Starting phenix.real_space_refine on Fri Mar 15 12:56:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lit_23385/03_2024/7lit_23385_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lit_23385/03_2024/7lit_23385.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.53 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lit_23385/03_2024/7lit_23385.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lit_23385/03_2024/7lit_23385.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lit_23385/03_2024/7lit_23385_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7lit_23385/03_2024/7lit_23385_updated.pdb" } resolution = 2.53 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.004 sd= 0.200 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 240 5.16 5 C 81300 2.51 5 N 21180 2.21 5 O 24120 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 18": "OE1" <-> "OE2" Residue "A PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 56": "OE1" <-> "OE2" Residue "A PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 105": "OE1" <-> "OE2" Residue "A PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 140": "OE1" <-> "OE2" Residue "A PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 188": "OE1" <-> "OE2" Residue "A GLU 210": "OE1" <-> "OE2" Residue "A PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 222": "OD1" <-> "OD2" Residue "A PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 251": "OE1" <-> "OE2" Residue "B PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 18": "OE1" <-> "OE2" Residue "B PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 56": "OE1" <-> "OE2" Residue "B PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 105": "OE1" <-> "OE2" Residue "B PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 140": "OE1" <-> "OE2" Residue "B PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 188": "OE1" <-> "OE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 222": "OD1" <-> "OD2" Residue "B PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 251": "OE1" <-> "OE2" Residue "C PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 18": "OE1" <-> "OE2" Residue "C PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 56": "OE1" <-> "OE2" Residue "C PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 105": "OE1" <-> "OE2" Residue "C PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 140": "OE1" <-> "OE2" Residue "C PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 188": "OE1" <-> "OE2" Residue "C GLU 210": "OE1" <-> "OE2" Residue "C PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 222": "OD1" <-> "OD2" Residue "C PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 251": "OE1" <-> "OE2" Residue "D PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 18": "OE1" <-> "OE2" Residue "D PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 56": "OE1" <-> "OE2" Residue "D PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 105": "OE1" <-> "OE2" Residue "D PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 140": "OE1" <-> "OE2" Residue "D PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 188": "OE1" <-> "OE2" Residue "D GLU 210": "OE1" <-> "OE2" Residue "D PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 222": "OD1" <-> "OD2" Residue "D PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 251": "OE1" <-> "OE2" Residue "E PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 18": "OE1" <-> "OE2" Residue "E PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 56": "OE1" <-> "OE2" Residue "E PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 105": "OE1" <-> "OE2" Residue "E PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 140": "OE1" <-> "OE2" Residue "E PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 188": "OE1" <-> "OE2" Residue "E GLU 210": "OE1" <-> "OE2" Residue "E PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 222": "OD1" <-> "OD2" Residue "E PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 251": "OE1" <-> "OE2" Residue "F PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 18": "OE1" <-> "OE2" Residue "F PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 56": "OE1" <-> "OE2" Residue "F PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 105": "OE1" <-> "OE2" Residue "F PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 140": "OE1" <-> "OE2" Residue "F PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 188": "OE1" <-> "OE2" Residue "F GLU 210": "OE1" <-> "OE2" Residue "F PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 222": "OD1" <-> "OD2" Residue "F PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 251": "OE1" <-> "OE2" Residue "G PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 18": "OE1" <-> "OE2" Residue "G PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 56": "OE1" <-> "OE2" Residue "G PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 105": "OE1" <-> "OE2" Residue "G PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 140": "OE1" <-> "OE2" Residue "G PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 188": "OE1" <-> "OE2" Residue "G GLU 210": "OE1" <-> "OE2" Residue "G PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 222": "OD1" <-> "OD2" Residue "G PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 251": "OE1" <-> "OE2" Residue "H PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 18": "OE1" <-> "OE2" Residue "H PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 56": "OE1" <-> "OE2" Residue "H PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 105": "OE1" <-> "OE2" Residue "H PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 140": "OE1" <-> "OE2" Residue "H PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 188": "OE1" <-> "OE2" Residue "H GLU 210": "OE1" <-> "OE2" Residue "H PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 222": "OD1" <-> "OD2" Residue "H PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 251": "OE1" <-> "OE2" Residue "I PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 18": "OE1" <-> "OE2" Residue "I PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 56": "OE1" <-> "OE2" Residue "I PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 105": "OE1" <-> "OE2" Residue "I PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 140": "OE1" <-> "OE2" Residue "I PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 188": "OE1" <-> "OE2" Residue "I GLU 210": "OE1" <-> "OE2" Residue "I PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 222": "OD1" <-> "OD2" Residue "I PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 251": "OE1" <-> "OE2" Residue "J PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 18": "OE1" <-> "OE2" Residue "J PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 56": "OE1" <-> "OE2" Residue "J PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 105": "OE1" <-> "OE2" Residue "J PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 140": "OE1" <-> "OE2" Residue "J PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 188": "OE1" <-> "OE2" Residue "J GLU 210": "OE1" <-> "OE2" Residue "J PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 222": "OD1" <-> "OD2" Residue "J PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 251": "OE1" <-> "OE2" Residue "K PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 18": "OE1" <-> "OE2" Residue "K PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 56": "OE1" <-> "OE2" Residue "K PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 105": "OE1" <-> "OE2" Residue "K PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 140": "OE1" <-> "OE2" Residue "K PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 188": "OE1" <-> "OE2" Residue "K GLU 210": "OE1" <-> "OE2" Residue "K PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 222": "OD1" <-> "OD2" Residue "K PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 251": "OE1" <-> "OE2" Residue "L PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 18": "OE1" <-> "OE2" Residue "L PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 56": "OE1" <-> "OE2" Residue "L PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 140": "OE1" <-> "OE2" Residue "L PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 188": "OE1" <-> "OE2" Residue "L GLU 210": "OE1" <-> "OE2" Residue "L PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 222": "OD1" <-> "OD2" Residue "L PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 251": "OE1" <-> "OE2" Residue "M PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 18": "OE1" <-> "OE2" Residue "M PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 56": "OE1" <-> "OE2" Residue "M PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 105": "OE1" <-> "OE2" Residue "M PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 140": "OE1" <-> "OE2" Residue "M PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 188": "OE1" <-> "OE2" Residue "M GLU 210": "OE1" <-> "OE2" Residue "M PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 222": "OD1" <-> "OD2" Residue "M PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 251": "OE1" <-> "OE2" Residue "N PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 18": "OE1" <-> "OE2" Residue "N PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 56": "OE1" <-> "OE2" Residue "N PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 105": "OE1" <-> "OE2" Residue "N PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 140": "OE1" <-> "OE2" Residue "N PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 188": "OE1" <-> "OE2" Residue "N GLU 210": "OE1" <-> "OE2" Residue "N PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 222": "OD1" <-> "OD2" Residue "N PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 251": "OE1" <-> "OE2" Residue "O PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 18": "OE1" <-> "OE2" Residue "O PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 56": "OE1" <-> "OE2" Residue "O PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 105": "OE1" <-> "OE2" Residue "O PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 140": "OE1" <-> "OE2" Residue "O PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 188": "OE1" <-> "OE2" Residue "O GLU 210": "OE1" <-> "OE2" Residue "O PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 222": "OD1" <-> "OD2" Residue "O PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 251": "OE1" <-> "OE2" Residue "P PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 18": "OE1" <-> "OE2" Residue "P PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 56": "OE1" <-> "OE2" Residue "P PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 105": "OE1" <-> "OE2" Residue "P PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 140": "OE1" <-> "OE2" Residue "P PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 188": "OE1" <-> "OE2" Residue "P GLU 210": "OE1" <-> "OE2" Residue "P PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 222": "OD1" <-> "OD2" Residue "P PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 251": "OE1" <-> "OE2" Residue "Q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 18": "OE1" <-> "OE2" Residue "Q PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 56": "OE1" <-> "OE2" Residue "Q PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 105": "OE1" <-> "OE2" Residue "Q PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 140": "OE1" <-> "OE2" Residue "Q PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 188": "OE1" <-> "OE2" Residue "Q GLU 210": "OE1" <-> "OE2" Residue "Q PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 222": "OD1" <-> "OD2" Residue "Q PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 251": "OE1" <-> "OE2" Residue "R PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 18": "OE1" <-> "OE2" Residue "R PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 56": "OE1" <-> "OE2" Residue "R PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 105": "OE1" <-> "OE2" Residue "R PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 140": "OE1" <-> "OE2" Residue "R PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 188": "OE1" <-> "OE2" Residue "R GLU 210": "OE1" <-> "OE2" Residue "R PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 222": "OD1" <-> "OD2" Residue "R PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 251": "OE1" <-> "OE2" Residue "S PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 18": "OE1" <-> "OE2" Residue "S PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 56": "OE1" <-> "OE2" Residue "S PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 105": "OE1" <-> "OE2" Residue "S PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 140": "OE1" <-> "OE2" Residue "S PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 188": "OE1" <-> "OE2" Residue "S GLU 210": "OE1" <-> "OE2" Residue "S PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 222": "OD1" <-> "OD2" Residue "S PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 251": "OE1" <-> "OE2" Residue "T PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 18": "OE1" <-> "OE2" Residue "T PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 56": "OE1" <-> "OE2" Residue "T PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 105": "OE1" <-> "OE2" Residue "T PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 140": "OE1" <-> "OE2" Residue "T PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 188": "OE1" <-> "OE2" Residue "T GLU 210": "OE1" <-> "OE2" Residue "T PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 222": "OD1" <-> "OD2" Residue "T PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 251": "OE1" <-> "OE2" Residue "U PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 18": "OE1" <-> "OE2" Residue "U PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 56": "OE1" <-> "OE2" Residue "U PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 105": "OE1" <-> "OE2" Residue "U PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 140": "OE1" <-> "OE2" Residue "U PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 188": "OE1" <-> "OE2" Residue "U GLU 210": "OE1" <-> "OE2" Residue "U PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 222": "OD1" <-> "OD2" Residue "U PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 251": "OE1" <-> "OE2" Residue "V PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 18": "OE1" <-> "OE2" Residue "V PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 56": "OE1" <-> "OE2" Residue "V PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 105": "OE1" <-> "OE2" Residue "V PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 140": "OE1" <-> "OE2" Residue "V PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 188": "OE1" <-> "OE2" Residue "V GLU 210": "OE1" <-> "OE2" Residue "V PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 222": "OD1" <-> "OD2" Residue "V PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 251": "OE1" <-> "OE2" Residue "W PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 18": "OE1" <-> "OE2" Residue "W PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 56": "OE1" <-> "OE2" Residue "W PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 105": "OE1" <-> "OE2" Residue "W PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 140": "OE1" <-> "OE2" Residue "W PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 188": "OE1" <-> "OE2" Residue "W GLU 210": "OE1" <-> "OE2" Residue "W PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 222": "OD1" <-> "OD2" Residue "W PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 251": "OE1" <-> "OE2" Residue "X PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 18": "OE1" <-> "OE2" Residue "X PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 56": "OE1" <-> "OE2" Residue "X PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 105": "OE1" <-> "OE2" Residue "X PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 140": "OE1" <-> "OE2" Residue "X PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 188": "OE1" <-> "OE2" Residue "X GLU 210": "OE1" <-> "OE2" Residue "X PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 222": "OD1" <-> "OD2" Residue "X PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 251": "OE1" <-> "OE2" Residue "Y PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 18": "OE1" <-> "OE2" Residue "Y PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 56": "OE1" <-> "OE2" Residue "Y PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 105": "OE1" <-> "OE2" Residue "Y PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 140": "OE1" <-> "OE2" Residue "Y PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 188": "OE1" <-> "OE2" Residue "Y GLU 210": "OE1" <-> "OE2" Residue "Y PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 222": "OD1" <-> "OD2" Residue "Y PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 251": "OE1" <-> "OE2" Residue "Z PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 18": "OE1" <-> "OE2" Residue "Z PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 56": "OE1" <-> "OE2" Residue "Z PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 105": "OE1" <-> "OE2" Residue "Z PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 140": "OE1" <-> "OE2" Residue "Z PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 188": "OE1" <-> "OE2" Residue "Z GLU 210": "OE1" <-> "OE2" Residue "Z PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 222": "OD1" <-> "OD2" Residue "Z PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 251": "OE1" <-> "OE2" Residue "0 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 18": "OE1" <-> "OE2" Residue "0 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 56": "OE1" <-> "OE2" Residue "0 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 105": "OE1" <-> "OE2" Residue "0 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 140": "OE1" <-> "OE2" Residue "0 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 188": "OE1" <-> "OE2" Residue "0 GLU 210": "OE1" <-> "OE2" Residue "0 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 222": "OD1" <-> "OD2" Residue "0 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 251": "OE1" <-> "OE2" Residue "1 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 18": "OE1" <-> "OE2" Residue "1 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 56": "OE1" <-> "OE2" Residue "1 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 105": "OE1" <-> "OE2" Residue "1 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 140": "OE1" <-> "OE2" Residue "1 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 188": "OE1" <-> "OE2" Residue "1 GLU 210": "OE1" <-> "OE2" Residue "1 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 222": "OD1" <-> "OD2" Residue "1 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 251": "OE1" <-> "OE2" Residue "2 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 18": "OE1" <-> "OE2" Residue "2 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 56": "OE1" <-> "OE2" Residue "2 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 105": "OE1" <-> "OE2" Residue "2 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 140": "OE1" <-> "OE2" Residue "2 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 188": "OE1" <-> "OE2" Residue "2 GLU 210": "OE1" <-> "OE2" Residue "2 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 222": "OD1" <-> "OD2" Residue "2 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 251": "OE1" <-> "OE2" Residue "3 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 18": "OE1" <-> "OE2" Residue "3 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 56": "OE1" <-> "OE2" Residue "3 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 105": "OE1" <-> "OE2" Residue "3 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 140": "OE1" <-> "OE2" Residue "3 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 188": "OE1" <-> "OE2" Residue "3 GLU 210": "OE1" <-> "OE2" Residue "3 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 222": "OD1" <-> "OD2" Residue "3 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 251": "OE1" <-> "OE2" Residue "4 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 18": "OE1" <-> "OE2" Residue "4 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 56": "OE1" <-> "OE2" Residue "4 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 105": "OE1" <-> "OE2" Residue "4 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 140": "OE1" <-> "OE2" Residue "4 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 188": "OE1" <-> "OE2" Residue "4 GLU 210": "OE1" <-> "OE2" Residue "4 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 222": "OD1" <-> "OD2" Residue "4 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 251": "OE1" <-> "OE2" Residue "5 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 18": "OE1" <-> "OE2" Residue "5 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 56": "OE1" <-> "OE2" Residue "5 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 105": "OE1" <-> "OE2" Residue "5 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 140": "OE1" <-> "OE2" Residue "5 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 188": "OE1" <-> "OE2" Residue "5 GLU 210": "OE1" <-> "OE2" Residue "5 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 222": "OD1" <-> "OD2" Residue "5 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 251": "OE1" <-> "OE2" Residue "6 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 18": "OE1" <-> "OE2" Residue "6 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 56": "OE1" <-> "OE2" Residue "6 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 105": "OE1" <-> "OE2" Residue "6 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 140": "OE1" <-> "OE2" Residue "6 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 188": "OE1" <-> "OE2" Residue "6 GLU 210": "OE1" <-> "OE2" Residue "6 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 222": "OD1" <-> "OD2" Residue "6 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 251": "OE1" <-> "OE2" Residue "7 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 18": "OE1" <-> "OE2" Residue "7 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 56": "OE1" <-> "OE2" Residue "7 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 105": "OE1" <-> "OE2" Residue "7 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 140": "OE1" <-> "OE2" Residue "7 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 188": "OE1" <-> "OE2" Residue "7 GLU 210": "OE1" <-> "OE2" Residue "7 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 222": "OD1" <-> "OD2" Residue "7 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 251": "OE1" <-> "OE2" Residue "8 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 18": "OE1" <-> "OE2" Residue "8 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 56": "OE1" <-> "OE2" Residue "8 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 105": "OE1" <-> "OE2" Residue "8 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 140": "OE1" <-> "OE2" Residue "8 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 188": "OE1" <-> "OE2" Residue "8 GLU 210": "OE1" <-> "OE2" Residue "8 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 222": "OD1" <-> "OD2" Residue "8 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 251": "OE1" <-> "OE2" Residue "9 PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 18": "OE1" <-> "OE2" Residue "9 PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 56": "OE1" <-> "OE2" Residue "9 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 105": "OE1" <-> "OE2" Residue "9 PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 140": "OE1" <-> "OE2" Residue "9 PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 188": "OE1" <-> "OE2" Residue "9 GLU 210": "OE1" <-> "OE2" Residue "9 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 222": "OD1" <-> "OD2" Residue "9 PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 251": "OE1" <-> "OE2" Residue "a PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 18": "OE1" <-> "OE2" Residue "a PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 56": "OE1" <-> "OE2" Residue "a PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 105": "OE1" <-> "OE2" Residue "a PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 140": "OE1" <-> "OE2" Residue "a PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 188": "OE1" <-> "OE2" Residue "a GLU 210": "OE1" <-> "OE2" Residue "a PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 222": "OD1" <-> "OD2" Residue "a PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 251": "OE1" <-> "OE2" Residue "b PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 18": "OE1" <-> "OE2" Residue "b PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 56": "OE1" <-> "OE2" Residue "b PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 105": "OE1" <-> "OE2" Residue "b PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 140": "OE1" <-> "OE2" Residue "b PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 188": "OE1" <-> "OE2" Residue "b GLU 210": "OE1" <-> "OE2" Residue "b PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 222": "OD1" <-> "OD2" Residue "b PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 251": "OE1" <-> "OE2" Residue "c PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 18": "OE1" <-> "OE2" Residue "c PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 56": "OE1" <-> "OE2" Residue "c PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 105": "OE1" <-> "OE2" Residue "c PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 140": "OE1" <-> "OE2" Residue "c PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 188": "OE1" <-> "OE2" Residue "c GLU 210": "OE1" <-> "OE2" Residue "c PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 222": "OD1" <-> "OD2" Residue "c PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 251": "OE1" <-> "OE2" Residue "d PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 18": "OE1" <-> "OE2" Residue "d PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 56": "OE1" <-> "OE2" Residue "d PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 105": "OE1" <-> "OE2" Residue "d PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 140": "OE1" <-> "OE2" Residue "d PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 188": "OE1" <-> "OE2" Residue "d GLU 210": "OE1" <-> "OE2" Residue "d PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 222": "OD1" <-> "OD2" Residue "d PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 251": "OE1" <-> "OE2" Residue "e PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 18": "OE1" <-> "OE2" Residue "e PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 56": "OE1" <-> "OE2" Residue "e PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 105": "OE1" <-> "OE2" Residue "e PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 140": "OE1" <-> "OE2" Residue "e PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 188": "OE1" <-> "OE2" Residue "e GLU 210": "OE1" <-> "OE2" Residue "e PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 222": "OD1" <-> "OD2" Residue "e PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 251": "OE1" <-> "OE2" Residue "f PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 18": "OE1" <-> "OE2" Residue "f PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 56": "OE1" <-> "OE2" Residue "f PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 105": "OE1" <-> "OE2" Residue "f PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 140": "OE1" <-> "OE2" Residue "f PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 188": "OE1" <-> "OE2" Residue "f GLU 210": "OE1" <-> "OE2" Residue "f PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 222": "OD1" <-> "OD2" Residue "f PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 251": "OE1" <-> "OE2" Residue "g PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 18": "OE1" <-> "OE2" Residue "g PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 56": "OE1" <-> "OE2" Residue "g PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 105": "OE1" <-> "OE2" Residue "g PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 140": "OE1" <-> "OE2" Residue "g PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 188": "OE1" <-> "OE2" Residue "g GLU 210": "OE1" <-> "OE2" Residue "g PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 222": "OD1" <-> "OD2" Residue "g PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 251": "OE1" <-> "OE2" Residue "h PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 18": "OE1" <-> "OE2" Residue "h PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 56": "OE1" <-> "OE2" Residue "h PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 105": "OE1" <-> "OE2" Residue "h PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 140": "OE1" <-> "OE2" Residue "h PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 188": "OE1" <-> "OE2" Residue "h GLU 210": "OE1" <-> "OE2" Residue "h PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 222": "OD1" <-> "OD2" Residue "h PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 251": "OE1" <-> "OE2" Residue "i PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 18": "OE1" <-> "OE2" Residue "i PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 56": "OE1" <-> "OE2" Residue "i PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 105": "OE1" <-> "OE2" Residue "i PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 140": "OE1" <-> "OE2" Residue "i PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 188": "OE1" <-> "OE2" Residue "i GLU 210": "OE1" <-> "OE2" Residue "i PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 222": "OD1" <-> "OD2" Residue "i PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 251": "OE1" <-> "OE2" Residue "j PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 18": "OE1" <-> "OE2" Residue "j PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 56": "OE1" <-> "OE2" Residue "j PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 105": "OE1" <-> "OE2" Residue "j PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 140": "OE1" <-> "OE2" Residue "j PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 188": "OE1" <-> "OE2" Residue "j GLU 210": "OE1" <-> "OE2" Residue "j PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 222": "OD1" <-> "OD2" Residue "j PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 251": "OE1" <-> "OE2" Residue "k PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 18": "OE1" <-> "OE2" Residue "k PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 56": "OE1" <-> "OE2" Residue "k PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 105": "OE1" <-> "OE2" Residue "k PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 140": "OE1" <-> "OE2" Residue "k PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 188": "OE1" <-> "OE2" Residue "k GLU 210": "OE1" <-> "OE2" Residue "k PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 222": "OD1" <-> "OD2" Residue "k PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 251": "OE1" <-> "OE2" Residue "l PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 18": "OE1" <-> "OE2" Residue "l PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 56": "OE1" <-> "OE2" Residue "l PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 105": "OE1" <-> "OE2" Residue "l PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 140": "OE1" <-> "OE2" Residue "l PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 188": "OE1" <-> "OE2" Residue "l GLU 210": "OE1" <-> "OE2" Residue "l PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 222": "OD1" <-> "OD2" Residue "l PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 251": "OE1" <-> "OE2" Residue "m PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 18": "OE1" <-> "OE2" Residue "m PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 56": "OE1" <-> "OE2" Residue "m PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 105": "OE1" <-> "OE2" Residue "m PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 140": "OE1" <-> "OE2" Residue "m PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 188": "OE1" <-> "OE2" Residue "m GLU 210": "OE1" <-> "OE2" Residue "m PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 222": "OD1" <-> "OD2" Residue "m PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 251": "OE1" <-> "OE2" Residue "n PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 18": "OE1" <-> "OE2" Residue "n PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 56": "OE1" <-> "OE2" Residue "n PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 105": "OE1" <-> "OE2" Residue "n PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 140": "OE1" <-> "OE2" Residue "n PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 188": "OE1" <-> "OE2" Residue "n GLU 210": "OE1" <-> "OE2" Residue "n PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 222": "OD1" <-> "OD2" Residue "n PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 251": "OE1" <-> "OE2" Residue "o PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 18": "OE1" <-> "OE2" Residue "o PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 56": "OE1" <-> "OE2" Residue "o PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 105": "OE1" <-> "OE2" Residue "o PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 140": "OE1" <-> "OE2" Residue "o PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 188": "OE1" <-> "OE2" Residue "o GLU 210": "OE1" <-> "OE2" Residue "o PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 222": "OD1" <-> "OD2" Residue "o PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 251": "OE1" <-> "OE2" Residue "p PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 18": "OE1" <-> "OE2" Residue "p PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 56": "OE1" <-> "OE2" Residue "p PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 105": "OE1" <-> "OE2" Residue "p PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 140": "OE1" <-> "OE2" Residue "p PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 188": "OE1" <-> "OE2" Residue "p GLU 210": "OE1" <-> "OE2" Residue "p PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 222": "OD1" <-> "OD2" Residue "p PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 251": "OE1" <-> "OE2" Residue "q PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 18": "OE1" <-> "OE2" Residue "q PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 56": "OE1" <-> "OE2" Residue "q PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 105": "OE1" <-> "OE2" Residue "q PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 140": "OE1" <-> "OE2" Residue "q PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 188": "OE1" <-> "OE2" Residue "q GLU 210": "OE1" <-> "OE2" Residue "q PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 222": "OD1" <-> "OD2" Residue "q PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 251": "OE1" <-> "OE2" Residue "r PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 18": "OE1" <-> "OE2" Residue "r PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 56": "OE1" <-> "OE2" Residue "r PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 105": "OE1" <-> "OE2" Residue "r PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 140": "OE1" <-> "OE2" Residue "r PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 188": "OE1" <-> "OE2" Residue "r GLU 210": "OE1" <-> "OE2" Residue "r PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 222": "OD1" <-> "OD2" Residue "r PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 251": "OE1" <-> "OE2" Residue "s PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 18": "OE1" <-> "OE2" Residue "s PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 56": "OE1" <-> "OE2" Residue "s PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 105": "OE1" <-> "OE2" Residue "s PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 140": "OE1" <-> "OE2" Residue "s PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 188": "OE1" <-> "OE2" Residue "s GLU 210": "OE1" <-> "OE2" Residue "s PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 222": "OD1" <-> "OD2" Residue "s PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 251": "OE1" <-> "OE2" Residue "t PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 18": "OE1" <-> "OE2" Residue "t PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 56": "OE1" <-> "OE2" Residue "t PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 105": "OE1" <-> "OE2" Residue "t PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 140": "OE1" <-> "OE2" Residue "t PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 188": "OE1" <-> "OE2" Residue "t GLU 210": "OE1" <-> "OE2" Residue "t PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 222": "OD1" <-> "OD2" Residue "t PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 251": "OE1" <-> "OE2" Residue "u PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 18": "OE1" <-> "OE2" Residue "u PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 56": "OE1" <-> "OE2" Residue "u PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 105": "OE1" <-> "OE2" Residue "u PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 140": "OE1" <-> "OE2" Residue "u PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 188": "OE1" <-> "OE2" Residue "u GLU 210": "OE1" <-> "OE2" Residue "u PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 222": "OD1" <-> "OD2" Residue "u PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 251": "OE1" <-> "OE2" Residue "v PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 18": "OE1" <-> "OE2" Residue "v PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 56": "OE1" <-> "OE2" Residue "v PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 105": "OE1" <-> "OE2" Residue "v PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 140": "OE1" <-> "OE2" Residue "v PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 188": "OE1" <-> "OE2" Residue "v GLU 210": "OE1" <-> "OE2" Residue "v PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 222": "OD1" <-> "OD2" Residue "v PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 251": "OE1" <-> "OE2" Residue "w PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 18": "OE1" <-> "OE2" Residue "w PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 56": "OE1" <-> "OE2" Residue "w PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 105": "OE1" <-> "OE2" Residue "w PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 140": "OE1" <-> "OE2" Residue "w PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 188": "OE1" <-> "OE2" Residue "w GLU 210": "OE1" <-> "OE2" Residue "w PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 222": "OD1" <-> "OD2" Residue "w PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 251": "OE1" <-> "OE2" Residue "x PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 18": "OE1" <-> "OE2" Residue "x PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 56": "OE1" <-> "OE2" Residue "x PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 105": "OE1" <-> "OE2" Residue "x PHE 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 140": "OE1" <-> "OE2" Residue "x PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 188": "OE1" <-> "OE2" Residue "x GLU 210": "OE1" <-> "OE2" Residue "x PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 222": "OD1" <-> "OD2" Residue "x PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 251": "OE1" <-> "OE2" Time to flip residues: 0.38s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 126840 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE A 258 " pdbres="RBF A 301 " Chain: "B" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE B 258 " pdbres="RBF B 301 " Chain: "C" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE C 258 " pdbres="RBF C 301 " Chain: "D" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE D 258 " pdbres="RBF D 301 " Chain: "E" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE E 258 " pdbres="RBF E 301 " Chain: "F" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE F 258 " pdbres="RBF F 301 " Chain: "G" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE G 258 " pdbres="RBF G 301 " Chain: "H" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE H 258 " pdbres="RBF H 301 " Chain: "I" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE I 258 " pdbres="RBF I 301 " Chain: "J" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE J 258 " pdbres="RBF J 301 " Chain: "K" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE K 258 " pdbres="RBF K 301 " Chain: "L" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE L 258 " pdbres="RBF L 301 " Chain: "M" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE M 258 " pdbres="RBF M 301 " Chain: "N" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE N 258 " pdbres="RBF N 301 " Chain: "O" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE O 258 " pdbres="RBF O 301 " Chain: "P" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE P 258 " pdbres="RBF P 301 " Chain: "Q" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE Q 258 " pdbres="RBF Q 301 " Chain: "R" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE R 258 " pdbres="RBF R 301 " Chain: "S" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE S 258 " pdbres="RBF S 301 " Chain: "T" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE T 258 " pdbres="RBF T 301 " Chain: "U" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE U 258 " pdbres="RBF U 301 " Chain: "V" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE V 258 " pdbres="RBF V 301 " Chain: "W" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE W 258 " pdbres="RBF W 301 " Chain: "X" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE X 258 " pdbres="RBF X 301 " Chain: "Y" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE Y 258 " pdbres="RBF Y 301 " Chain: "Z" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE Z 258 " pdbres="RBF Z 301 " Chain: "0" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 0 258 " pdbres="RBF 0 301 " Chain: "1" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 1 258 " pdbres="RBF 1 301 " Chain: "2" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 2 258 " pdbres="RBF 2 301 " Chain: "3" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 3 258 " pdbres="RBF 3 301 " Chain: "4" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 4 258 " pdbres="RBF 4 301 " Chain: "5" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 5 258 " pdbres="RBF 5 301 " Chain: "6" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 6 258 " pdbres="RBF 6 301 " Chain: "7" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 7 258 " pdbres="RBF 7 301 " Chain: "8" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 8 258 " pdbres="RBF 8 301 " Chain: "9" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE 9 258 " pdbres="RBF 9 301 " Chain: "a" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE a 258 " pdbres="RBF a 301 " Chain: "b" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE b 258 " pdbres="RBF b 301 " Chain: "c" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE c 258 " pdbres="RBF c 301 " Chain: "d" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE d 258 " pdbres="RBF d 301 " Chain: "e" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE e 258 " pdbres="RBF e 301 " Chain: "f" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE f 258 " pdbres="RBF f 301 " Chain: "g" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE g 258 " pdbres="RBF g 301 " Chain: "h" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE h 258 " pdbres="RBF h 301 " Chain: "i" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE i 258 " pdbres="RBF i 301 " Chain: "j" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE j 258 " pdbres="RBF j 301 " Chain: "k" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE k 258 " pdbres="RBF k 301 " Chain: "l" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE l 258 " pdbres="RBF l 301 " Chain: "m" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE m 258 " pdbres="RBF m 301 " Chain: "n" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE n 258 " pdbres="RBF n 301 " Chain: "o" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE o 258 " pdbres="RBF o 301 " Chain: "p" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE p 258 " pdbres="RBF p 301 " Chain: "q" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE q 258 " pdbres="RBF q 301 " Chain: "r" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE r 258 " pdbres="RBF r 301 " Chain: "s" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE s 258 " pdbres="RBF s 301 " Chain: "t" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE t 258 " pdbres="RBF t 301 " Chain: "u" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE u 258 " pdbres="RBF u 301 " Chain: "v" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE v 258 " pdbres="RBF v 301 " Chain: "w" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE w 258 " pdbres="RBF w 301 " Chain: "x" Number of atoms: 2114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 259, 2114 Unusual residues: {'RBF': 1} Classifications: {'peptide': 258, 'undetermined': 1} Link IDs: {'PTRANS': 9, 'TRANS': 248, None: 1} Not linked: pdbres="PHE x 258 " pdbres="RBF x 301 " Time building chain proxies: 44.12, per 1000 atoms: 0.35 Number of scatterers: 126840 At special positions: 0 Unit cell: (251.43, 251.43, 251.43, 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 240 16.00 O 24120 8.00 N 21180 7.00 C 81300 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: 31.99 Conformation dependent library (CDL) restraints added in 16.5 seconds 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 28560 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 480 helices and 300 sheets defined 39.9% alpha, 29.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 27.48 Creating SS restraints... Processing helix chain 'A' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR A 29 " --> pdb=" O GLU A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE A 36 " --> pdb=" O TYR A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU A 92 " --> pdb=" O GLU A 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 121 Processing helix chain 'A' and resid 144 through 163 Processing helix chain 'A' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN A 179 " --> pdb=" O ASP A 175 " (cutoff:3.500A) Processing helix chain 'A' and resid 183 through 192 Processing helix chain 'A' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU A 253 " --> pdb=" O ASN A 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE A 254 " --> pdb=" O PRO A 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 249 through 254' Processing helix chain 'B' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR B 29 " --> pdb=" O GLU B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE B 36 " --> pdb=" O TYR B 32 " (cutoff:3.500A) Processing helix chain 'B' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU B 92 " --> pdb=" O GLU B 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU B 93 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 121 Processing helix chain 'B' and resid 144 through 163 Processing helix chain 'B' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN B 179 " --> pdb=" O ASP B 175 " (cutoff:3.500A) Processing helix chain 'B' and resid 183 through 192 Processing helix chain 'B' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU B 253 " --> pdb=" O ASN B 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE B 254 " --> pdb=" O PRO B 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 249 through 254' Processing helix chain 'C' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR C 29 " --> pdb=" O GLU C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE C 36 " --> pdb=" O TYR C 32 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU C 92 " --> pdb=" O GLU C 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU C 93 " --> pdb=" O LEU C 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 121 Processing helix chain 'C' and resid 144 through 163 Processing helix chain 'C' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN C 179 " --> pdb=" O ASP C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 192 Processing helix chain 'C' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU C 253 " --> pdb=" O ASN C 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE C 254 " --> pdb=" O PRO C 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 249 through 254' Processing helix chain 'D' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR D 29 " --> pdb=" O GLU D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE D 36 " --> pdb=" O TYR D 32 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU D 92 " --> pdb=" O GLU D 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU D 93 " --> pdb=" O LEU D 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 121 Processing helix chain 'D' and resid 144 through 163 Processing helix chain 'D' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN D 179 " --> pdb=" O ASP D 175 " (cutoff:3.500A) Processing helix chain 'D' and resid 183 through 192 Processing helix chain 'D' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU D 253 " --> pdb=" O ASN D 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE D 254 " --> pdb=" O PRO D 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 249 through 254' Processing helix chain 'E' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR E 29 " --> pdb=" O GLU E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE E 36 " --> pdb=" O TYR E 32 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU