN Chi-restraints excluded: chain V residue 52 VAL Chi-restraints excluded: chain V residue 106 ARG Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 152 ARG Chi-restraints excluded: chain W residue 153 THR Chi-restraints excluded: chain X residue 106 ARG Chi-restraints excluded: chain X residue 172 THR Chi-restraints excluded: chain X residue 181 GLN Chi-restraints excluded: chain X residue 190 GLN Chi-restraints excluded: chain X residue 195 GLN Chi-restraints excluded: chain X residue 220 VAL Chi-restraints excluded: chain Y residue 82 THR Chi-restraints excluded: chain Y residue 106 ARG Chi-restraints excluded: chain Y residue 153 THR Chi-restraints excluded: chain Y residue 181 GLN Chi-restraints excluded: chain Z residue 52 VAL Chi-restraints excluded: chain Z residue 106 ARG Chi-restraints excluded: chain Z residue 153 THR Chi-restraints excluded: chain 0 residue 78 ILE Chi-restraints excluded: chain 0 residue 152 ARG Chi-restraints excluded: chain 0 residue 153 THR Chi-restraints excluded: chain 0 residue 179 ASN Chi-restraints excluded: chain 1 residue 36 ARG Chi-restraints excluded: chain 1 residue 106 ARG Chi-restraints excluded: chain 1 residue 172 THR Chi-restraints excluded: chain 1 residue 181 GLN Chi-restraints excluded: chain 1 residue 190 GLN Chi-restraints excluded: chain 1 residue 195 GLN Chi-restraints excluded: chain 1 residue 220 VAL Chi-restraints excluded: chain 2 residue 153 THR Chi-restraints excluded: chain 2 residue 159 LYS Chi-restraints excluded: chain 3 residue 78 ILE Chi-restraints excluded: chain 3 residue 106 ARG Chi-restraints excluded: chain 3 residue 152 ARG Chi-restraints excluded: chain 3 residue 153 THR Chi-restraints excluded: chain 4 residue 106 ARG Chi-restraints excluded: chain 4 residue 172 THR Chi-restraints excluded: chain 4 residue 181 GLN Chi-restraints excluded: chain 4 residue 190 GLN Chi-restraints excluded: chain 4 residue 195 GLN Chi-restraints excluded: chain 4 residue 220 VAL Chi-restraints excluded: chain 5 residue 153 THR Chi-restraints excluded: chain 5 residue 159 LYS Chi-restraints excluded: chain 6 residue 82 THR Chi-restraints excluded: chain 6 residue 106 ARG Chi-restraints excluded: chain 6 residue 153 THR Chi-restraints excluded: chain 6 residue 181 GLN Chi-restraints excluded: chain 7 residue 52 VAL Chi-restraints excluded: chain 7 residue 106 ARG Chi-restraints excluded: chain 7 residue 153 THR Chi-restraints excluded: chain 8 residue 36 ARG Chi-restraints excluded: chain 8 residue 106 ARG Chi-restraints excluded: chain 8 residue 172 THR Chi-restraints excluded: chain 8 residue 181 GLN Chi-restraints excluded: chain 8 residue 190 GLN Chi-restraints excluded: chain 8 residue 195 GLN Chi-restraints excluded: chain 8 residue 220 VAL Chi-restraints excluded: chain 9 residue 153 THR Chi-restraints excluded: chain 9 residue 159 LYS Chi-restraints excluded: chain a residue 82 THR Chi-restraints excluded: chain a residue 106 ARG Chi-restraints excluded: chain a residue 153 THR Chi-restraints excluded: chain a residue 181 GLN Chi-restraints excluded: chain b residue 52 VAL Chi-restraints excluded: chain b residue 106 ARG Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 78 ILE Chi-restraints excluded: chain c residue 152 ARG Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain d residue 78 ILE Chi-restraints excluded: chain d residue 152 ARG Chi-restraints excluded: chain d residue 153 THR Chi-restraints excluded: chain d residue 181 GLN Chi-restraints excluded: chain e residue 36 ARG Chi-restraints excluded: chain e residue 106 ARG Chi-restraints excluded: chain e residue 172 THR Chi-restraints excluded: chain e residue 181 GLN Chi-restraints excluded: chain e residue 190 GLN Chi-restraints excluded: chain e residue 195 GLN Chi-restraints excluded: chain e residue 220 VAL Chi-restraints excluded: chain f residue 153 THR Chi-restraints excluded: chain f residue 159 LYS Chi-restraints excluded: chain g residue 82 THR Chi-restraints excluded: chain g residue 106 ARG Chi-restraints excluded: chain g residue 153 THR Chi-restraints excluded: chain g residue 181 GLN Chi-restraints excluded: chain h residue 52 VAL Chi-restraints excluded: chain h residue 106 ARG Chi-restraints excluded: chain h residue 153 THR Chi-restraints excluded: chain i residue 36 ARG Chi-restraints excluded: chain i residue 106 ARG Chi-restraints excluded: chain i residue 172 THR Chi-restraints excluded: chain i residue 181 GLN Chi-restraints excluded: chain i residue 190 GLN Chi-restraints excluded: chain i residue 195 GLN Chi-restraints excluded: chain i residue 220 VAL Chi-restraints excluded: chain j residue 153 THR Chi-restraints excluded: chain k residue 82 THR Chi-restraints excluded: chain k residue 106 ARG Chi-restraints excluded: chain k residue 153 THR Chi-restraints excluded: chain k residue 181 GLN Chi-restraints excluded: chain l residue 52 VAL Chi-restraints excluded: chain l residue 106 ARG Chi-restraints excluded: chain l residue 153 THR Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 152 ARG Chi-restraints excluded: chain m residue 153 THR Chi-restraints excluded: chain m residue 181 GLN Chi-restraints excluded: chain n residue 153 THR Chi-restraints excluded: chain n residue 159 LYS Chi-restraints excluded: chain o residue 82 THR Chi-restraints excluded: chain o residue 106 ARG Chi-restraints excluded: chain o residue 153 THR Chi-restraints excluded: chain o residue 181 GLN Chi-restraints excluded: chain p residue 52 VAL Chi-restraints excluded: chain p residue 106 ARG Chi-restraints excluded: chain p residue 153 THR Chi-restraints excluded: chain q residue 78 ILE Chi-restraints excluded: chain q residue 106 ARG Chi-restraints excluded: chain q residue 152 ARG Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain q residue 159 LYS Chi-restraints excluded: chain q residue 181 GLN Chi-restraints excluded: chain r residue 36 ARG Chi-restraints excluded: chain r residue 106 ARG Chi-restraints excluded: chain r residue 172 THR Chi-restraints excluded: chain r residue 181 GLN Chi-restraints excluded: chain r residue 195 GLN Chi-restraints excluded: chain r residue 220 VAL Chi-restraints excluded: chain s residue 82 THR Chi-restraints