E 92 " --> pdb=" O GLU E 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU E 93 " --> pdb=" O LEU E 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 121 Processing helix chain 'E' and resid 144 through 163 Processing helix chain 'E' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN E 179 " --> pdb=" O ASP E 175 " (cutoff:3.500A) Processing helix chain 'E' and resid 183 through 192 Processing helix chain 'E' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU E 253 " --> pdb=" O ASN E 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE E 254 " --> pdb=" O PRO E 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 249 through 254' Processing helix chain 'F' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR F 29 " --> pdb=" O GLU F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE F 36 " --> pdb=" O TYR F 32 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU F 92 " --> pdb=" O GLU F 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU F 93 " --> pdb=" O LEU F 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 121 Processing helix chain 'F' and resid 144 through 163 Processing helix chain 'F' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN F 179 " --> pdb=" O ASP F 175 " (cutoff:3.500A) Processing helix chain 'F' and resid 183 through 192 Processing helix chain 'F' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU F 253 " --> pdb=" O ASN F 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE F 254 " --> pdb=" O PRO F 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 249 through 254' Processing helix chain 'G' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR G 29 " --> pdb=" O GLU G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE G 36 " --> pdb=" O TYR G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU G 92 " --> pdb=" O GLU G 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU G 93 " --> pdb=" O LEU G 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 121 Processing helix chain 'G' and resid 144 through 163 Processing helix chain 'G' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN G 179 " --> pdb=" O ASP G 175 " (cutoff:3.500A) Processing helix chain 'G' and resid 183 through 192 Processing helix chain 'G' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU G 253 " --> pdb=" O ASN G 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE G 254 " --> pdb=" O PRO G 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 249 through 254' Processing helix chain 'H' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR H 29 " --> pdb=" O GLU H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE H 36 " --> pdb=" O TYR H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU H 92 " --> pdb=" O GLU H 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU H 93 " --> pdb=" O LEU H 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 121 Processing helix chain 'H' and resid 144 through 163 Processing helix chain 'H' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN H 179 " --> pdb=" O ASP H 175 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 192 Processing helix chain 'H' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU H 253 " --> pdb=" O ASN H 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE H 254 " --> pdb=" O PRO H 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 249 through 254' Processing helix chain 'I' and resid 12 through 31 removed outlier: 3.718A pdb=" N THR I 29 " --> pdb=" O GLU I 25 " (cutoff:3.500A) Processing helix chain 'I' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE I 36 " --> pdb=" O TYR I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU I 92 " --> pdb=" O GLU I 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU I 93 " --> pdb=" O LEU I 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 121 Processing helix chain 'I' and resid 144 through 163 Processing helix chain 'I' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN I 179 " --> pdb=" O ASP I 175 " (cutoff:3.500A) Processing helix chain 'I' and resid 183 through 192 Processing helix chain 'I' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU I 253 " --> pdb=" O ASN I 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE I 254 " --> pdb=" O PRO I 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 249 through 254' Processing helix chain 'J' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR J 29 " --> pdb=" O GLU J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE J 36 " --> pdb=" O TYR J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU J 92 " --> pdb=" O GLU J 88 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLU J 93 " --> pdb=" O LEU J 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 121 Processing helix chain 'J' and resid 144 through 163 Processing helix chain 'J' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN J 179 " --> pdb=" O ASP J 175 " (cutoff:3.500A) Processing helix chain 'J' and resid 183 through 192 Processing helix chain 'J' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU J 253 " --> pdb=" O ASN J 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE J 254 " --> pdb=" O PRO J 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 249 through 254' Processing helix chain 'K' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR K 29 " --> pdb=" O GLU K 25 " (cutoff:3.500A) Processing helix chain 'K' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE K 36 " --> pdb=" O TYR K 32 " (cutoff:3.500A) Processing helix chain 'K' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU K 92 " --> pdb=" O GLU K 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU K 93 " --> pdb=" O LEU K 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 121 Processing helix chain 'K' and resid 144 through 163 Processing helix chain 'K' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN K 179 " --> pdb=" O ASP K 175 " (cutoff:3.500A) Processing helix chain 'K' and resid 183 through 192 Processing helix chain 'K' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU K 253 " --> pdb=" O ASN K 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE K 254 " --> pdb=" O PRO K 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 249 through 254' Processing helix chain 'L' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR L 29 " --> pdb=" O GLU L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE L 36 " --> pdb=" O TYR L 32 " (cutoff:3.500A) Processing helix chain 'L' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU L 92 " --> pdb=" O GLU L 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU L 93 " --> pdb=" O LEU L 89 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 121 Processing helix chain 'L' and resid 144 through 163 Processing helix chain 'L' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN L 179 " --> pdb=" O ASP L 175 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 192 Processing helix chain 'L' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU L 253 " --> pdb=" O ASN L 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE L 254 " --> pdb=" O PRO L 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 249 through 254' Processing helix chain 'M' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR M 29 " --> pdb=" O GLU M 25 " (cutoff:3.500A) Processing helix chain 'M' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE M 36 " --> pdb=" O TYR M 32 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU M 92 " --> pdb=" O GLU M 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU M 93 " --> pdb=" O LEU M 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 121 Processing helix chain 'M' and resid 144 through 163 Processing helix chain 'M' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN M 179 " --> pdb=" O ASP M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 183 through 192 Processing helix chain 'M' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU M 253 " --> pdb=" O ASN M 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE M 254 " --> pdb=" O PRO M 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 249 through 254' Processing helix chain 'N' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR N 29 " --> pdb=" O GLU N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE N 36 " --> pdb=" O TYR N 32 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU N 92 " --> pdb=" O GLU N 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU N 93 " --> pdb=" O LEU N 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 121 Processing helix chain 'N' and resid 144 through 163 Processing helix chain 'N' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN N 179 " --> pdb=" O ASP N 175 " (cutoff:3.500A) Processing helix chain 'N' and resid 183 through 192 Processing helix chain 'N' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU N 253 " --> pdb=" O ASN N 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE N 254 " --> pdb=" O PRO N 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 249 through 254' Processing helix chain 'O' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR O 29 " --> pdb=" O GLU O 25 " (cutoff:3.500A) Processing helix chain 'O' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE O 36 " --> pdb=" O TYR O 32 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU O 92 " --> pdb=" O GLU O 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU O 93 " --> pdb=" O LEU O 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 121 Processing helix chain 'O' and resid 144 through 163 Processing helix chain 'O' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN O 179 " --> pdb=" O ASP O 175 " (cutoff:3.500A) Processing helix chain 'O' and resid 183 through 192 Processing helix chain 'O' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU O 253 " --> pdb=" O ASN O 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE O 254 " --> pdb=" O PRO O 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 249 through 254' Processing helix chain 'P' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR P 29 " --> pdb=" O GLU P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE P 36 " --> pdb=" O TYR P 32 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU P 92 " --> pdb=" O GLU P 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU P 93 " --> pdb=" O LEU P 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 121 Processing helix chain 'P' and resid 144 through 163 Processing helix chain 'P' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN P 179 " --> pdb=" O ASP P 175 " (cutoff:3.500A) Processing helix chain 'P' and resid 183 through 192 Processing helix chain 'P' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU P 253 " --> pdb=" O ASN P 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE P 254 " --> pdb=" O PRO P 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 249 through 254' Processing helix chain 'Q' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR Q 29 " --> pdb=" O GLU Q 25 " (cutoff:3.500A) Processing helix chain 'Q' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE Q 36 " --> pdb=" O TYR Q 32 " (cutoff:3.500A) Processing helix chain 'Q' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU Q 92 " --> pdb=" O GLU Q 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU Q 93 " --> pdb=" O LEU Q 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 121 Processing helix chain 'Q' and resid 144 through 163 Processing helix chain 'Q' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN Q 179 " --> pdb=" O ASP Q 175 " (cutoff:3.500A) Processing helix chain 'Q' and resid 183 through 192 Processing helix chain 'Q' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU Q 253 " --> pdb=" O ASN Q 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE Q 254 " --> pdb=" O PRO Q 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 249 through 254' Processing helix chain 'R' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR R 29 " --> pdb=" O GLU R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE R 36 " --> pdb=" O TYR R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU R 92 " --> pdb=" O GLU R 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU R 93 " --> pdb=" O LEU R 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 121 Processing helix chain 'R' and resid 144 through 163 Processing helix chain 'R' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN R 179 " --> pdb=" O ASP R 175 " (cutoff:3.500A) Processing helix chain 'R' and resid 183 through 192 Processing helix chain 'R' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU R 253 " --> pdb=" O ASN R 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE R 254 " --> pdb=" O PRO R 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 249 through 254' Processing helix chain 'S' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR S 29 " --> pdb=" O GLU S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE S 36 " --> pdb=" O TYR S 32 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU S 92 " --> pdb=" O GLU S 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU S 93 " --> pdb=" O LEU S 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 121 Processing helix chain 'S' and resid 144 through 163 Processing helix chain 'S' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN S 179 " --> pdb=" O ASP S 175 " (cutoff:3.500A) Processing helix chain 'S' and resid 183 through 192 Processing helix chain 'S' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU S 253 " --> pdb=" O ASN S 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE S 254 " --> pdb=" O PRO S 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 249 through 254' Processing helix chain 'T' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR T 29 " --> pdb=" O GLU T 25 " (cutoff:3.500A) Processing helix chain 'T' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE T 36 " --> pdb=" O TYR T 32 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU T 92 " --> pdb=" O GLU T 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU T 93 " --> pdb=" O LEU T 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 121 Processing helix chain 'T' and resid 144 through 163 Processing helix chain 'T' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN T 179 " --> pdb=" O ASP T 175 " (cutoff:3.500A) Processing helix chain 'T' and resid 183 through 192 Processing helix chain 'T' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU T 253 " --> pdb=" O ASN T 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE T 254 " --> pdb=" O PRO T 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 249 through 254' Processing helix chain 'U' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR U 29 " --> pdb=" O GLU U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE U 36 " --> pdb=" O TYR U 32 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU U 92 " --> pdb=" O GLU U 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU U 93 " --> pdb=" O LEU U 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 121 Processing helix chain 'U' and resid 144 through 163 Processing helix chain 'U' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN U 179 " --> pdb=" O ASP U 175 " (cutoff:3.500A) Processing helix chain 'U' and resid 183 through 192 Processing helix chain 'U' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU U 253 " --> pdb=" O ASN U 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE U 254 " --> pdb=" O PRO U 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 249 through 254' Processing helix chain 'V' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR V 29 " --> pdb=" O GLU V 25 " (cutoff:3.500A) Processing helix chain 'V' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE V 36 " --> pdb=" O TYR V 32 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU V 92 " --> pdb=" O GLU V 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU V 93 " --> pdb=" O LEU V 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 121 Processing helix chain 'V' and resid 144 through 163 Processing helix chain 'V' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN V 179 " --> pdb=" O ASP V 175 " (cutoff:3.500A) Processing helix chain 'V' and resid 183 through 192 Processing helix chain 'V' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU V 253 " --> pdb=" O ASN V 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE V 254 " --> pdb=" O PRO V 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 249 through 254' Processing helix chain 'W' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR W 29 " --> pdb=" O GLU W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE W 36 " --> pdb=" O TYR W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU W 92 " --> pdb=" O GLU W 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU W 93 " --> pdb=" O LEU W 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 121 Processing helix chain 'W' and resid 144 through 163 Processing helix chain 'W' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN W 179 " --> pdb=" O ASP W 175 " (cutoff:3.500A) Processing helix chain 'W' and resid 183 through 192 Processing helix chain 'W' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU W 253 " --> pdb=" O ASN W 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE W 254 " --> pdb=" O PRO W 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 249 through 254' Processing helix chain 'X' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR X 29 " --> pdb=" O GLU X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE X 36 " --> pdb=" O TYR X 32 " (cutoff:3.500A) Processing helix chain 'X' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU X 92 " --> pdb=" O GLU X 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU X 93 " --> pdb=" O LEU X 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 121 Processing helix chain 'X' and resid 144 through 163 Processing helix chain 'X' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN X 179 " --> pdb=" O ASP X 175 " (cutoff:3.500A) Processing helix chain 'X' and resid 183 through 192 Processing helix chain 'X' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU X 253 " --> pdb=" O ASN X 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE X 254 " --> pdb=" O PRO X 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 249 through 254' Processing helix chain 'Y' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR Y 29 " --> pdb=" O GLU Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE Y 36 " --> pdb=" O TYR Y 32 " (cutoff:3.500A) Processing helix chain 'Y' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU Y 92 " --> pdb=" O GLU Y 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU Y 93 " --> pdb=" O LEU Y 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 121 Processing helix chain 'Y' and resid 144 through 163 Processing helix chain 'Y' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN Y 179 " --> pdb=" O ASP Y 175 " (cutoff:3.500A) Processing helix chain 'Y' and resid 183 through 192 Processing helix chain 'Y' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU Y 253 " --> pdb=" O ASN Y 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE Y 254 " --> pdb=" O PRO Y 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 249 through 254' Processing helix chain 'Z' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR Z 29 " --> pdb=" O GLU Z 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE Z 36 " --> pdb=" O TYR Z 32 " (cutoff:3.500A) Processing helix chain 'Z' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU Z 92 " --> pdb=" O GLU Z 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU Z 93 " --> pdb=" O LEU Z 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 121 Processing helix chain 'Z' and resid 144 through 163 Processing helix chain 'Z' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN Z 179 " --> pdb=" O ASP Z 175 " (cutoff:3.500A) Processing helix chain 'Z' and resid 183 through 192 Processing helix chain 'Z' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU Z 253 " --> pdb=" O ASN Z 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE Z 254 " --> pdb=" O PRO Z 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 249 through 254' Processing helix chain '0' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 0 29 " --> pdb=" O GLU 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE 0 36 " --> pdb=" O TYR 0 32 " (cutoff:3.500A) Processing helix chain '0' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU 0 92 " --> pdb=" O GLU 0 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 0 93 " --> pdb=" O LEU 0 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) Processing helix chain '0' and resid 101 through 121 Processing helix chain '0' and resid 144 through 163 Processing helix chain '0' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 0 179 " --> pdb=" O ASP 0 175 " (cutoff:3.500A) Processing helix chain '0' and resid 183 through 192 Processing helix chain '0' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU 0 253 " --> pdb=" O ASN 0 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE 0 254 " --> pdb=" O PRO 0 250 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 249 through 254' Processing helix chain '1' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 1 29 " --> pdb=" O GLU 1 25 " (cutoff:3.500A) Processing helix chain '1' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE 1 36 " --> pdb=" O TYR 1 32 " (cutoff:3.500A) Processing helix chain '1' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 1 92 " --> pdb=" O GLU 1 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 1 93 " --> pdb=" O LEU 1 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 1 94 " --> pdb=" O ASP 1 90 " (cutoff:3.500A) Processing helix chain '1' and resid 101 through 121 Processing helix chain '1' and resid 144 through 163 Processing helix chain '1' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 1 179 " --> pdb=" O ASP 1 175 " (cutoff:3.500A) Processing helix chain '1' and resid 183 through 192 Processing helix chain '1' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 1 253 " --> pdb=" O ASN 1 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 1 254 " --> pdb=" O PRO 1 250 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 249 through 254' Processing helix chain '2' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 2 29 " --> pdb=" O GLU 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE 2 36 " --> pdb=" O TYR 2 32 " (cutoff:3.500A) Processing helix chain '2' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 2 92 " --> pdb=" O GLU 2 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 2 93 " --> pdb=" O LEU 2 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) Processing helix chain '2' and resid 101 through 121 Processing helix chain '2' and resid 144 through 163 Processing helix chain '2' and resid 173 through 181 removed outlier: 3.710A pdb=" N ASN 2 179 " --> pdb=" O ASP 2 175 " (cutoff:3.500A) Processing helix chain '2' and resid 183 through 192 Processing helix chain '2' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 2 253 " --> pdb=" O ASN 2 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 2 254 " --> pdb=" O PRO 2 250 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 249 through 254' Processing helix chain '3' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 3 29 " --> pdb=" O GLU 3 25 " (cutoff:3.500A) Processing helix chain '3' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE 3 36 " --> pdb=" O TYR 3 32 " (cutoff:3.500A) Processing helix chain '3' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU 3 92 " --> pdb=" O GLU 3 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 3 93 " --> pdb=" O LEU 3 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG 3 94 " --> pdb=" O ASP 3 90 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 121 Processing helix chain '3' and resid 144 through 163 Processing helix chain '3' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 3 179 " --> pdb=" O ASP 3 175 " (cutoff:3.500A) Processing helix chain '3' and resid 183 through 192 Processing helix chain '3' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 3 253 " --> pdb=" O ASN 3 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 3 254 " --> pdb=" O PRO 3 250 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 249 through 254' Processing helix chain '4' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR 4 29 " --> pdb=" O GLU 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE 4 36 " --> pdb=" O TYR 4 32 " (cutoff:3.500A) Processing helix chain '4' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 4 92 " --> pdb=" O GLU 4 88 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLU 4 93 " --> pdb=" O LEU 4 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG 4 94 " --> pdb=" O ASP 4 90 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 121 Processing helix chain '4' and resid 144 through 163 Processing helix chain '4' and resid 173 through 181 removed outlier: 3.710A pdb=" N ASN 4 179 " --> pdb=" O ASP 4 175 " (cutoff:3.500A) Processing helix chain '4' and resid 183 through 192 Processing helix chain '4' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 4 253 " --> pdb=" O ASN 4 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 4 254 " --> pdb=" O PRO 4 250 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 249 through 254' Processing helix chain '5' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 5 29 " --> pdb=" O GLU 5 25 " (cutoff:3.500A) Processing helix chain '5' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE 5 36 " --> pdb=" O TYR 5 32 " (cutoff:3.500A) Processing helix chain '5' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 5 92 " --> pdb=" O GLU 5 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 5 93 " --> pdb=" O LEU 5 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 121 Processing helix chain '5' and resid 144 through 163 Processing helix chain '5' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 5 179 " --> pdb=" O ASP 5 175 " (cutoff:3.500A) Processing helix chain '5' and resid 183 through 192 Processing helix chain '5' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 5 253 " --> pdb=" O ASN 5 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 5 254 " --> pdb=" O PRO 5 250 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 249 through 254' Processing helix chain '6' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 6 29 " --> pdb=" O GLU 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE 6 36 " --> pdb=" O TYR 6 32 " (cutoff:3.500A) Processing helix chain '6' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 6 92 " --> pdb=" O GLU 6 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 6 93 " --> pdb=" O LEU 6 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 6 94 " --> pdb=" O ASP 6 90 " (cutoff:3.500A) Processing helix chain '6' and resid 101 through 121 Processing helix chain '6' and resid 144 through 163 Processing helix chain '6' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 6 179 " --> pdb=" O ASP 6 175 " (cutoff:3.500A) Processing helix chain '6' and resid 183 through 192 Processing helix chain '6' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 6 253 " --> pdb=" O ASN 6 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 6 254 " --> pdb=" O PRO 6 250 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 249 through 254' Processing helix chain '7' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 7 29 " --> pdb=" O GLU 7 25 " (cutoff:3.500A) Processing helix chain '7' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE 7 36 " --> pdb=" O TYR 7 32 " (cutoff:3.500A) Processing helix chain '7' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 7 92 " --> pdb=" O GLU 7 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 7 93 " --> pdb=" O LEU 7 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 7 94 " --> pdb=" O ASP 7 90 " (cutoff:3.500A) Processing helix chain '7' and resid 101 through 121 Processing helix chain '7' and resid 144 through 163 Processing helix chain '7' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 7 179 " --> pdb=" O ASP 7 175 " (cutoff:3.500A) Processing helix chain '7' and resid 183 through 192 Processing helix chain '7' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 7 253 " --> pdb=" O ASN 7 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 7 254 " --> pdb=" O PRO 7 250 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 249 through 254' Processing helix chain '8' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR 8 29 " --> pdb=" O GLU 8 25 " (cutoff:3.500A) Processing helix chain '8' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE 8 36 " --> pdb=" O TYR 8 32 " (cutoff:3.500A) Processing helix chain '8' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU 8 92 " --> pdb=" O GLU 8 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 8 93 " --> pdb=" O LEU 8 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 8 94 " --> pdb=" O ASP 8 90 " (cutoff:3.500A) Processing helix chain '8' and resid 101 through 121 Processing helix chain '8' and resid 144 through 163 Processing helix chain '8' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN 8 179 " --> pdb=" O ASP 8 175 " (cutoff:3.500A) Processing helix chain '8' and resid 183 through 192 Processing helix chain '8' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 8 253 " --> pdb=" O ASN 8 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 8 254 " --> pdb=" O PRO 8 250 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 249 through 254' Processing helix chain '9' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR 9 29 " --> pdb=" O GLU 9 25 " (cutoff:3.500A) Processing helix chain '9' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE 9 36 " --> pdb=" O TYR 9 32 " (cutoff:3.500A) Processing helix chain '9' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU 9 92 " --> pdb=" O GLU 9 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU 9 93 " --> pdb=" O LEU 9 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG 9 94 " --> pdb=" O ASP 9 90 " (cutoff:3.500A) Processing helix chain '9' and resid 101 through 121 Processing helix chain '9' and resid 144 through 163 Processing helix chain '9' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN 9 179 " --> pdb=" O ASP 9 175 " (cutoff:3.500A) Processing helix chain '9' and resid 183 through 192 Processing helix chain '9' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU 9 253 " --> pdb=" O ASN 9 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE 9 254 " --> pdb=" O PRO 9 250 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 249 through 254' Processing helix chain 'a' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR a 29 " --> pdb=" O GLU a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE a 36 " --> pdb=" O TYR a 32 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU a 92 " --> pdb=" O GLU a 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU a 93 " --> pdb=" O LEU a 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG a 94 " --> pdb=" O ASP a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 101 through 121 Processing helix chain 'a' and resid 144 through 163 Processing helix chain 'a' and resid 173 through 181 removed outlier: 3.710A pdb=" N ASN a 179 " --> pdb=" O ASP a 175 " (cutoff:3.500A) Processing helix chain 'a' and resid 183 through 192 Processing helix chain 'a' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU a 253 " --> pdb=" O ASN a 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE a 254 " --> pdb=" O PRO a 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 249 through 254' Processing helix chain 'b' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR b 29 " --> pdb=" O GLU b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE b 36 " --> pdb=" O TYR b 32 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU b 92 " --> pdb=" O GLU b 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU b 93 " --> pdb=" O LEU b 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 101 through 121 Processing helix chain 'b' and resid 144 through 163 Processing helix chain 'b' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN b 179 " --> pdb=" O ASP b 175 " (cutoff:3.500A) Processing helix chain 'b' and resid 183 through 192 Processing helix chain 'b' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU b 253 " --> pdb=" O ASN b 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE b 254 " --> pdb=" O PRO b 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 249 through 254' Processing helix chain 'c' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR c 29 " --> pdb=" O GLU c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE c 36 " --> pdb=" O TYR c 32 " (cutoff:3.500A) Processing helix chain 'c' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU c 92 " --> pdb=" O GLU c 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU c 93 " --> pdb=" O LEU c 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG c 94 " --> pdb=" O ASP c 90 " (cutoff:3.500A) Processing helix chain 'c' and resid 101 through 121 Processing helix chain 'c' and resid 144 through 163 Processing helix chain 'c' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN c 179 " --> pdb=" O ASP c 175 " (cutoff:3.500A) Processing helix chain 'c' and resid 183 through 192 Processing helix chain 'c' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU c 253 " --> pdb=" O ASN c 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE c 254 " --> pdb=" O PRO c 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 249 through 254' Processing helix chain 'd' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR d 29 " --> pdb=" O GLU d 25 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE d 36 " --> pdb=" O TYR d 32 " (cutoff:3.500A) Processing helix chain 'd' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU d 92 " --> pdb=" O GLU d 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU d 93 " --> pdb=" O LEU d 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG d 94 " --> pdb=" O ASP d 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 101 through 121 Processing helix chain 'd' and resid 144 through 163 Processing helix chain 'd' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN d 179 " --> pdb=" O ASP d 175 " (cutoff:3.500A) Processing helix chain 'd' and resid 183 through 192 Processing helix chain 'd' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU d 253 " --> pdb=" O ASN d 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE d 254 " --> pdb=" O PRO d 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 249 through 254' Processing helix chain 'e' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR e 29 " --> pdb=" O GLU e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE e 36 " --> pdb=" O TYR e 32 " (cutoff:3.500A) Processing helix chain 'e' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU e 92 " --> pdb=" O GLU e 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU e 93 " --> pdb=" O LEU e 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 121 Processing helix chain 'e' and resid 144 through 163 Processing helix chain 'e' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN e 179 " --> pdb=" O ASP e 175 " (cutoff:3.500A) Processing helix chain 'e' and resid 183 through 192 Processing helix chain 'e' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU e 253 " --> pdb=" O ASN e 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE e 254 " --> pdb=" O PRO e 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 249 through 254' Processing helix chain 'f' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR f 29 " --> pdb=" O GLU f 25 " (cutoff:3.500A) Processing helix chain 'f' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE f 36 " --> pdb=" O TYR f 32 " (cutoff:3.500A) Processing helix chain 'f' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU f 92 " --> pdb=" O GLU f 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU f 93 " --> pdb=" O LEU f 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG f 94 " --> pdb=" O ASP f 90 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 121 Processing helix chain 'f' and resid 144 through 163 Processing helix chain 'f' and resid 173 through 181 removed outlier: 3.712A pdb=" N ASN f 179 " --> pdb=" O ASP f 175 " (cutoff:3.500A) Processing helix chain 'f' and resid 183 through 192 Processing helix chain 'f' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU f 253 " --> pdb=" O ASN f 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE f 254 " --> pdb=" O PRO f 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 249 through 254' Processing helix chain 'g' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR g 29 " --> pdb=" O GLU g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE g 36 " --> pdb=" O TYR g 32 " (cutoff:3.500A) Processing helix chain 'g' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU g 92 " --> pdb=" O GLU g 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU g 93 " --> pdb=" O LEU g 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 121 Processing helix chain 'g' and resid 144 through 163 Processing helix chain 'g' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN g 179 " --> pdb=" O ASP g 175 " (cutoff:3.500A) Processing helix chain 'g' and resid 183 through 192 Processing helix chain 'g' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU g 253 " --> pdb=" O ASN g 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE g 254 " --> pdb=" O PRO g 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 249 through 254' Processing helix chain 'h' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR h 29 " --> pdb=" O GLU h 25 " (cutoff:3.500A) Processing helix chain 'h' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE h 36 " --> pdb=" O TYR h 32 " (cutoff:3.500A) Processing helix chain 'h' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU h 92 " --> pdb=" O GLU h 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU h 93 " --> pdb=" O LEU h 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG h 94 " --> pdb=" O ASP h 90 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 121 Processing helix chain 'h' and resid 144 through 163 Processing helix chain 'h' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN h 179 " --> pdb=" O ASP h 175 " (cutoff:3.500A) Processing helix chain 'h' and resid 183 through 192 Processing helix chain 'h' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU h 253 " --> pdb=" O ASN h 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE h 254 " --> pdb=" O PRO h 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 249 through 254' Processing helix chain 'i' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR i 29 " --> pdb=" O GLU i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE i 36 " --> pdb=" O TYR i 32 " (cutoff:3.500A) Processing helix chain 'i' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU i 92 " --> pdb=" O GLU i 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU i 93 " --> pdb=" O LEU i 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 121 Processing helix chain 'i' and resid 144 through 163 Processing helix chain 'i' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN i 179 " --> pdb=" O ASP i 175 " (cutoff:3.500A) Processing helix chain 'i' and resid 183 through 192 Processing helix chain 'i' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU i 253 " --> pdb=" O ASN i 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE i 254 " --> pdb=" O PRO i 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 249 through 254' Processing helix chain 'j' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR j 29 " --> pdb=" O GLU j 25 " (cutoff:3.500A) Processing helix chain 'j' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE j 36 " --> pdb=" O TYR j 32 " (cutoff:3.500A) Processing helix chain 'j' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU j 92 " --> pdb=" O GLU j 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU j 93 " --> pdb=" O LEU j 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG j 94 " --> pdb=" O ASP j 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 101 through 121 Processing helix chain 'j' and resid 144 through 163 Processing helix chain 'j' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN j 179 " --> pdb=" O ASP j 175 " (cutoff:3.500A) Processing helix chain 'j' and resid 183 through 192 Processing helix chain 'j' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU j 253 " --> pdb=" O ASN j 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE j 254 " --> pdb=" O PRO j 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 249 through 254' Processing helix chain 'k' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR k 29 " --> pdb=" O GLU k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE k 36 " --> pdb=" O TYR k 32 " (cutoff:3.500A) Processing helix chain 'k' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU k 92 " --> pdb=" O GLU k 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU k 93 " --> pdb=" O LEU k 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) Processing helix chain 'k' and resid 101 through 121 Processing helix chain 'k' and resid 144 through 163 Processing helix chain 'k' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN k 179 " --> pdb=" O ASP k 175 " (cutoff:3.500A) Processing helix chain 'k' and resid 183 through 192 Processing helix chain 'k' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU k 253 " --> pdb=" O ASN k 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE k 254 " --> pdb=" O PRO k 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 249 through 254' Processing helix chain 'l' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR l 29 " --> pdb=" O GLU l 25 " (cutoff:3.500A) Processing helix chain 'l' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE l 36 " --> pdb=" O TYR l 32 " (cutoff:3.500A) Processing helix chain 'l' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU l 92 " --> pdb=" O GLU l 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU l 93 " --> pdb=" O LEU l 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG l 94 " --> pdb=" O ASP l 90 " (cutoff:3.500A) Processing helix chain 'l' and resid 101 through 121 Processing helix chain 'l' and resid 144 through 163 Processing helix chain 'l' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN l 179 " --> pdb=" O ASP l 175 " (cutoff:3.500A) Processing helix chain 'l' and resid 183 through 192 Processing helix chain 'l' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU l 253 " --> pdb=" O ASN l 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE l 254 " --> pdb=" O PRO l 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 249 through 254' Processing helix chain 'm' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR m 29 " --> pdb=" O GLU m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE m 36 " --> pdb=" O TYR m 32 " (cutoff:3.500A) Processing helix chain 'm' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU m 92 " --> pdb=" O GLU m 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU m 93 " --> pdb=" O LEU m 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG m 94 " --> pdb=" O ASP m 90 " (cutoff:3.500A) Processing helix chain 'm' and resid 101 through 121 Processing helix chain 'm' and resid 144 through 163 Processing helix chain 'm' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN m 179 " --> pdb=" O ASP m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 183 through 192 Processing helix chain 'm' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU m 253 " --> pdb=" O ASN m 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE m 254 " --> pdb=" O PRO m 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 249 through 254' Processing helix chain 'n' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR n 29 " --> pdb=" O GLU n 25 " (cutoff:3.500A) Processing helix chain 'n' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE n 36 " --> pdb=" O TYR n 32 " (cutoff:3.500A) Processing helix chain 'n' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU n 92 " --> pdb=" O GLU n 88 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLU n 93 " --> pdb=" O LEU n 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 121 Processing helix chain 'n' and resid 144 through 163 Processing helix chain 'n' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN n 179 " --> pdb=" O ASP n 175 " (cutoff:3.500A) Processing helix chain 'n' and resid 183 through 192 Processing helix chain 'n' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU n 253 " --> pdb=" O ASN n 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE n 254 " --> pdb=" O PRO n 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 249 through 254' Processing helix chain 'o' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR o 29 " --> pdb=" O GLU o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE o 36 " --> pdb=" O TYR o 32 " (cutoff:3.500A) Processing helix chain 'o' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU o 92 " --> pdb=" O GLU o 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU o 93 " --> pdb=" O LEU o 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG o 94 " --> pdb=" O ASP o 90 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 121 Processing helix chain 'o' and resid 144 through 163 Processing helix chain 'o' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN o 179 " --> pdb=" O ASP o 175 " (cutoff:3.500A) Processing helix chain 'o' and resid 183 through 192 Processing helix chain 'o' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU o 253 " --> pdb=" O ASN o 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE o 254 " --> pdb=" O PRO o 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 249 through 254' Processing helix chain 'p' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR p 29 " --> pdb=" O GLU p 25 " (cutoff:3.500A) Processing helix chain 'p' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE p 36 " --> pdb=" O TYR p 32 " (cutoff:3.500A) Processing helix chain 'p' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU p 92 " --> pdb=" O GLU p 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU p 93 " --> pdb=" O LEU p 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG p 94 " --> pdb=" O ASP p 90 " (cutoff:3.500A) Processing helix chain 'p' and resid 101 through 121 Processing helix chain 'p' and resid 144 through 163 Processing helix chain 'p' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN p 179 " --> pdb=" O ASP p 175 " (cutoff:3.500A) Processing helix chain 'p' and resid 183 through 192 Processing helix chain 'p' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU p 253 " --> pdb=" O ASN p 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE p 254 " --> pdb=" O PRO p 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 249 through 254' Processing helix chain 'q' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR q 29 " --> pdb=" O GLU q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE q 36 " --> pdb=" O TYR q 32 " (cutoff:3.500A) Processing helix chain 'q' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU q 92 " --> pdb=" O GLU q 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU q 93 " --> pdb=" O LEU q 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 121 Processing helix chain 'q' and resid 144 through 163 Processing helix chain 'q' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN q 179 " --> pdb=" O ASP q 175 " (cutoff:3.500A) Processing helix chain 'q' and resid 183 through 192 Processing helix chain 'q' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU q 253 " --> pdb=" O ASN q 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE q 254 " --> pdb=" O PRO q 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 249 through 254' Processing helix chain 'r' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR r 29 " --> pdb=" O GLU r 25 " (cutoff:3.500A) Processing helix chain 'r' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE r 36 " --> pdb=" O TYR r 32 " (cutoff:3.500A) Processing helix chain 'r' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU r 92 " --> pdb=" O GLU r 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU r 93 " --> pdb=" O LEU r 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 121 Processing helix chain 'r' and resid 144 through 163 Processing helix chain 'r' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN r 179 " --> pdb=" O ASP r 175 " (cutoff:3.500A) Processing helix chain 'r' and resid 183 through 192 Processing helix chain 'r' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU r 253 " --> pdb=" O ASN r 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE r 254 " --> pdb=" O PRO r 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 249 through 254' Processing helix chain 's' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR s 29 " --> pdb=" O GLU s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE s 36 " --> pdb=" O TYR s 32 " (cutoff:3.500A) Processing helix chain 's' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU s 92 " --> pdb=" O GLU s 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU s 93 " --> pdb=" O LEU s 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG s 94 " --> pdb=" O ASP s 90 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 121 Processing helix chain 's' and resid 144 through 163 Processing helix chain 's' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN s 179 " --> pdb=" O ASP s 175 " (cutoff:3.500A) Processing helix chain 's' and resid 183 through 192 Processing helix chain 's' and resid 249 through 254 removed outlier: 4.975A pdb=" N LEU s 253 " --> pdb=" O ASN s 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE s 254 " --> pdb=" O PRO s 250 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 249 through 