excluded: chain s residue 106 ARG Chi-restraints excluded: chain s residue 153 THR Chi-restraints excluded: chain s residue 181 GLN Chi-restraints excluded: chain t residue 52 VAL Chi-restraints excluded: chain t residue 106 ARG Chi-restraints excluded: chain t residue 153 THR Chi-restraints excluded: chain v residue 78 ILE Chi-restraints excluded: chain v residue 106 ARG Chi-restraints excluded: chain v residue 152 ARG Chi-restraints excluded: chain v residue 153 THR Chi-restraints excluded: chain v residue 181 GLN Chi-restraints excluded: chain w residue 36 ARG Chi-restraints excluded: chain w residue 106 ARG Chi-restraints excluded: chain w residue 172 THR Chi-restraints excluded: chain w residue 181 GLN Chi-restraints excluded: chain w residue 190 GLN Chi-restraints excluded: chain w residue 195 GLN Chi-restraints excluded: chain w residue 220 VAL Chi-restraints excluded: chain x residue 153 THR Chi-restraints excluded: chain x residue 159 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1200 random chunks: chunk 583 optimal weight: 30.0000 chunk 756 optimal weight: 4.9990 chunk 1014 optimal weight: 4.9990 chunk 291 optimal weight: 0.9980 chunk 877 optimal weight: 9.9990 chunk 140 optimal weight: 30.0000 chunk 264 optimal weight: 10.0000 chunk 953 optimal weight: 5.9990 chunk 399 optimal weight: 10.0000 chunk 979 optimal weight: 8.9990 chunk 120 optimal weight: 30.0000 overall best weight: 5.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** u 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 213 GLN ** A 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 179 ASN ** C 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 ASN ** D 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 213 GLN ** E 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 213 GLN ** F 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 ASN J 83 GLN ** J 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 192 GLN J 207 ASN ** K 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 213 GLN L 176 GLN ** L 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 213 GLN ** M 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 GLN O 179 ASN ** P 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 207 ASN ** Q 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 213 GLN ** R 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 213 GLN ** S 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 213 GLN U 176 GLN ** U 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 213 GLN ** V 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 213 GLN ** W 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 207 ASN Y 176 GLN ** Y 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 204 GLN ** Z 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 213 GLN 0 179 ASN 1 83 GLN ** 1 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 192 GLN 1 207 ASN ** 2 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 213 GLN 3 179 ASN 3 181 GLN 4 83 GLN ** 4 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 192 GLN 4 207 ASN ** 5 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 213 GLN 6 176 GLN ** 6 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 213 GLN ** 7 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 213 GLN ** 8 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 207 ASN ** 9 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 213 GLN ** a 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 213 GLN ** b 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 179 ASN c 181 GLN d 179 ASN d 181 GLN ** e 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 207 ASN ** f 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 213 GLN g 176 GLN ** g 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 213 GLN ** h 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 207 ASN ** j 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 213 GLN k 176 GLN ** k 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 213 GLN ** l 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 179 ASN m 181 GLN ** n 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 213 GLN ** o 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 213 GLN ** p 51 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 213 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 207 ASN ** s 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 213 GLN ** t 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 213 GLN v 179 ASN ** w 179 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 181 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 207 ASN ** x 211 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 213 GLN Total number of N/Q/H flips: 64 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.142256 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3186 r_free = 0.3186 target = 0.110697 restraints weight = 117654.419| |-----------------------------------------------------------------------------| r_work (start): 0.3169 rms_B_bonded: 1.99 r_work: 0.3050 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.2919 rms_B_bonded: 3.92 restraints_weight: 0.2500 r_work (final): 0.2919 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8448 moved from start: 0.2855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.065 105000 Z= 0.365 Angle : 0.598 7.668 142800 Z= 0.305 Chirality : 0.045 0.201 13980 Planarity : 0.006 0.108 18780 Dihedral : 5.349 32.147 13740 Min Nonbonded Distance : 2.181 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.50 % Allowed : 3.39 % Favored : 96.11 % Rotamer: Outliers : 2.99 % Allowed : 17.76 % Favored : 79.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 3.75 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.09 (0.07), residues: 11940 helix: 1.15 (0.17), residues: 660 sheet: -1.24 (0.07), residues: 4380 loop : -1.77 (0.07), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP V 156 HIS 0.006 0.002 HIS t 158 PHE 0.017 0.002 PHE F 175 TYR 0.016 0.002 TYR 9 116 ARG 0.006 0.001 ARG W 106 =============================================================================== Job complete usr+sys time: 47884.76 seconds wall clock time: 829 minutes 5.02 seconds (49745.02 seconds total)