254' Processing helix chain 't' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR t 29 " --> pdb=" O GLU t 25 " (cutoff:3.500A) Processing helix chain 't' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE t 36 " --> pdb=" O TYR t 32 " (cutoff:3.500A) Processing helix chain 't' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU t 92 " --> pdb=" O GLU t 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU t 93 " --> pdb=" O LEU t 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) Processing helix chain 't' and resid 101 through 121 Processing helix chain 't' and resid 144 through 163 Processing helix chain 't' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN t 179 " --> pdb=" O ASP t 175 " (cutoff:3.500A) Processing helix chain 't' and resid 183 through 192 Processing helix chain 't' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU t 253 " --> pdb=" O ASN t 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE t 254 " --> pdb=" O PRO t 250 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 249 through 254' Processing helix chain 'u' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR u 29 " --> pdb=" O GLU u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE u 36 " --> pdb=" O TYR u 32 " (cutoff:3.500A) Processing helix chain 'u' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU u 92 " --> pdb=" O GLU u 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU u 93 " --> pdb=" O LEU u 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) Processing helix chain 'u' and resid 101 through 121 Processing helix chain 'u' and resid 144 through 163 Processing helix chain 'u' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN u 179 " --> pdb=" O ASP u 175 " (cutoff:3.500A) Processing helix chain 'u' and resid 183 through 192 Processing helix chain 'u' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU u 253 " --> pdb=" O ASN u 249 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N ILE u 254 " --> pdb=" O PRO u 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 249 through 254' Processing helix chain 'v' and resid 12 through 31 removed outlier: 3.720A pdb=" N THR v 29 " --> pdb=" O GLU v 25 " (cutoff:3.500A) Processing helix chain 'v' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE v 36 " --> pdb=" O TYR v 32 " (cutoff:3.500A) Processing helix chain 'v' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU v 92 " --> pdb=" O GLU v 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU v 93 " --> pdb=" O LEU v 89 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ARG v 94 " --> pdb=" O ASP v 90 " (cutoff:3.500A) Processing helix chain 'v' and resid 101 through 121 Processing helix chain 'v' and resid 144 through 163 Processing helix chain 'v' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN v 179 " --> pdb=" O ASP v 175 " (cutoff:3.500A) Processing helix chain 'v' and resid 183 through 192 Processing helix chain 'v' and resid 249 through 254 removed outlier: 4.973A pdb=" N LEU v 253 " --> pdb=" O ASN v 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE v 254 " --> pdb=" O PRO v 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 249 through 254' Processing helix chain 'w' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR w 29 " --> pdb=" O GLU w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 32 through 37 removed outlier: 4.299A pdb=" N PHE w 36 " --> pdb=" O TYR w 32 " (cutoff:3.500A) Processing helix chain 'w' and resid 85 through 95 removed outlier: 4.315A pdb=" N LEU w 92 " --> pdb=" O GLU w 88 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N GLU w 93 " --> pdb=" O LEU w 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) Processing helix chain 'w' and resid 101 through 121 Processing helix chain 'w' and resid 144 through 163 Processing helix chain 'w' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN w 179 " --> pdb=" O ASP w 175 " (cutoff:3.500A) Processing helix chain 'w' and resid 183 through 192 Processing helix chain 'w' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU w 253 " --> pdb=" O ASN w 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE w 254 " --> pdb=" O PRO w 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 249 through 254' Processing helix chain 'x' and resid 12 through 31 removed outlier: 3.719A pdb=" N THR x 29 " --> pdb=" O GLU x 25 " (cutoff:3.500A) Processing helix chain 'x' and resid 32 through 37 removed outlier: 4.300A pdb=" N PHE x 36 " --> pdb=" O TYR x 32 " (cutoff:3.500A) Processing helix chain 'x' and resid 85 through 95 removed outlier: 4.316A pdb=" N LEU x 92 " --> pdb=" O GLU x 88 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N GLU x 93 " --> pdb=" O LEU x 89 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG x 94 " --> pdb=" O ASP x 90 " (cutoff:3.500A) Processing helix chain 'x' and resid 101 through 121 Processing helix chain 'x' and resid 144 through 163 Processing helix chain 'x' and resid 173 through 181 removed outlier: 3.711A pdb=" N ASN x 179 " --> pdb=" O ASP x 175 " (cutoff:3.500A) Processing helix chain 'x' and resid 183 through 192 Processing helix chain 'x' and resid 249 through 254 removed outlier: 4.974A pdb=" N LEU x 253 " --> pdb=" O ASN x 249 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N ILE x 254 " --> pdb=" O PRO x 250 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 249 through 254' Processing sheet with id= 1, first strand: chain 'A' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA A 48 " --> pdb=" O LEU A 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS A 71 " --> pdb=" O LEU A 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU A 54 " --> pdb=" O LYS A 71 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 138 through 141 Processing sheet with id= 3, first strand: chain 'A' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS A 195 " --> pdb=" O TYR A 168 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP A 214 " --> pdb=" O VAL A 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR A 242 " --> pdb=" O GLY A 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG A 236 " --> pdb=" O GLU A 228 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'A' and resid 75 through 84 Processing sheet with id= 6, first strand: chain 'B' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA B 48 " --> pdb=" O LEU B 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS B 71 " --> pdb=" O LEU B 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU B 54 " --> pdb=" O LYS B 71 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 138 through 141 Processing sheet with id= 8, first strand: chain 'B' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS B 195 " --> pdb=" O TYR B 168 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'B' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP B 214 " --> pdb=" O VAL B 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR B 242 " --> pdb=" O GLY B 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG B 236 " --> pdb=" O GLU B 228 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'B' and resid 75 through 84 Processing sheet with id= 11, first strand: chain 'C' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA C 48 " --> pdb=" O LEU C 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS C 71 " --> pdb=" O LEU C 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU C 54 " --> pdb=" O LYS C 71 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 138 through 141 Processing sheet with id= 13, first strand: chain 'C' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS C 195 " --> pdb=" O TYR C 168 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'C' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP C 214 " --> pdb=" O VAL C 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR C 242 " --> pdb=" O GLY C 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG C 236 " --> pdb=" O GLU C 228 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'C' and resid 75 through 84 Processing sheet with id= 16, first strand: chain 'D' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA D 48 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS D 71 " --> pdb=" O LEU D 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU D 54 " --> pdb=" O LYS D 71 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'D' and resid 138 through 141 Processing sheet with id= 18, first strand: chain 'D' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS D 195 " --> pdb=" O TYR D 168 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'D' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP D 214 " --> pdb=" O VAL D 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR D 242 " --> pdb=" O GLY D 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG D 236 " --> pdb=" O GLU D 228 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'D' and resid 75 through 84 Processing sheet with id= 21, first strand: chain 'E' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA E 48 " --> pdb=" O LEU E 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS E 71 " --> pdb=" O LEU E 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU E 54 " --> pdb=" O LYS E 71 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'E' and resid 138 through 141 Processing sheet with id= 23, first strand: chain 'E' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS E 195 " --> pdb=" O TYR E 168 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'E' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP E 214 " --> pdb=" O VAL E 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR E 242 " --> pdb=" O GLY E 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG E 236 " --> pdb=" O GLU E 228 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'E' and resid 75 through 84 Processing sheet with id= 26, first strand: chain 'F' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA F 48 " --> pdb=" O LEU F 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS F 71 " --> pdb=" O LEU F 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU F 54 " --> pdb=" O LYS F 71 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'F' and resid 138 through 141 Processing sheet with id= 28, first strand: chain 'F' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS F 195 " --> pdb=" O TYR F 168 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'F' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP F 214 " --> pdb=" O VAL F 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR F 242 " --> pdb=" O GLY F 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG F 236 " --> pdb=" O GLU F 228 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'F' and resid 75 through 84 Processing sheet with id= 31, first strand: chain 'G' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA G 48 " --> pdb=" O LEU G 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS G 71 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU G 54 " --> pdb=" O LYS G 71 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'G' and resid 138 through 141 Processing sheet with id= 33, first strand: chain 'G' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS G 195 " --> pdb=" O TYR G 168 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'G' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP G 214 " --> pdb=" O VAL G 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR G 242 " --> pdb=" O GLY G 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG G 236 " --> pdb=" O GLU G 228 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'G' and resid 75 through 84 Processing sheet with id= 36, first strand: chain 'H' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA H 48 " --> pdb=" O LEU H 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS H 71 " --> pdb=" O LEU H 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU H 54 " --> pdb=" O LYS H 71 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'H' and resid 138 through 141 Processing sheet with id= 38, first strand: chain 'H' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS H 195 " --> pdb=" O TYR H 168 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'H' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP H 214 " --> pdb=" O VAL H 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR H 242 " --> pdb=" O GLY H 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG H 236 " --> pdb=" O GLU H 228 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'H' and resid 75 through 84 Processing sheet with id= 41, first strand: chain 'I' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA I 48 " --> pdb=" O LEU I 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS I 71 " --> pdb=" O LEU I 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU I 54 " --> pdb=" O LYS I 71 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'I' and resid 138 through 141 Processing sheet with id= 43, first strand: chain 'I' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS I 195 " --> pdb=" O TYR I 168 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'I' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP I 214 " --> pdb=" O VAL I 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR I 242 " --> pdb=" O GLY I 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG I 236 " --> pdb=" O GLU I 228 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'I' and resid 75 through 84 Processing sheet with id= 46, first strand: chain 'J' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA J 48 " --> pdb=" O LEU J 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS J 71 " --> pdb=" O LEU J 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU J 54 " --> pdb=" O LYS J 71 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'J' and resid 138 through 141 Processing sheet with id= 48, first strand: chain 'J' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS J 195 " --> pdb=" O TYR J 168 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'J' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP J 214 " --> pdb=" O VAL J 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR J 242 " --> pdb=" O GLY J 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG J 236 " --> pdb=" O GLU J 228 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'J' and resid 75 through 84 Processing sheet with id= 51, first strand: chain 'K' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA K 48 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS K 71 " --> pdb=" O LEU K 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU K 54 " --> pdb=" O LYS K 71 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'K' and resid 138 through 141 Processing sheet with id= 53, first strand: chain 'K' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS K 195 " --> pdb=" O TYR K 168 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'K' and resid 214 through 220 removed outlier: 7.460A pdb=" N ASP K 214 " --> pdb=" O VAL K 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR K 242 " --> pdb=" O GLY K 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG K 236 " --> pdb=" O GLU K 228 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'K' and resid 75 through 84 Processing sheet with id= 56, first strand: chain 'L' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA L 48 " --> pdb=" O LEU L 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS L 71 " --> pdb=" O LEU L 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU L 54 " --> pdb=" O LYS L 71 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'L' and resid 138 through 141 Processing sheet with id= 58, first strand: chain 'L' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS L 195 " --> pdb=" O TYR L 168 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'L' and resid 214 through 220 removed outlier: 7.460A pdb=" N ASP L 214 " --> pdb=" O VAL L 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR L 242 " --> pdb=" O GLY L 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG L 236 " --> pdb=" O GLU L 228 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'L' and resid 75 through 84 Processing sheet with id= 61, first strand: chain 'M' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA M 48 " --> pdb=" O LEU M 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS M 71 " --> pdb=" O LEU M 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU M 54 " --> pdb=" O LYS M 71 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'M' and resid 138 through 141 Processing sheet with id= 63, first strand: chain 'M' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS M 195 " --> pdb=" O TYR M 168 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'M' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP M 214 " --> pdb=" O VAL M 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR M 242 " --> pdb=" O GLY M 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG M 236 " --> pdb=" O GLU M 228 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'M' and resid 75 through 84 Processing sheet with id= 66, first strand: chain 'N' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA N 48 " --> pdb=" O LEU N 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS N 71 " --> pdb=" O LEU N 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU N 54 " --> pdb=" O LYS N 71 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'N' and resid 138 through 141 Processing sheet with id= 68, first strand: chain 'N' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS N 195 " --> pdb=" O TYR N 168 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'N' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP N 214 " --> pdb=" O VAL N 248 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N THR N 242 " --> pdb=" O GLY N 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG N 236 " --> pdb=" O GLU N 228 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'N' and resid 75 through 84 Processing sheet with id= 71, first strand: chain 'O' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA O 48 " --> pdb=" O LEU O 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS O 71 " --> pdb=" O LEU O 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU O 54 " --> pdb=" O LYS O 71 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'O' and resid 138 through 141 Processing sheet with id= 73, first strand: chain 'O' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS O 195 " --> pdb=" O TYR O 168 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'O' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP O 214 " --> pdb=" O VAL O 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR O 242 " --> pdb=" O GLY O 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG O 236 " --> pdb=" O GLU O 228 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'O' and resid 75 through 84 Processing sheet with id= 76, first strand: chain 'P' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA P 48 " --> pdb=" O LEU P 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS P 71 " --> pdb=" O LEU P 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU P 54 " --> pdb=" O LYS P 71 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'P' and resid 138 through 141 Processing sheet with id= 78, first strand: chain 'P' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS P 195 " --> pdb=" O TYR P 168 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'P' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP P 214 " --> pdb=" O VAL P 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR P 242 " --> pdb=" O GLY P 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG P 236 " --> pdb=" O GLU P 228 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'P' and resid 75 through 84 Processing sheet with id= 81, first strand: chain 'Q' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA Q 48 " --> pdb=" O LEU Q 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS Q 71 " --> pdb=" O LEU Q 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU Q 54 " --> pdb=" O LYS Q 71 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'Q' and resid 138 through 141 Processing sheet with id= 83, first strand: chain 'Q' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS Q 195 " --> pdb=" O TYR Q 168 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'Q' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP Q 214 " --> pdb=" O VAL Q 248 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N THR Q 242 " --> pdb=" O GLY Q 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG Q 236 " --> pdb=" O GLU Q 228 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'Q' and resid 75 through 84 Processing sheet with id= 86, first strand: chain 'R' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA R 48 " --> pdb=" O LEU R 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS R 71 " --> pdb=" O LEU R 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU R 54 " --> pdb=" O LYS R 71 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'R' and resid 138 through 141 Processing sheet with id= 88, first strand: chain 'R' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS R 195 " --> pdb=" O TYR R 168 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'R' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP R 214 " --> pdb=" O VAL R 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR R 242 " --> pdb=" O GLY R 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG R 236 " --> pdb=" O GLU R 228 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'R' and resid 75 through 84 Processing sheet with id= 91, first strand: chain 'S' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA S 48 " --> pdb=" O LEU S 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS S 71 " --> pdb=" O LEU S 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU S 54 " --> pdb=" O LYS S 71 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'S' and resid 138 through 141 Processing sheet with id= 93, first strand: chain 'S' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS S 195 " --> pdb=" O TYR S 168 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'S' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP S 214 " --> pdb=" O VAL S 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR S 242 " --> pdb=" O GLY S 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG S 236 " --> pdb=" O GLU S 228 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'S' and resid 75 through 84 Processing sheet with id= 96, first strand: chain 'T' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA T 48 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS T 71 " --> pdb=" O LEU T 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU T 54 " --> pdb=" O LYS T 71 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'T' and resid 138 through 141 Processing sheet with id= 98, first strand: chain 'T' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS T 195 " --> pdb=" O TYR T 168 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'T' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP T 214 " --> pdb=" O VAL T 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR T 242 " --> pdb=" O GLY T 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG T 236 " --> pdb=" O GLU T 228 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'T' and resid 75 through 84 Processing sheet with id=101, first strand: chain 'U' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA U 48 " --> pdb=" O LEU U 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS U 71 " --> pdb=" O LEU U 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU U 54 " --> pdb=" O LYS U 71 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'U' and resid 138 through 141 Processing sheet with id=103, first strand: chain 'U' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS U 195 " --> pdb=" O TYR U 168 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'U' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP U 214 " --> pdb=" O VAL U 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR U 242 " --> pdb=" O GLY U 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG U 236 " --> pdb=" O GLU U 228 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'U' and resid 75 through 84 Processing sheet with id=106, first strand: chain 'V' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA V 48 " --> pdb=" O LEU V 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS V 71 " --> pdb=" O LEU V 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU V 54 " --> pdb=" O LYS V 71 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'V' and resid 138 through 141 Processing sheet with id=108, first strand: chain 'V' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS V 195 " --> pdb=" O TYR V 168 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 'V' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP V 214 " --> pdb=" O VAL V 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR V 242 " --> pdb=" O GLY V 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG V 236 " --> pdb=" O GLU V 228 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 'V' and resid 75 through 84 Processing sheet with id=111, first strand: chain 'W' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA W 48 " --> pdb=" O LEU W 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS W 71 " --> pdb=" O LEU W 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU W 54 " --> pdb=" O LYS W 71 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'W' and resid 138 through 141 Processing sheet with id=113, first strand: chain 'W' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS W 195 " --> pdb=" O TYR W 168 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'W' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP W 214 " --> pdb=" O VAL W 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR W 242 " --> pdb=" O GLY W 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG W 236 " --> pdb=" O GLU W 228 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'W' and resid 75 through 84 Processing sheet with id=116, first strand: chain 'X' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA X 48 " --> pdb=" O LEU X 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS X 71 " --> pdb=" O LEU X 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU X 54 " --> pdb=" O LYS X 71 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'X' and resid 138 through 141 Processing sheet with id=118, first strand: chain 'X' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS X 195 " --> pdb=" O TYR X 168 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'X' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP X 214 " --> pdb=" O VAL X 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR X 242 " --> pdb=" O GLY X 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG X 236 " --> pdb=" O GLU X 228 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'X' and resid 75 through 84 Processing sheet with id=121, first strand: chain 'Y' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA Y 48 " --> pdb=" O LEU Y 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS Y 71 " --> pdb=" O LEU Y 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU Y 54 " --> pdb=" O LYS Y 71 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'Y' and resid 138 through 141 Processing sheet with id=123, first strand: chain 'Y' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS Y 195 " --> pdb=" O TYR Y 168 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain 'Y' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP Y 214 " --> pdb=" O VAL Y 248 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N THR Y 242 " --> pdb=" O GLY Y 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG Y 236 " --> pdb=" O GLU Y 228 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain 'Y' and resid 75 through 84 Processing sheet with id=126, first strand: chain 'Z' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA Z 48 " --> pdb=" O LEU Z 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS Z 71 " --> pdb=" O LEU Z 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU Z 54 " --> pdb=" O LYS Z 71 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'Z' and resid 138 through 141 Processing sheet with id=128, first strand: chain 'Z' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS Z 195 " --> pdb=" O TYR Z 168 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain 'Z' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP Z 214 " --> pdb=" O VAL Z 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR Z 242 " --> pdb=" O GLY Z 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG Z 236 " --> pdb=" O GLU Z 228 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain 'Z' and resid 75 through 84 Processing sheet with id=131, first strand: chain '0' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 0 48 " --> pdb=" O LEU 0 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS 0 71 " --> pdb=" O LEU 0 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU 0 54 " --> pdb=" O LYS 0 71 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '0' and resid 138 through 141 Processing sheet with id=133, first strand: chain '0' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 0 195 " --> pdb=" O TYR 0 168 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '0' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 0 214 " --> pdb=" O VAL 0 248 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N THR 0 242 " --> pdb=" O GLY 0 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG 0 236 " --> pdb=" O GLU 0 228 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '0' and resid 75 through 84 Processing sheet with id=136, first strand: chain '1' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 1 48 " --> pdb=" O LEU 1 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 1 71 " --> pdb=" O LEU 1 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU 1 54 " --> pdb=" O LYS 1 71 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '1' and resid 138 through 141 Processing sheet with id=138, first strand: chain '1' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 1 195 " --> pdb=" O TYR 1 168 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '1' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 1 214 " --> pdb=" O VAL 1 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 1 242 " --> pdb=" O GLY 1 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 1 236 " --> pdb=" O GLU 1 228 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '1' and resid 75 through 84 Processing sheet with id=141, first strand: chain '2' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA 2 48 " --> pdb=" O LEU 2 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 2 71 " --> pdb=" O LEU 2 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU 2 54 " --> pdb=" O LYS 2 71 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '2' and resid 138 through 141 Processing sheet with id=143, first strand: chain '2' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS 2 195 " --> pdb=" O TYR 2 168 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '2' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 2 214 " --> pdb=" O VAL 2 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 2 242 " --> pdb=" O GLY 2 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 2 236 " --> pdb=" O GLU 2 228 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain '2' and resid 75 through 84 Processing sheet with id=146, first strand: chain '3' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA 3 48 " --> pdb=" O LEU 3 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS 3 71 " --> pdb=" O LEU 3 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU 3 54 " --> pdb=" O LYS 3 71 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain '3' and resid 138 through 141 Processing sheet with id=148, first strand: chain '3' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 3 195 " --> pdb=" O TYR 3 168 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain '3' and resid 214 through 220 removed outlier: 7.458A pdb=" N ASP 3 214 " --> pdb=" O VAL 3 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 3 242 " --> pdb=" O GLY 3 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 3 236 " --> pdb=" O GLU 3 228 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain '3' and resid 75 through 84 Processing sheet with id=151, first strand: chain '4' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 4 48 " --> pdb=" O LEU 4 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 4 71 " --> pdb=" O LEU 4 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU 4 54 " --> pdb=" O LYS 4 71 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain '4' and resid 138 through 141 Processing sheet with id=153, first strand: chain '4' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 4 195 " --> pdb=" O TYR 4 168 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain '4' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 4 214 " --> pdb=" O VAL 4 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 4 242 " --> pdb=" O GLY 4 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 4 236 " --> pdb=" O GLU 4 228 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain '4' and resid 75 through 84 Processing sheet with id=156, first strand: chain '5' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA 5 48 " --> pdb=" O LEU 5 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 5 71 " --> pdb=" O LEU 5 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU 5 54 " --> pdb=" O LYS 5 71 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain '5' and resid 138 through 141 Processing sheet with id=158, first strand: chain '5' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 5 195 " --> pdb=" O TYR 5 168 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain '5' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 5 214 " --> pdb=" O VAL 5 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 5 242 " --> pdb=" O GLY 5 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 5 236 " --> pdb=" O GLU 5 228 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain '5' and resid 75 through 84 Processing sheet with id=161, first strand: chain '6' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 6 48 " --> pdb=" O LEU 6 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 6 71 " --> pdb=" O LEU 6 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU 6 54 " --> pdb=" O LYS 6 71 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain '6' and resid 138 through 141 Processing sheet with id=163, first strand: chain '6' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 6 195 " --> pdb=" O TYR 6 168 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain '6' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 6 214 " --> pdb=" O VAL 6 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 6 242 " --> pdb=" O GLY 6 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 6 236 " --> pdb=" O GLU 6 228 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain '6' and resid 75 through 84 Processing sheet with id=166, first strand: chain '7' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 7 48 " --> pdb=" O LEU 7 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 7 71 " --> pdb=" O LEU 7 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU 7 54 " --> pdb=" O LYS 7 71 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain '7' and resid 138 through 141 Processing sheet with id=168, first strand: chain '7' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 7 195 " --> pdb=" O TYR 7 168 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain '7' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 7 214 " --> pdb=" O VAL 7 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 7 242 " --> pdb=" O GLY 7 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 7 236 " --> pdb=" O GLU 7 228 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain '7' and resid 75 through 84 Processing sheet with id=171, first strand: chain '8' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 8 48 " --> pdb=" O LEU 8 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS 8 71 " --> pdb=" O LEU 8 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU 8 54 " --> pdb=" O LYS 8 71 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain '8' and resid 138 through 141 Processing sheet with id=173, first strand: chain '8' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 8 195 " --> pdb=" O TYR 8 168 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain '8' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 8 214 " --> pdb=" O VAL 8 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR 8 242 " --> pdb=" O GLY 8 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG 8 236 " --> pdb=" O GLU 8 228 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain '8' and resid 75 through 84 Processing sheet with id=176, first strand: chain '9' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA 9 48 " --> pdb=" O LEU 9 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS 9 71 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU 9 54 " --> pdb=" O LYS 9 71 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain '9' and resid 138 through 141 Processing sheet with id=178, first strand: chain '9' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS 9 195 " --> pdb=" O TYR 9 168 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain '9' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP 9 214 " --> pdb=" O VAL 9 248 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N THR 9 242 " --> pdb=" O GLY 9 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG 9 236 " --> pdb=" O GLU 9 228 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain '9' and resid 75 through 84 Processing sheet with id=181, first strand: chain 'a' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA a 48 " --> pdb=" O LEU a 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS a 71 " --> pdb=" O LEU a 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU a 54 " --> pdb=" O LYS a 71 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'a' and resid 138 through 141 Processing sheet with id=183, first strand: chain 'a' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS a 195 " --> pdb=" O TYR a 168 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'a' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP a 214 " --> pdb=" O VAL a 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR a 242 " --> pdb=" O GLY a 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG a 236 " --> pdb=" O GLU a 228 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'a' and resid 75 through 84 Processing sheet with id=186, first strand: chain 'b' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA b 48 " --> pdb=" O LEU b 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS b 71 " --> pdb=" O LEU b 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU b 54 " --> pdb=" O LYS b 71 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'b' and resid 138 through 141 Processing sheet with id=188, first strand: chain 'b' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS b 195 " --> pdb=" O TYR b 168 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'b' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP b 214 " --> pdb=" O VAL b 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR b 242 " --> pdb=" O GLY b 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG b 236 " --> pdb=" O GLU b 228 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'b' and resid 75 through 84 Processing sheet with id=191, first strand: chain 'c' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA c 48 " --> pdb=" O LEU c 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS c 71 " --> pdb=" O LEU c 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU c 54 " --> pdb=" O LYS c 71 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'c' and resid 138 through 141 Processing sheet with id=193, first strand: chain 'c' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS c 195 " --> pdb=" O TYR c 168 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'c' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP c 214 " --> pdb=" O VAL c 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR c 242 " --> pdb=" O GLY c 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG c 236 " --> pdb=" O GLU c 228 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'c' and resid 75 through 84 Processing sheet with id=196, first strand: chain 'd' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA d 48 " --> pdb=" O LEU d 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS d 71 " --> pdb=" O LEU d 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU d 54 " --> pdb=" O LYS d 71 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'd' and resid 138 through 141 Processing sheet with id=198, first strand: chain 'd' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS d 195 " --> pdb=" O TYR d 168 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'd' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP d 214 " --> pdb=" O VAL d 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR d 242 " --> pdb=" O GLY d 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG d 236 " --> pdb=" O GLU d 228 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'd' and resid 75 through 84 Processing sheet with id=201, first strand: chain 'e' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA e 48 " --> pdb=" O LEU e 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS e 71 " --> pdb=" O LEU e 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU e 54 " --> pdb=" O LYS e 71 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'e' and resid 138 through 141 Processing sheet with id=203, first strand: chain 'e' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS e 195 " --> pdb=" O TYR e 168 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'e' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP e 214 " --> pdb=" O VAL e 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR e 242 " --> pdb=" O GLY e 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG e 236 " --> pdb=" O GLU e 228 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'e' and resid 75 through 84 Processing sheet with id=206, first strand: chain 'f' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA f 48 " --> pdb=" O LEU f 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS f 71 " --> pdb=" O LEU f 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU f 54 " --> pdb=" O LYS f 71 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'f' and resid 138 through 141 Processing sheet with id=208, first strand: chain 'f' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS f 195 " --> pdb=" O TYR f 168 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'f' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP f 214 " --> pdb=" O VAL f 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR f 242 " --> pdb=" O GLY f 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG f 236 " --> pdb=" O GLU f 228 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'f' and resid 75 through 84 Processing sheet with id=211, first strand: chain 'g' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA g 48 " --> pdb=" O LEU g 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS g 71 " --> pdb=" O LEU g 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU g 54 " --> pdb=" O LYS g 71 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'g' and resid 138 through 141 Processing sheet with id=213, first strand: chain 'g' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS g 195 " --> pdb=" O TYR g 168 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'g' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP g 214 " --> pdb=" O VAL g 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR g 242 " --> pdb=" O GLY g 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG g 236 " --> pdb=" O GLU g 228 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'g' and resid 75 through 84 Processing sheet with id=216, first strand: chain 'h' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA h 48 " --> pdb=" O LEU h 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS h 71 " --> pdb=" O LEU h 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU h 54 " --> pdb=" O LYS h 71 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'h' and resid 138 through 141 Processing sheet with id=218, first strand: chain 'h' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS h 195 " --> pdb=" O TYR h 168 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 'h' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP h 214 " --> pdb=" O VAL h 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR h 242 " --> pdb=" O GLY h 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG h 236 " --> pdb=" O GLU h 228 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 'h' and resid 75 through 84 Processing sheet with id=221, first strand: chain 'i' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA i 48 " --> pdb=" O LEU i 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS i 71 " --> pdb=" O LEU i 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU i 54 " --> pdb=" O LYS i 71 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'i' and resid 138 through 141 Processing sheet with id=223, first strand: chain 'i' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS i 195 " --> pdb=" O TYR i 168 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 'i' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP i 214 " --> pdb=" O VAL i 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR i 242 " --> pdb=" O GLY i 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG i 236 " --> pdb=" O GLU i 228 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'i' and resid 75 through 84 Processing sheet with id=226, first strand: chain 'j' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA j 48 " --> pdb=" O LEU j 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS j 71 " --> pdb=" O LEU j 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU j 54 " --> pdb=" O LYS j 71 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'j' and resid 138 through 141 Processing sheet with id=228, first strand: chain 'j' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS j 195 " --> pdb=" O TYR j 168 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'j' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP j 214 " --> pdb=" O VAL j 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR j 242 " --> pdb=" O GLY j 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG j 236 " --> pdb=" O GLU j 228 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'j' and resid 75 through 84 Processing sheet with id=231, first strand: chain 'k' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA k 48 " --> pdb=" O LEU k 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS k 71 " --> pdb=" O LEU k 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU k 54 " --> pdb=" O LYS k 71 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'k' and resid 138 through 141 Processing sheet with id=233, first strand: chain 'k' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS k 195 " --> pdb=" O TYR k 168 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'k' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP k 214 " --> pdb=" O VAL k 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR k 242 " --> pdb=" O GLY k 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG k 236 " --> pdb=" O GLU k 228 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'k' and resid 75 through 84 Processing sheet with id=236, first strand: chain 'l' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA l 48 " --> pdb=" O LEU l 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS l 71 " --> pdb=" O LEU l 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU l 54 " --> pdb=" O LYS l 71 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'l' and resid 138 through 141 Processing sheet with id=238, first strand: chain 'l' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS l 195 " --> pdb=" O TYR l 168 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'l' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP l 214 " --> pdb=" O VAL l 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR l 242 " --> pdb=" O GLY l 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG l 236 " --> pdb=" O GLU l 228 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'l' and resid 75 through 84 Processing sheet with id=241, first strand: chain 'm' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA m 48 " --> pdb=" O LEU m 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS m 71 " --> pdb=" O LEU m 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU m 54 " --> pdb=" O LYS m 71 " (cutoff:3.500A) Processing sheet with id=242, first strand: chain 'm' and resid 138 through 141 Processing sheet with id=243, first strand: chain 'm' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS m 195 " --> pdb=" O TYR m 168 " (cutoff:3.500A) Processing sheet with id=244, first strand: chain 'm' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP m 214 " --> pdb=" O VAL m 248 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N THR m 242 " --> pdb=" O GLY m 220 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N ARG m 236 " --> pdb=" O GLU m 228 " (cutoff:3.500A) Processing sheet with id=245, first strand: chain 'm' and resid 75 through 84 Processing sheet with id=246, first strand: chain 'n' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA n 48 " --> pdb=" O LEU n 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS n 71 " --> pdb=" O LEU n 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU n 54 " --> pdb=" O LYS n 71 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain 'n' and resid 138 through 141 Processing sheet with id=248, first strand: chain 'n' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS n 195 " --> pdb=" O TYR n 168 " (cutoff:3.500A) Processing sheet with id=249, first strand: chain 'n' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP n 214 " --> pdb=" O VAL n 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR n 242 " --> pdb=" O GLY n 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG n 236 " --> pdb=" O GLU n 228 " (cutoff:3.500A) Processing sheet with id=250, first strand: chain 'n' and resid 75 through 84 Processing sheet with id=251, first strand: chain 'o' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA o 48 " --> pdb=" O LEU o 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS o 71 " --> pdb=" O LEU o 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU o 54 " --> pdb=" O LYS o 71 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain 'o' and resid 138 through 141 Processing sheet with id=253, first strand: chain 'o' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS o 195 " --> pdb=" O TYR o 168 " (cutoff:3.500A) Processing sheet with id=254, first strand: chain 'o' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP o 214 " --> pdb=" O VAL o 248 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N THR o 242 " --> pdb=" O GLY o 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG o 236 " --> pdb=" O GLU o 228 " (cutoff:3.500A) Processing sheet with id=255, first strand: chain 'o' and resid 75 through 84 Processing sheet with id=256, first strand: chain 'p' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA p 48 " --> pdb=" O LEU p 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS p 71 " --> pdb=" O LEU p 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU p 54 " --> pdb=" O LYS p 71 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain 'p' and resid 138 through 141 Processing sheet with id=258, first strand: chain 'p' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS p 195 " --> pdb=" O TYR p 168 " (cutoff:3.500A) Processing sheet with id=259, first strand: chain 'p' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP p 214 " --> pdb=" O VAL p 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR p 242 " --> pdb=" O GLY p 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG p 236 " --> pdb=" O GLU p 228 " (cutoff:3.500A) Processing sheet with id=260, first strand: chain 'p' and resid 75 through 84 Processing sheet with id=261, first strand: chain 'q' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA q 48 " --> pdb=" O LEU q 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS q 71 " --> pdb=" O LEU q 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU q 54 " --> pdb=" O LYS q 71 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain 'q' and resid 138 through 141 Processing sheet with id=263, first strand: chain 'q' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS q 195 " --> pdb=" O TYR q 168 " (cutoff:3.500A) Processing sheet with id=264, first strand: chain 'q' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP q 214 " --> pdb=" O VAL q 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR q 242 " --> pdb=" O GLY q 220 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N ARG q 236 " --> pdb=" O GLU q 228 " (cutoff:3.500A) Processing sheet with id=265, first strand: chain 'q' and resid 75 through 84 Processing sheet with id=266, first strand: chain 'r' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA r 48 " --> pdb=" O LEU r 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS r 71 " --> pdb=" O LEU r 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU r 54 " --> pdb=" O LYS r 71 " (cutoff:3.500A) Processing sheet with id=267, first strand: chain 'r' and resid 138 through 141 Processing sheet with id=268, first strand: chain 'r' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS r 195 " --> pdb=" O TYR r 168 " (cutoff:3.500A) Processing sheet with id=269, first strand: chain 'r' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP r 214 " --> pdb=" O VAL r 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR r 242 " --> pdb=" O GLY r 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG r 236 " --> pdb=" O GLU r 228 " (cutoff:3.500A) Processing sheet with id=270, first strand: chain 'r' and resid 75 through 84 Processing sheet with id=271, first strand: chain 's' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA s 48 " --> pdb=" O LEU s 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS s 71 " --> pdb=" O LEU s 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU s 54 " --> pdb=" O LYS s 71 " (cutoff:3.500A) Processing sheet with id=272, first strand: chain 's' and resid 138 through 141 Processing sheet with id=273, first strand: chain 's' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS s 195 " --> pdb=" O TYR s 168 " (cutoff:3.500A) Processing sheet with id=274, first strand: chain 's' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP s 214 " --> pdb=" O VAL s 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR s 242 " --> pdb=" O GLY s 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG s 236 " --> pdb=" O GLU s 228 " (cutoff:3.500A) Processing sheet with id=275, first strand: chain 's' and resid 75 through 84 Processing sheet with id=276, first strand: chain 't' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA t 48 " --> pdb=" O LEU t 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS t 71 " --> pdb=" O LEU t 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU t 54 " --> pdb=" O LYS t 71 " (cutoff:3.500A) Processing sheet with id=277, first strand: chain 't' and resid 138 through 141 Processing sheet with id=278, first strand: chain 't' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS t 195 " --> pdb=" O TYR t 168 " (cutoff:3.500A) Processing sheet with id=279, first strand: chain 't' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP t 214 " --> pdb=" O VAL t 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR t 242 " --> pdb=" O GLY t 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG t 236 " --> pdb=" O GLU t 228 " (cutoff:3.500A) Processing sheet with id=280, first strand: chain 't' and resid 75 through 84 Processing sheet with id=281, first strand: chain 'u' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA u 48 " --> pdb=" O LEU u 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS u 71 " --> pdb=" O LEU u 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU u 54 " --> pdb=" O LYS u 71 " (cutoff:3.500A) Processing sheet with id=282, first strand: chain 'u' and resid 138 through 141 Processing sheet with id=283, first strand: chain 'u' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS u 195 " --> pdb=" O TYR u 168 " (cutoff:3.500A) Processing sheet with id=284, first strand: chain 'u' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP u 214 " --> pdb=" O VAL u 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR u 242 " --> pdb=" O GLY u 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG u 236 " --> pdb=" O GLU u 228 " (cutoff:3.500A) Processing sheet with id=285, first strand: chain 'u' and resid 75 through 84 Processing sheet with id=286, first strand: chain 'v' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA v 48 " --> pdb=" O LEU v 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS v 71 " --> pdb=" O LEU v 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU v 54 " --> pdb=" O LYS v 71 " (cutoff:3.500A) Processing sheet with id=287, first strand: chain 'v' and resid 138 through 141 Processing sheet with id=288, first strand: chain 'v' and resid 194 through 198 removed outlier: 3.564A pdb=" N LYS v 195 " --> pdb=" O TYR v 168 " (cutoff:3.500A) Processing sheet with id=289, first strand: chain 'v' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP v 214 " --> pdb=" O VAL v 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR v 242 " --> pdb=" O GLY v 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG v 236 " --> pdb=" O GLU v 228 " (cutoff:3.500A) Processing sheet with id=290, first strand: chain 'v' and resid 75 through 84 Processing sheet with id=291, first strand: chain 'w' and resid 48 through 52 removed outlier: 7.437A pdb=" N ALA w 48 " --> pdb=" O LEU w 75 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N LYS w 71 " --> pdb=" O LEU w 52 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N GLU w 54 " --> pdb=" O LYS w 71 " (cutoff:3.500A) Processing sheet with id=292, first strand: chain 'w' and resid 138 through 141 Processing sheet with id=293, first strand: chain 'w' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS w 195 " --> pdb=" O TYR w 168 " (cutoff:3.500A) Processing sheet with id=294, first strand: chain 'w' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP w 214 " --> pdb=" O VAL w 248 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N THR w 242 " --> pdb=" O GLY w 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG w 236 " --> pdb=" O GLU w 228 " (cutoff:3.500A) Processing sheet with id=295, first strand: chain 'w' and resid 75 through 84 Processing sheet with id=296, first strand: chain 'x' and resid 48 through 52 removed outlier: 7.436A pdb=" N ALA x 48 " --> pdb=" O LEU x 75 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N LYS x 71 " --> pdb=" O LEU x 52 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N GLU x 54 " --> pdb=" O LYS x 71 " (cutoff:3.500A) Processing sheet with id=297, first strand: chain 'x' and resid 138 through 141 Processing sheet with id=298, first strand: chain 'x' and resid 194 through 198 removed outlier: 3.565A pdb=" N LYS x 195 " --> pdb=" O TYR x 168 " (cutoff:3.500A) Processing sheet with id=299, first strand: chain 'x' and resid 214 through 220 removed outlier: 7.459A pdb=" N ASP x 214 " --> pdb=" O VAL x 248 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N THR x 242 " --> pdb=" O GLY x 220 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ARG x 236 " --> pdb=" O GLU x 228 " (cutoff:3.500A) Processing sheet with id=300, first strand: chain 'x' and resid 75 through 84 6120 hydrogen bonds defined for protein. 18180 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: 62.61 Time building geometry restraints manager: 35.74 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 27859 1.33 - 1.45: 27610 1.45 - 1.57: 73531 1.57 - 1.69: 0 1.69 - 1.81: 300 Bond restraints: 129300 Sorted by residual: bond pdb=" C2 RBF K 301 " pdb=" N3 RBF K 301 " ideal model delta sigma weight residual 1.397 1.330 0.067 2.00e-02 2.50e+03 1.11e+01 bond pdb=" C2 RBF m 301 " pdb=" N3 RBF m 301 " ideal model delta sigma weight residual 1.397 1.331 0.066 2.00e-02 2.50e+03 1.10e+01 bond pdb=" C2 RBF c 301 " pdb=" N3 RBF c 301 " ideal model delta sigma weight residual 1.397 1.331 0.066 2.00e-02 2.50e+03 1.10e+01 bond pdb=" C2 RBF 8 301 " pdb=" N3 RBF 8 301 " ideal model delta sigma weight residual 1.397 1.331 0.066 2.00e-02 2.50e+03 1.10e+01 bond pdb=" C2 RBF f 301 " pdb=" N3 RBF f 301 " ideal model delta sigma weight residual 1.397 1.331 0.066 2.00e-02 2.50e+03 1.09e+01 ... (remaining 129295 not shown) Histogram of bond angle deviations from ideal: 100.54 - 107.26: 3074 107.26 - 113.99: 72590 113.99 - 120.71: 56486 120.71 - 127.44: 41490 127.44 - 134.16: 1020 Bond angle restraints: 174660 Sorted by residual: angle pdb=" C GLU i 231 " pdb=" N LYS i 232 " pdb=" CA LYS i 232 " ideal model delta sigma weight residual 121.54 126.80 -5.26 1.91e+00 2.74e-01 7.59e+00 angle pdb=" C GLU m 231 " pdb=" N LYS m 232 " pdb=" CA LYS m 232 " ideal model delta sigma weight residual 121.54 126.80 -5.26 1.91e+00 2.74e-01 7.59e+00 angle pdb=" C GLU B 231 " pdb=" N LYS B 232 " pdb=" CA LYS B 232 " ideal model delta sigma weight residual 121.54 126.80 -5.26 1.91e+00 2.74e-01 7.59e+00 angle pdb=" C GLU R 231 " pdb=" N LYS R 232 " pdb=" CA LYS R 232 " ideal model delta sigma weight residual 121.54 126.80 -5.26 1.91e+00 2.74e-01 7.59e+00 angle pdb=" C GLU O 231 " pdb=" N LYS O 232 " pdb=" CA LYS O 232 " ideal model delta sigma weight residual 121.54 126.78 -5.24 1.91e+00 2.74e-01 7.54e+00 ... (remaining 174655 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.31: 69867 17.31 - 34.61: 6873 34.61 - 51.92: 900 51.92 - 69.23: 180 69.23 - 86.53: 120 Dihedral angle restraints: 77940 sinusoidal: 33660 harmonic: 44280 Sorted by residual: dihedral pdb=" CA GLU T 231 " pdb=" C GLU T 231 " pdb=" N LYS T 232 " pdb=" CA LYS T 232 " ideal model delta harmonic sigma weight residual 180.00 156.68 23.32 0 5.00e+00 4.00e-02 2.18e+01 dihedral pdb=" CA GLU d 231 " pdb=" C GLU d 231 " pdb=" N LYS d 232 " pdb=" CA LYS d 232 " ideal model delta harmonic sigma weight residual 180.00 156.68 23.32 0 5.00e+00 4.00e-02 2.17e+01 dihedral pdb=" CA GLU O 231 " pdb=" C GLU O 231 " pdb=" N LYS O 232 " pdb=" CA LYS O 232 " ideal model delta harmonic sigma weight residual 180.00 156.68 23.32 0 5.00e+00 4.00e-02 2.17e+01 ... (remaining 77937 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.064: 16060 0.064 - 0.128: 2647 0.128 - 0.192: 493 0.192 - 0.256: 0 0.256 - 0.320: 60 Chirality restraints: 19260 Sorted by residual: chirality pdb=" C4' RBF 0 301 " pdb=" C3' RBF 0 301 " pdb=" C5' RBF 0 301 " pdb=" O4' RBF 0 301 " both_signs ideal model delta sigma weight residual False -2.27 -2.59 0.32 2.00e-01 2.50e+01 2.56e+00 chirality pdb=" C4' RBF C 301 " pdb=" C3' RBF C 301 " pdb=" C5' RBF C 301 " pdb=" O4' RBF C 301 " both_signs ideal model delta sigma weight residual False -2.27 -2.59 0.32 2.00e-01 2.50e+01 2.54e+00 chirality pdb=" C4' RBF 6 301 " pdb=" C3' RBF 6 301 " pdb=" C5' RBF 6 301 " pdb=" O4' RBF 6 301 " both_signs ideal model delta sigma weight residual False -2.27 -2.59 0.32 2.00e-01 2.50e+01 2.54e+00 ... (remaining 19257 not shown) Planarity restraints: 22260 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS 5 96 " 0.023 5.00e-02 4.00e+02 3.50e-02 1.96e+00 pdb=" N PRO 5 97 " -0.061 5.00e-02 4.00e+02 pdb=" CA PRO 5 97 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO 5 97 " 0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS P 96 " -0.023 5.00e-02 4.00e+02 3.49e-02 1.95e+00 pdb=" N PRO P 97 " 0.060 5.00e-02 4.00e+02 pdb=" CA PRO P 97 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO P 97 " -0.019 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS x 96 " -0.023 5.00e-02 4.00e+02 3.49e-02 1.94e+00 pdb=" N PRO x 97 " 0.060 5.00e-02 4.00e+02 pdb=" CA PRO x 97 " -0.018 5.00e-02 4.00e+02 pdb=" CD PRO x 97 " -0.019 5.00e-02 4.00e+02 ... (remaining 22257 not shown) Histogram of nonbonded interaction distances: 2.31 - 2.83: 37823 2.83 - 3.35: 102027 3.35 - 3.86: 193241 3.86 - 4.38: 242278 4.38 - 4.90: 411612 Nonbonded interactions: 986981 Sorted by model distance: nonbonded pdb=" OE2 GLU c 150 " pdb=" NH1 ARG c 154 " model vdw 2.309 2.520 nonbonded pdb=" OE2 GLU i 150 " pdb=" NH1 ARG i 154 " model vdw 2.309 2.520 nonbonded pdb=" OE2 GLU B 150 " pdb=" NH1 ARG B 154 " model vdw 2.309 2.520 nonbonded pdb=" OE2 GLU m 150 " pdb=" NH1 ARG m 154 " model vdw 2.309 2.520 nonbonded pdb=" OE2 GLU T 150 " pdb=" NH1 ARG T 154 " model vdw 2.309 2.520 ... (remaining 986976 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: 2.280 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 17.020 Check model and map are aligned: 1.380 Set scattering table: 0.910 Process input model: 268.490 Find NCS groups from input model: 6.490 Set up NCS constraints: 1.570 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:12.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 310.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8251 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.067 129300 Z= 0.491 Angle : 0.755 6.168 174660 Z= 0.403 Chirality : 0.054 0.320 19260 Planarity : 0.004 0.035 22260 Dihedral : 13.702 86.532 49380 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 1.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.91 % Favored : 96.09 % Rotamer: Outliers : 0.44 % Allowed : 7.05 % Favored : 92.51 % 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: 0.35 (0.07), residues: 15360 helix: 2.56 (0.07), residues: 4980 sheet: -0.18 (0.08), residues: 3960 loop : -1.41 (0.06), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 45 HIS 0.001 0.001 HIS Y 50 PHE 0.010 0.002 PHE D 245 TYR 0.014 0.002 TYR d 47 ARG 0.005 0.001 ARG c 79 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1452 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1392 time to evaluate : 11.406 Fit side-chains REVERT: A 106 GLU cc_start: 0.7101 (tp30) cc_final: 0.6738 (tp30) REVERT: A 184 GLU cc_start: 0.6724 (tt0) cc_final: 0.6408 (mt-10) REVERT: B 1 MET cc_start: 0.6987 (ttm) cc_final: 0.6572 (mtp) REVERT: B 28 LYS cc_start: 0.8440 (ttmt) cc_final: 0.8206 (ttpt) REVERT: B 106 GLU cc_start: 0.7159 (tp30) cc_final: 0.6803 (tp30) REVERT: B 135 GLU cc_start: 0.8091 (tp30) cc_final: 0.7811 (mm-30) REVERT: B 192 ARG cc_start: 0.7743 (mpt90) cc_final: 0.7327 (mtt180) REVERT: C 106 GLU cc_start: 0.7092 (tp30) cc_final: 0.6783 (tp30) REVERT: C 113 GLU cc_start: 0.7558 (tt0) cc_final: 0.7215 (tt0) REVERT: C 154 ARG cc_start: 0.7784 (mtt90) cc_final: 0.7567 (mtt180) REVERT: D 1 MET cc_start: 0.6866 (ttm) cc_final: 0.6592 (mtp) REVERT: D 13 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6817 (mm-30) REVERT: D 17 GLN cc_start: 0.7863 (mt0) cc_final: 0.7546 (mt0) REVERT: D 106 GLU cc_start: 0.7166 (tp30) cc_final: 0.6764 (tp30) REVERT: D 113 GLU cc_start: 0.7539 (tt0) cc_final: 0.7288 (tt0) REVERT: D 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7608 (mtt-85) REVERT: D 161 LYS cc_start: 0.8217 (ttpp) cc_final: 0.8015 (ttmm) REVERT: D 188 GLU cc_start: 0.7561 (mm-30) cc_final: 0.7357 (mm-30) REVERT: D 189 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7464 (pt0) REVERT: D 192 ARG cc_start: 0.7674 (mpt90) cc_final: 0.7382 (mtt180) REVERT: E 1 MET cc_start: 0.6956 (ttm) cc_final: 0.6424 (ttm) REVERT: E 106 GLU cc_start: 0.7229 (tp30) cc_final: 0.6833 (tp30) REVERT: E 189 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7382 (pt0) REVERT: E 192 ARG cc_start: 0.7595 (mpt90) cc_final: 0.7205 (mtt180) REVERT: F 1 MET cc_start: 0.6954 (ttm) cc_final: 0.6418 (ttm) REVERT: F 106 GLU cc_start: 0.7227 (tp30) cc_final: 0.6836 (tp30) REVERT: F 189 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7385 (pt0) REVERT: F 192 ARG cc_start: 0.7594 (mpt90) cc_final: 0.7200 (mtt180) REVERT: G 106 GLU cc_start: 0.7102 (tp30) cc_final: 0.6740 (tp30) REVERT: G 184 GLU cc_start: 0.6724 (tt0) cc_final: 0.6407 (mt-10) REVERT: H 1 MET cc_start: 0.6986 (ttm) cc_final: 0.6576 (mtp) REVERT: H 28 LYS cc_start: 0.8440 (ttmt) cc_final: 0.8206 (ttpt) REVERT: H 106 GLU cc_start: 0.7160 (tp30) cc_final: 0.6803 (tp30) REVERT: H 135 GLU cc_start: 0.8090 (tp30) cc_final: 0.7812 (mm-30) REVERT: H 192 ARG cc_start: 0.7743 (mpt90) cc_final: 0.7324 (mtt180) REVERT: I 106 GLU cc_start: 0.7106 (tp30) cc_final: 0.6745 (tp30) REVERT: I 113 GLU cc_start: 0.7558 (tt0) cc_final: 0.7219 (tt0) REVERT: I 154 ARG cc_start: 0.7783 (mtt90) cc_final: 0.7565 (mtt180) REVERT: J 1 MET cc_start: 0.6869 (ttm) cc_final: 0.6589 (mtp) REVERT: J 13 GLU cc_start: 0.7041 (mm-30) cc_final: 0.6816 (mm-30) REVERT: J 17 GLN cc_start: 0.7863 (mt0) cc_final: 0.7563 (mt0) REVERT: J 106 GLU cc_start: 0.7167 (tp30) cc_final: 0.6709 (tp30) REVERT: J 113 GLU cc_start: 0.7537 (tt0) cc_final: 0.7286 (tt0) REVERT: J 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7605 (mtt-85) REVERT: J 161 LYS cc_start: 0.8217 (ttpp) cc_final: 0.8014 (ttmm) REVERT: J 188 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7357 (mm-30) REVERT: J 189 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7465 (pt0) REVERT: J 192 ARG cc_start: 0.7675 (mpt90) cc_final: 0.7384 (mtt180) REVERT: K 1 MET cc_start: 0.6868 (ttm) cc_final: 0.6593 (mtp) REVERT: K 13 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6815 (mm-30) REVERT: K 17 GLN cc_start: 0.7864 (mt0) cc_final: 0.7547 (mt0) REVERT: K 106 GLU cc_start: 0.7167 (tp30) cc_final: 0.6770 (tp30) REVERT: K 113 GLU cc_start: 0.7539 (tt0) cc_final: 0.7291 (tt0) REVERT: K 154 ARG cc_start: 0.7815 (mtt90) cc_final: 0.7603 (mtt-85) REVERT: K 161 LYS cc_start: 0.8218 (ttpp) cc_final: 0.8015 (ttmm) REVERT: K 188 GLU cc_start: 0.7555 (mm-30) cc_final: 0.7349 (mm-30) REVERT: K 189 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7465 (pt0) REVERT: K 192 ARG cc_start: 0.7675 (mpt90) cc_final: 0.7385 (mtt180) REVERT: L 1 MET cc_start: 0.6956 (ttm) cc_final: 0.6426 (ttm) REVERT: L 106 GLU cc_start: 0.7225 (tp30) cc_final: 0.6829 (tp30) REVERT: L 189 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7383 (pt0) REVERT: L 192 ARG cc_start: 0.7592 (mpt90) cc_final: 0.7202 (mtt180) REVERT: M 106 GLU cc_start: 0.7107 (tp30) cc_final: 0.6750 (tp30) REVERT: M 184 GLU cc_start: 0.6734 (tt0) cc_final: 0.6417 (mt-10) REVERT: N 1 MET cc_start: 0.6987 (ttm) cc_final: 0.6574 (mtp) REVERT: N 28 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8210 (ttpt) REVERT: N 106 GLU cc_start: 0.7164 (tp30) cc_final: 0.6807 (tp30) REVERT: N 135 GLU cc_start: 0.8091 (tp30) cc_final: 0.7813 (mm-30) REVERT: N 192 ARG cc_start: 0.7745 (mpt90) cc_final: 0.7325 (mtt180) REVERT: O 106 GLU cc_start: 0.7093 (tp30) cc_final: 0.6791 (tp30) REVERT: O 113 GLU cc_start: 0.7560 (tt0) cc_final: 0.7219 (tt0) REVERT: O 154 ARG cc_start: 0.7783 (mtt90) cc_final: 0.7569 (mtt180) REVERT: P 106 GLU cc_start: 0.7105 (tp30) cc_final: 0.6749 (tp30) REVERT: P 113 GLU cc_start: 0.7563 (tt0) cc_final: 0.7223 (tt0) REVERT: P 154 ARG cc_start: 0.7782 (mtt90) cc_final: 0.7567 (mtt180) REVERT: Q 1 MET cc_start: 0.6870 (ttm) cc_final: 0.6591 (mtp) REVERT: Q 13 GLU cc_start: 0.7040 (mm-30) cc_final: 0.6819 (mm-30) REVERT: Q 17 GLN cc_start: 0.7864 (mt0) cc_final: 0.7548 (mt0) REVERT: Q 106 GLU cc_start: 0.7152 (tp30) cc_final: 0.6696 (tp30) REVERT: Q 113 GLU cc_start: 0.7539 (tt0) cc_final: 0.7291 (tt0) REVERT: Q 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7607 (mtt-85) REVERT: Q 161 LYS cc_start: 0.8217 (ttpp) cc_final: 0.8016 (ttmm) REVERT: Q 188 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7346 (mm-30) REVERT: Q 189 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7465 (pt0) REVERT: Q 192 ARG cc_start: 0.7671 (mpt90) cc_final: 0.7382 (mtt180) REVERT: R 1 MET cc_start: 0.6953 (ttm) cc_final: 0.6422 (ttm) REVERT: R 106 GLU cc_start: 0.7225 (tp30) cc_final: 0.6833 (tp30) REVERT: R 189 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7384 (pt0) REVERT: R 192 ARG cc_start: 0.7595 (mpt90) cc_final: 0.7200 (mtt180) REVERT: S 106 GLU cc_start: 0.7109 (tp30) cc_final: 0.6750 (tp30) REVERT: S 184 GLU cc_start: 0.6728 (tt0) cc_final: 0.6411 (mt-10) REVERT: T 1 MET cc_start: 0.6984 (ttm) cc_final: 0.6571 (mtp) REVERT: T 28 LYS cc_start: 0.8441 (ttmt) cc_final: 0.8209 (ttpt) REVERT: T 106 GLU cc_start: 0.7166 (tp30) cc_final: 0.6809 (tp30) REVERT: T 135 GLU cc_start: 0.8094 (tp30) cc_final: 0.7812 (mm-30) REVERT: T 192 ARG cc_start: 0.7746 (mpt90) cc_final: 0.7326 (mtt180) REVERT: U 1 MET cc_start: 0.6952 (ttm) cc_final: 0.6420 (ttm) REVERT: U 106 GLU cc_start: 0.7219 (tp30) cc_final: 0.6830 (tp30) REVERT: U 189 GLU cc_start: 0.7612 (mm-30) cc_final: 0.7384 (pt0) REVERT: U 192 ARG cc_start: 0.7598 (mpt90) cc_final: 0.7205 (mtt180) REVERT: V 106 GLU cc_start: 0.7107 (tp30) cc_final: 0.6743 (tp30) REVERT: V 184 GLU cc_start: 0.6723 (tt0) cc_final: 0.6410 (mt-10) REVERT: W 1 MET cc_start: 0.6983 (ttm) cc_final: 0.6573 (mtp) REVERT: W 28 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8209 (ttpt) REVERT: W 106 GLU cc_start: 0.7163 (tp30) cc_final: 0.6806 (tp30) REVERT: W 135 GLU cc_start: 0.8090 (tp30) cc_final: 0.7792 (mm-30) REVERT: W 192 ARG cc_start: 0.7743 (mpt90) cc_final: 0.7323 (mtt180) REVERT: X 106 GLU cc_start: 0.7097 (tp30) cc_final: 0.6794 (tp30) REVERT: X 113 GLU cc_start: 0.7563 (tt0) cc_final: 0.7219 (tt0) REVERT: X 154 ARG cc_start: 0.7788 (mtt90) cc_final: 0.7567 (mtt180) REVERT: Y 1 MET cc_start: 0.6865 (ttm) cc_final: 0.6591 (mtp) REVERT: Y 13 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6819 (mm-30) REVERT: Y 17 GLN cc_start: 0.7866 (mt0) cc_final: 0.7547 (mt0) REVERT: Y 106 GLU cc_start: 0.7159 (tp30) cc_final: 0.6761 (tp30) REVERT: Y 113 GLU cc_start: 0.7537 (tt0) cc_final: 0.7286 (tt0) REVERT: Y 154 ARG cc_start: 0.7820 (mtt90) cc_final: 0.7609 (mtt-85) REVERT: Y 161 LYS cc_start: 0.8218 (ttpp) cc_final: 0.8015 (ttmm) REVERT: Y 188 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7354 (mm-30) REVERT: Y 189 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7466 (pt0) REVERT: Y 192 ARG cc_start: 0.7674 (mpt90) cc_final: 0.7386 (mtt180) REVERT: Z 106 GLU cc_start: 0.7106 (tp30) cc_final: 0.6749 (tp30) REVERT: Z 184 GLU cc_start: 0.6725 (tt0) cc_final: 0.6413 (mt-10) REVERT: 0 1 MET cc_start: 0.6984 (ttm) cc_final: 0.6571 (mtp) REVERT: 0 28 LYS cc_start: 0.8441 (ttmt) cc_final: 0.8209 (ttpt) REVERT: 0 106 GLU cc_start: 0.7165 (tp30) cc_final: 0.6811 (tp30) REVERT: 0 135 GLU cc_start: 0.8092 (tp30) cc_final: 0.7813 (mm-30) REVERT: 0 192 ARG cc_start: 0.7746 (mpt90) cc_final: 0.7329 (mtt180) REVERT: 1 106 GLU cc_start: 0.7104 (tp30) cc_final: 0.6748 (tp30) REVERT: 1 113 GLU cc_start: 0.7562 (tt0) cc_final: 0.7223 (tt0) REVERT: 1 154 ARG cc_start: 0.7784 (mtt90) cc_final: 0.7567 (mtt180) REVERT: 2 1 MET cc_start: 0.6868 (ttm) cc_final: 0.6591 (mtp) REVERT: 2 13 GLU cc_start: 0.7042 (mm-30) cc_final: 0.6821 (mm-30) REVERT: 2 17 GLN cc_start: 0.7863 (mt0) cc_final: 0.7546 (mt0) REVERT: 2 106 GLU cc_start: 0.7167 (tp30) cc_final: 0.6770 (tp30) REVERT: 2 113 GLU cc_start: 0.7540 (tt0) cc_final: 0.7291 (tt0) REVERT: 2 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7608 (mtt-85) REVERT: 2 161 LYS cc_start: 0.8219 (ttpp) cc_final: 0.8016 (ttmm) REVERT: 2 188 GLU cc_start: 0.7556 (mm-30) cc_final: 0.7351 (mm-30) REVERT: 2 189 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7468 (pt0) REVERT: 2 192 ARG cc_start: 0.7675 (mpt90) cc_final: 0.7384 (mtt180) REVERT: 3 1 MET cc_start: 0.6952 (ttm) cc_final: 0.6421 (ttm) REVERT: 3 106 GLU cc_start: 0.7222 (tp30) cc_final: 0.6831 (tp30) REVERT: 3 189 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7385 (pt0) REVERT: 3 192 ARG cc_start: 0.7595 (mpt90) cc_final: 0.7203 (mtt180) REVERT: 4 106 GLU cc_start: 0.7107 (tp30) cc_final: 0.6745 (tp30) REVERT: 4 113 GLU cc_start: 0.7559 (tt0) cc_final: 0.7220 (tt0) REVERT: 4 154 ARG cc_start: 0.7783 (mtt90) cc_final: 0.7566 (mtt180) REVERT: 5 1 MET cc_start: 0.6869 (ttm) cc_final: 0.6590 (mtp) REVERT: 5 13 GLU cc_start: 0.7039 (mm-30) cc_final: 0.6816 (mm-30) REVERT: 5 17 GLN cc_start: 0.7863 (mt0) cc_final: 0.7545 (mt0) REVERT: 5 106 GLU cc_start: 0.7167 (tp30) cc_final: 0.6763 (tp30) REVERT: 5 113 GLU cc_start: 0.7539 (tt0) cc_final: 0.7286 (tt0) REVERT: 5 154 ARG cc_start: 0.7819 (mtt90) cc_final: 0.7608 (mtt-85) REVERT: 5 161 LYS cc_start: 0.8220 (ttpp) cc_final: 0.8014 (ttmm) REVERT: 5 188 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7354 (mm-30) REVERT: 5 189 GLU cc_start: 0.7694 (mm-30) cc_final: 0.7463 (pt0) REVERT: 5 192 ARG cc_start: 0.7676 (mpt90) cc_final: 0.7385 (mtt180) REVERT: 6 1 MET cc_start: 0.6956 (ttm) cc_final: 0.6420 (ttm) REVERT: 6 106 GLU cc_start: 0.7227 (tp30) cc_final: 0.6831 (tp30) REVERT: 6 189 GLU cc_start: 0.7605 (mm-30) cc_final: 0.7378 (pt0) REVERT: 6 192 ARG cc_start: 0.7599 (mpt90) cc_final: 0.7201 (mtt180) REVERT: 7 106 GLU cc_start: 0.7100 (tp30) cc_final: 0.6738 (tp30) REVERT: 7 184 GLU cc_start: 0.6724 (tt0) cc_final: 0.6411 (mt-10) REVERT: 8 1 MET cc_start: 0.6987 (ttm) cc_final: 0.6573 (mtp) REVERT: 8 28 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8208 (ttpt) REVERT: 8 106 GLU cc_start: 0.7159 (tp30) cc_final: 0.6744 (tp30) REVERT: 8 135 GLU cc_start: 0.8091 (tp30) cc_final: 0.7814 (mm-30) REVERT: 8 192 ARG cc_start: 0.7742 (mpt90) cc_final: 0.7327 (mtt180) REVERT: 9 1 MET cc_start: 0.6870 (ttm) cc_final: 0.6596 (mtp) REVERT: 9 13 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6813 (mm-30) REVERT: 9 17 GLN cc_start: 0.7863 (mt0) cc_final: 0.7544 (mt0) REVERT: 9 106 GLU cc_start: 0.7160 (tp30) cc_final: 0.6761 (tp30) REVERT: 9 113 GLU cc_start: 0.7535 (tt0) cc_final: 0.7284 (tt0) REVERT: 9 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7607 (mtt-85) REVERT: 9 161 LYS cc_start: 0.8222 (ttpp) cc_final: 0.8020 (ttmm) REVERT: 9 188 GLU cc_start: 0.7561 (mm-30) cc_final: 0.7357 (mm-30) REVERT: 9 189 GLU cc_start: 0.7692 (mm-30) cc_final: 0.7468 (pt0) REVERT: 9 192 ARG cc_start: 0.7673 (mpt90) cc_final: 0.7386 (mtt180) REVERT: a 1 MET cc_start: 0.6946 (ttm) cc_final: 0.6419 (ttm) REVERT: a 106 GLU cc_start: 0.7220 (tp30) cc_final: 0.6827 (tp30) REVERT: a 189 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7384 (pt0) REVERT: a 192 ARG cc_start: 0.7595 (mpt90) cc_final: 0.7200 (mtt180) REVERT: b 106 GLU cc_start: 0.7106 (tp30) cc_final: 0.6743 (tp30) REVERT: b 184 GLU cc_start: 0.6726 (tt0) cc_final: 0.6409 (mt-10) REVERT: c 1 MET cc_start: 0.6983 (ttm) cc_final: 0.6572 (mtp) REVERT: c 28 LYS cc_start: 0.8445 (ttmt) cc_final: 0.8210 (ttpt) REVERT: c 106 GLU cc_start: 0.7165 (tp30) cc_final: 0.6807 (tp30) REVERT: c 135 GLU cc_start: 0.8093 (tp30) cc_final: 0.7814 (mm-30) REVERT: c 192 ARG cc_start: 0.7750 (mpt90) cc_final: 0.7328 (mtt180) REVERT: d 106 GLU cc_start: 0.7108 (tp30) cc_final: 0.6752 (tp30) REVERT: d 113 GLU cc_start: 0.7558 (tt0) cc_final: 0.7216 (tt0) REVERT: d 154 ARG cc_start: 0.7785 (mtt90) cc_final: 0.7565 (mtt180) REVERT: e 106 GLU cc_start: 0.7087 (tp30) cc_final: 0.6784 (tp30) REVERT: e 113 GLU cc_start: 0.7557 (tt0) cc_final: 0.7217 (tt0) REVERT: e 154 ARG cc_start: 0.7784 (mtt90) cc_final: 0.7564 (mtt180) REVERT: f 1 MET cc_start: 0.6869 (ttm) cc_final: 0.6592 (mtp) REVERT: f 13 GLU cc_start: 0.7038 (mm-30) cc_final: 0.6814 (mm-30) REVERT: f 17 GLN cc_start: 0.7863 (mt0) cc_final: 0.7545 (mt0) REVERT: f 106 GLU cc_start: 0.7159 (tp30) cc_final: 0.6758 (tp30) REVERT: f 113 GLU cc_start: 0.7535 (tt0) cc_final: 0.7285 (tt0) REVERT: f 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7608 (mtt-85) REVERT: f 161 LYS cc_start: 0.8224 (ttpp) cc_final: 0.8022 (ttmm) REVERT: f 188 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7357 (mm-30) REVERT: f 189 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7466 (pt0) REVERT: f 192 ARG cc_start: 0.7670 (mpt90) cc_final: 0.7386 (mtt180) REVERT: g 1 MET cc_start: 0.6945 (ttm) cc_final: 0.6418 (ttm) REVERT: g 106 GLU cc_start: 0.7224 (tp30) cc_final: 0.6830 (tp30) REVERT: g 189 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7385 (pt0) REVERT: g 192 ARG cc_start: 0.7601 (mpt90) cc_final: 0.7205 (mtt180) REVERT: h 106 GLU cc_start: 0.7107 (tp30) cc_final: 0.6744 (tp30) REVERT: h 184 GLU cc_start: 0.6725 (tt0) cc_final: 0.6408 (mt-10) REVERT: i 1 MET cc_start: 0.6981 (ttm) cc_final: 0.6571 (mtp) REVERT: i 28 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8209 (ttpt) REVERT: i 106 GLU cc_start: 0.7161 (tp30) cc_final: 0.6805 (tp30) REVERT: i 135 GLU cc_start: 0.8093 (tp30) cc_final: 0.7814 (mm-30) REVERT: i 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7327 (mtt180) REVERT: j 1 MET cc_start: 0.6863 (ttm) cc_final: 0.6589 (mtp) REVERT: j 13 GLU cc_start: 0.7035 (mm-30) cc_final: 0.6813 (mm-30) REVERT: j 17 GLN cc_start: 0.7868 (mt0) cc_final: 0.7546 (mt0) REVERT: j 106 GLU cc_start: 0.7165 (tp30) cc_final: 0.6761 (tp30) REVERT: j 113 GLU cc_start: 0.7536 (tt0) cc_final: 0.7287 (tt0) REVERT: j 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7607 (mtt-85) REVERT: j 161 LYS cc_start: 0.8218 (ttpp) cc_final: 0.8014 (ttmm) REVERT: j 188 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7354 (mm-30) REVERT: j 189 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7464 (pt0) REVERT: j 192 ARG cc_start: 0.7677 (mpt90) cc_final: 0.7387 (mtt180) REVERT: k 1 MET cc_start: 0.6948 (ttm) cc_final: 0.6418 (ttm) REVERT: k 106 GLU cc_start: 0.7223 (tp30) cc_final: 0.6833 (tp30) REVERT: k 189 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7383 (pt0) REVERT: k 192 ARG cc_start: 0.7599 (mpt90) cc_final: 0.7203 (mtt180) REVERT: l 106 GLU cc_start: 0.7108 (tp30) cc_final: 0.6744 (tp30) REVERT: l 184 GLU cc_start: 0.6725 (tt0) cc_final: 0.6410 (mt-10) REVERT: m 1 MET cc_start: 0.6985 (ttm) cc_final: 0.6571 (mtp) REVERT: m 28 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8210 (ttpt) REVERT: m 106 GLU cc_start: 0.7165 (tp30) cc_final: 0.6807 (tp30) REVERT: m 135 GLU cc_start: 0.8091 (tp30) cc_final: 0.7811 (mm-30) REVERT: m 192 ARG cc_start: 0.7742 (mpt90) cc_final: 0.7318 (mtt180) REVERT: n 106 GLU cc_start: 0.7106 (tp30) cc_final: 0.6749 (tp30) REVERT: n 113 GLU cc_start: 0.7561 (tt0) cc_final: 0.7218 (tt0) REVERT: n 154 ARG cc_start: 0.7788 (mtt90) cc_final: 0.7569 (mtt180) REVERT: o 1 MET cc_start: 0.6945 (ttm) cc_final: 0.6418 (ttm) REVERT: o 106 GLU cc_start: 0.7224 (tp30) cc_final: 0.6831 (tp30) REVERT: o 189 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7381 (pt0) REVERT: o 192 ARG cc_start: 0.7599 (mpt90) cc_final: 0.7205 (mtt180) REVERT: p 106 GLU cc_start: 0.7105 (tp30) cc_final: 0.6743 (tp30) REVERT: p 184 GLU cc_start: 0.6726 (tt0) cc_final: 0.6412 (mt-10) REVERT: q 1 MET cc_start: 0.6986 (ttm) cc_final: 0.6575 (mtp) REVERT: q 28 LYS cc_start: 0.8443 (ttmt) cc_final: 0.8209 (ttpt) REVERT: q 106 GLU cc_start: 0.7163 (tp30) cc_final: 0.6807 (tp30) REVERT: q 135 GLU cc_start: 0.8091 (tp30) cc_final: 0.7794 (mm-30) REVERT: q 192 ARG cc_start: 0.7747 (mpt90) cc_final: 0.7326 (mtt180) REVERT: r 106 GLU cc_start: 0.7104 (tp30) cc_final: 0.6749 (tp30) REVERT: r 113 GLU cc_start: 0.7560 (tt0) cc_final: 0.7218 (tt0) REVERT: r 154 ARG cc_start: 0.7780 (mtt90) cc_final: 0.7574 (mtt180) REVERT: s 1 MET cc_start: 0.6869 (ttm) cc_final: 0.6601 (mtp) REVERT: s 13 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6814 (mm-30) REVERT: s 17 GLN cc_start: 0.7862 (mt0) cc_final: 0.7544 (mt0) REVERT: s 106 GLU cc_start: 0.7164 (tp30) cc_final: 0.6764 (tp30) REVERT: s 113 GLU cc_start: 0.7537 (tt0) cc_final: 0.7286 (tt0) REVERT: s 154 ARG cc_start: 0.7819 (mtt90) cc_final: 0.7609 (mtt-85) REVERT: s 161 LYS cc_start: 0.8223 (ttpp) cc_final: 0.8020 (ttmm) REVERT: s 188 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7361 (mm-30) REVERT: s 189 GLU cc_start: 0.7691 (mm-30) cc_final: 0.7467 (pt0) REVERT: s 192 ARG cc_start: 0.7670 (mpt90) cc_final: 0.7383 (mtt180) REVERT: t 106 GLU cc_start: 0.7106 (tp30) cc_final: 0.6743 (tp30) REVERT: t 184 GLU cc_start: 0.6726 (tt0) cc_final: 0.6410 (mt-10) REVERT: u 1 MET cc_start: 0.6984 (ttm) cc_final: 0.6569 (mtp) REVERT: u 28 LYS cc_start: 0.8442 (ttmt) cc_final: 0.8209 (ttpt) REVERT: u 106 GLU cc_start: 0.7162 (tp30) cc_final: 0.6807 (tp30) REVERT: u 135 GLU cc_start: 0.8094 (tp30) cc_final: 0.7812 (mm-30) REVERT: u 192 ARG cc_start: 0.7746 (mpt90) cc_final: 0.7323 (mtt180) REVERT: v 106 GLU cc_start: 0.7108 (tp30) cc_final: 0.6752 (tp30) REVERT: v 113 GLU cc_start: 0.7561 (tt0) cc_final: 0.7217 (tt0) REVERT: v 154 ARG cc_start: 0.7788 (mtt90) cc_final: 0.7582 (mtt180) REVERT: w 1 MET cc_start: 0.6866 (ttm) cc_final: 0.6589 (mtp) REVERT: w 13 GLU cc_start: 0.7037 (mm-30) cc_final: 0.6817 (mm-30) REVERT: w 17 GLN cc_start: 0.7867 (mt0) cc_final: 0.7566 (mt0) REVERT: w 106 GLU cc_start: 0.7165 (tp30) cc_final: 0.6764 (tp30) REVERT: w 113 GLU cc_start: 0.7537 (tt0) cc_final: 0.7287 (tt0) REVERT: w 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7607 (mtt-85) REVERT: w 161 LYS cc_start: 0.8218 (ttpp) cc_final: 0.8014 (ttmm) REVERT: w 188 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7354 (mm-30) REVERT: w 189 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7466 (pt0) REVERT: w 192 ARG cc_start: 0.7675 (mpt90) cc_final: 0.7383 (mtt180) REVERT: x 1 MET cc_start: 0.6952 (ttm) cc_final: 0.6422 (ttm) REVERT: x 106 GLU cc_start: 0.7223 (tp30) cc_final: 0.6833 (tp30) REVERT: x 189 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7387 (pt0) REVERT: x 192 ARG cc_start: 0.7600 (mpt90) cc_final: 0.7206 (mtt180) outliers start: 60 outliers final: 56 residues processed: 1452 average time/residue: 2.4085 time to fit residues: 4617.0937 Evaluate side-chains 1052 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 996 time to evaluate : 11.140 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain C residue 174 THR Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain G residue 174 THR Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain I residue 174 THR Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain M residue 174 THR Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain P residue 174 THR Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain V residue 174 THR Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Z residue 174 THR Chi-restraints excluded: chain 1 residue 174 THR Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 4 residue 174 THR Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 7 residue 174 THR Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain b residue 174 THR Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain d residue 174 THR Chi-restraints excluded: chain e residue 174 THR Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain l residue 174 THR Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain n residue 174 THR Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain p residue 174 THR Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain r residue 174 THR Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain t residue 174 THR Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain v residue 174 THR Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain x residue 174 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1266 optimal weight: 6.9990 chunk 1136 optimal weight: 3.9990 chunk 630 optimal weight: 4.9990 chunk 388 optimal weight: 0.7980 chunk 766 optimal weight: 0.7980 chunk 607 optimal weight: 6.9990 chunk 1175 optimal weight: 6.9990 chunk 454 optimal weight: 7.9990 chunk 714 optimal weight: 9.9990 chunk 875 optimal weight: 4.9990 chunk 1362 optimal weight: 5.9990 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 179 ASN C 17 GLN C 21 ASN C 179 ASN D 179 ASN E 17 GLN F 17 GLN H 17 GLN H 179 ASN I 17 GLN I 21 ASN I 179 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN N 179 ASN O 17 GLN O 21 ASN O 179 ASN P 17 GLN P 21 ASN P 179 ASN Q 179 ASN R 17 GLN T 17 GLN T 179 ASN U 17 GLN W 17 GLN W 179 ASN X 17 GLN X 21 ASN X 179 ASN Y 179 ASN 0 17 GLN 0 179 ASN 1 17 GLN 1 21 ASN 1 179 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 4 179 ASN 5 179 ASN 6 17 GLN 8 17 GLN 8 179 ASN 9 179 ASN a 17 GLN c 17 GLN c 179 ASN d 17 GLN d 21 ASN d 179 ASN e 17 GLN e 21 ASN e 179 ASN f 179 ASN g 17 GLN i 17 GLN i 179 ASN j 179 ASN k 17 GLN m 17 GLN m 179 ASN n 17 GLN n 21 ASN n 179 ASN o 17 GLN q 17 GLN q 179 ASN r 17 GLN r 21 ASN r 179 ASN s 179 ASN u 17 GLN u 179 ASN v 17 GLN v 21 ASN v 179 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.0855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 129300 Z= 0.235 Angle : 0.551 5.178 174660 Z= 0.296 Chirality : 0.045 0.148 19260 Planarity : 0.004 0.031 22260 Dihedral : 6.846 39.225 17816 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 1.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.87 % Favored : 96.13 % Rotamer: Outliers : 1.07 % Allowed : 10.58 % Favored : 88.35 % 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: 0.62 (0.07), residues: 15360 helix: 2.82 (0.07), residues: 5040 sheet: -0.17 (0.08), residues: 4080 loop : -1.24 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 45 HIS 0.001 0.001 HIS G 50 PHE 0.009 0.002 PHE 4 36 TYR 0.012 0.001 TYR A 47 ARG 0.004 0.000 ARG Z 192 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1173 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1027 time to evaluate : 11.472 Fit side-chains REVERT: A 2 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7952 (mt-10) REVERT: A 106 GLU cc_start: 0.7058 (tp30) cc_final: 0.6696 (tp30) REVERT: A 253 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8617 (tp) REVERT: B 1 MET cc_start: 0.6897 (ttm) cc_final: 0.6360 (mtp) REVERT: B 28 LYS cc_start: 0.8381 (ttmt) cc_final: 0.8144 (ttpt) REVERT: B 106 GLU cc_start: 0.7074 (tp30) cc_final: 0.6855 (mm-30) REVERT: B 192 ARG cc_start: 0.7653 (mpt90) cc_final: 0.7298 (mtt180) REVERT: C 106 GLU cc_start: 0.6924 (tp30) cc_final: 0.6540 (tp30) REVERT: C 113 GLU cc_start: 0.7575 (tt0) cc_final: 0.7234 (tt0) REVERT: C 154 ARG cc_start: 0.7766 (mtt90) cc_final: 0.7539 (mmt180) REVERT: D 17 GLN cc_start: 0.7829 (mt0) cc_final: 0.7534 (mt0) REVERT: D 106 GLU cc_start: 0.7040 (tp30) cc_final: 0.6628 (tp30) REVERT: D 113 GLU cc_start: 0.7469 (tt0) cc_final: 0.7245 (tt0) REVERT: D 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7538 (mtt-85) REVERT: D 189 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7502 (pt0) REVERT: E 1 MET cc_start: 0.6860 (ttm) cc_final: 0.6231 (ttm) REVERT: E 106 GLU cc_start: 0.7019 (tp30) cc_final: 0.6648 (tp30) REVERT: E 189 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7379 (pt0) REVERT: E 192 ARG cc_start: 0.7586 (mpt90) cc_final: 0.7206 (mtt180) REVERT: F 1 MET cc_start: 0.6858 (ttm) cc_final: 0.6229 (ttm) REVERT: F 106 GLU cc_start: 0.7019 (tp30) cc_final: 0.6647 (tp30) REVERT: F 189 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7382 (pt0) REVERT: F 192 ARG cc_start: 0.7587 (mpt90) cc_final: 0.7202 (mtt180) REVERT: G 2 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7952 (mt-10) REVERT: G 106 GLU cc_start: 0.7059 (tp30) cc_final: 0.6698 (tp30) REVERT: G 253 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8615 (tp) REVERT: H 1 MET cc_start: 0.6897 (ttm) cc_final: 0.6392 (mtp) REVERT: H 28 LYS cc_start: 0.8380 (ttmt) cc_final: 0.8144 (ttpt) REVERT: H 106 GLU cc_start: 0.7072 (tp30) cc_final: 0.6854 (mm-30) REVERT: H 192 ARG cc_start: 0.7682 (mpt90) cc_final: 0.7324 (mtt180) REVERT: I 106 GLU cc_start: 0.6924 (tp30) cc_final: 0.6540 (tp30) REVERT: I 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7237 (tt0) REVERT: I 154 ARG cc_start: 0.7765 (mtt90) cc_final: 0.7537 (mmt180) REVERT: J 17 GLN cc_start: 0.7834 (mt0) cc_final: 0.7536 (mt0) REVERT: J 106 GLU cc_start: 0.7040 (tp30) cc_final: 0.6627 (tp30) REVERT: J 113 GLU cc_start: 0.7463 (tt0) cc_final: 0.7236 (tt0) REVERT: J 154 ARG cc_start: 0.7769 (mtt90) cc_final: 0.7536 (mtt-85) REVERT: J 189 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7504 (pt0) REVERT: K 17 GLN cc_start: 0.7837 (mt0) cc_final: 0.7543 (mt0) REVERT: K 106 GLU cc_start: 0.7042 (tp30) cc_final: 0.6634 (tp30) REVERT: K 113 GLU cc_start: 0.7465 (tt0) cc_final: 0.7241 (tt0) REVERT: K 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7535 (mtt-85) REVERT: L 1 MET cc_start: 0.6861 (ttm) cc_final: 0.6230 (ttm) REVERT: L 106 GLU cc_start: 0.7018 (tp30) cc_final: 0.6648 (tp30) REVERT: L 189 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7380 (pt0) REVERT: L 192 ARG cc_start: 0.7583 (mpt90) cc_final: 0.7201 (mtt180) REVERT: M 2 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7958 (mt-10) REVERT: M 106 GLU cc_start: 0.7058 (tp30) cc_final: 0.6701 (tp30) REVERT: M 253 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8617 (tp) REVERT: N 1 MET cc_start: 0.6893 (ttm) cc_final: 0.6361 (mtp) REVERT: N 28 LYS cc_start: 0.8382 (ttmt) cc_final: 0.8146 (ttpt) REVERT: N 106 GLU cc_start: 0.7077 (tp30) cc_final: 0.6860 (mm-30) REVERT: N 192 ARG cc_start: 0.7683 (mpt90) cc_final: 0.7323 (mtt180) REVERT: O 106 GLU cc_start: 0.6922 (tp30) cc_final: 0.6543 (tp30) REVERT: O 113 GLU cc_start: 0.7575 (tt0) cc_final: 0.7237 (tt0) REVERT: O 154 ARG cc_start: 0.7766 (mtt90) cc_final: 0.7542 (mmt180) REVERT: P 106 GLU cc_start: 0.6921 (tp30) cc_final: 0.6542 (tp30) REVERT: P 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7240 (tt0) REVERT: P 154 ARG cc_start: 0.7765 (mtt90) cc_final: 0.7542 (mmt180) REVERT: Q 13 GLU cc_start: 0.6798 (mm-30) cc_final: 0.6592 (mm-30) REVERT: Q 17 GLN cc_start: 0.7838 (mt0) cc_final: 0.7542 (mt0) REVERT: Q 106 GLU cc_start: 0.7042 (tp30) cc_final: 0.6632 (tp30) REVERT: Q 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7538 (mtt-85) REVERT: R 1 MET cc_start: 0.6857 (ttm) cc_final: 0.6226 (ttm) REVERT: R 106 GLU cc_start: 0.7017 (tp30) cc_final: 0.6647 (tp30) REVERT: R 189 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7379 (pt0) REVERT: R 192 ARG cc_start: 0.7587 (mpt90) cc_final: 0.7199 (mtt180) REVERT: S 2 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7954 (mt-10) REVERT: S 106 GLU cc_start: 0.7060 (tp30) cc_final: 0.6702 (tp30) REVERT: S 253 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8617 (tp) REVERT: T 1 MET cc_start: 0.6894 (ttm) cc_final: 0.6362 (mtp) REVERT: T 28 LYS cc_start: 0.8381 (ttmt) cc_final: 0.8144 (ttpt) REVERT: T 106 GLU cc_start: 0.7076 (tp30) cc_final: 0.6857 (mm-30) REVERT: T 192 ARG cc_start: 0.7685 (mpt90) cc_final: 0.7325 (mtt180) REVERT: U 1 MET cc_start: 0.6858 (ttm) cc_final: 0.6233 (ttm) REVERT: U 106 GLU cc_start: 0.7015 (tp30) cc_final: 0.6649 (tp30) REVERT: U 189 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7381 (pt0) REVERT: U 192 ARG cc_start: 0.7587 (mpt90) cc_final: 0.7206 (mtt180) REVERT: V 2 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7956 (mt-10) REVERT: V 106 GLU cc_start: 0.7060 (tp30) cc_final: 0.6698 (tp30) REVERT: V 253 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8618 (tp) REVERT: W 1 MET cc_start: 0.6889 (ttm) cc_final: 0.6356 (mtp) REVERT: W 28 LYS cc_start: 0.8382 (ttmt) cc_final: 0.8145 (ttpt) REVERT: W 106 GLU cc_start: 0.7079 (tp30) cc_final: 0.6861 (mm-30) REVERT: W 192 ARG cc_start: 0.7683 (mpt90) cc_final: 0.7325 (mtt180) REVERT: X 106 GLU cc_start: 0.6919 (tp30) cc_final: 0.6540 (tp30) REVERT: X 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7241 (tt0) REVERT: X 154 ARG cc_start: 0.7765 (mtt90) cc_final: 0.7537 (mmt180) REVERT: Y 13 GLU cc_start: 0.6799 (mm-30) cc_final: 0.6596 (mm-30) REVERT: Y 17 GLN cc_start: 0.7842 (mt0) cc_final: 0.7545 (mt0) REVERT: Y 28 LYS cc_start: 0.8414 (ttmt) cc_final: 0.8143 (ttmt) REVERT: Y 106 GLU cc_start: 0.7039 (tp30) cc_final: 0.6627 (tp30) REVERT: Y 113 GLU cc_start: 0.7464 (tt0) cc_final: 0.7237 (tt0) REVERT: Y 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7540 (mtt-85) REVERT: Y 189 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7505 (pt0) REVERT: Z 2 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7959 (mt-10) REVERT: Z 106 GLU cc_start: 0.7057 (tp30) cc_final: 0.6700 (tp30) REVERT: Z 253 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8617 (tp) REVERT: 0 1 MET cc_start: 0.6892 (ttm) cc_final: 0.6361 (mtp) REVERT: 0 28 LYS cc_start: 0.8381 (ttmt) cc_final: 0.8144 (ttpt) REVERT: 0 106 GLU cc_start: 0.7075 (tp30) cc_final: 0.6856 (mm-30) REVERT: 0 192 ARG cc_start: 0.7684 (mpt90) cc_final: 0.7328 (mtt180) REVERT: 1 106 GLU cc_start: 0.6915 (tp30) cc_final: 0.6538 (tp30) REVERT: 1 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7238 (tt0) REVERT: 1 154 ARG cc_start: 0.7765 (mtt90) cc_final: 0.7540 (mmt180) REVERT: 2 13 GLU cc_start: 0.6799 (mm-30) cc_final: 0.6593 (mm-30) REVERT: 2 17 GLN cc_start: 0.7843 (mt0) cc_final: 0.7545 (mt0) REVERT: 2 106 GLU cc_start: 0.7041 (tp30) cc_final: 0.6634 (tp30) REVERT: 2 113 GLU cc_start: 0.7466 (tt0) cc_final: 0.7240 (tt0) REVERT: 2 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7539 (mtt-85) REVERT: 3 1 MET cc_start: 0.6858 (ttm) cc_final: 0.6228 (ttm) REVERT: 3 106 GLU cc_start: 0.7017 (tp30) cc_final: 0.6647 (tp30) REVERT: 3 189 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7381 (pt0) REVERT: 3 192 ARG cc_start: 0.7585 (mpt90) cc_final: 0.7201 (mtt180) REVERT: 4 106 GLU cc_start: 0.6922 (tp30) cc_final: 0.6539 (tp30) REVERT: 4 113 GLU cc_start: 0.7573 (tt0) cc_final: 0.7236 (tt0) REVERT: 4 154 ARG cc_start: 0.7764 (mtt90) cc_final: 0.7537 (mmt180) REVERT: 5 13 GLU cc_start: 0.6804 (mm-30) cc_final: 0.6598 (mm-30) REVERT: 5 17 GLN cc_start: 0.7843 (mt0) cc_final: 0.7544 (mt0) REVERT: 5 106 GLU cc_start: 0.7040 (tp30) cc_final: 0.6628 (tp30) REVERT: 5 113 GLU cc_start: 0.7467 (tt0) cc_final: 0.7241 (tt0) REVERT: 5 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7538 (mtt-85) REVERT: 5 189 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7504 (pt0) REVERT: 6 1 MET cc_start: 0.6859 (ttm) cc_final: 0.6245 (ttm) REVERT: 6 106 GLU cc_start: 0.7018 (tp30) cc_final: 0.6646 (tp30) REVERT: 6 189 GLU cc_start: 0.7587 (mm-30) cc_final: 0.7375 (pt0) REVERT: 6 192 ARG cc_start: 0.7591 (mpt90) cc_final: 0.7202 (mtt180) REVERT: 7 2 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7955 (mt-10) REVERT: 7 106 GLU cc_start: 0.7056 (tp30) cc_final: 0.6696 (tp30) REVERT: 7 253 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8616 (tp) REVERT: 8 1 MET cc_start: 0.6896 (ttm) cc_final: 0.6361 (mtp) REVERT: 8 28 LYS cc_start: 0.8383 (ttmt) cc_final: 0.8146 (ttpt) REVERT: 8 106 GLU cc_start: 0.7064 (tp30) cc_final: 0.6842 (mm-30) REVERT: 8 192 ARG cc_start: 0.7681 (mpt90) cc_final: 0.7327 (mtt180) REVERT: 9 17 GLN cc_start: 0.7837 (mt0) cc_final: 0.7542 (mt0) REVERT: 9 28 LYS cc_start: 0.8411 (ttmt) cc_final: 0.8141 (ttmt) REVERT: 9 106 GLU cc_start: 0.7038 (tp30) cc_final: 0.6624 (tp30) REVERT: 9 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7538 (mtt-85) REVERT: a 1 MET cc_start: 0.6858 (ttm) cc_final: 0.6228 (ttm) REVERT: a 106 GLU cc_start: 0.7016 (tp30) cc_final: 0.6647 (tp30) REVERT: a 189 GLU cc_start: 0.7593 (mm-30) cc_final: 0.7377 (pt0) REVERT: a 192 ARG cc_start: 0.7586 (mpt90) cc_final: 0.7200 (mtt180) REVERT: b 2 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7955 (mt-10) REVERT: b 106 GLU cc_start: 0.7058 (tp30) cc_final: 0.6698 (tp30) REVERT: b 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8626 (tp) REVERT: c 1 MET cc_start: 0.6890 (ttm) cc_final: 0.6364 (mtp) REVERT: c 28 LYS cc_start: 0.8385 (ttmt) cc_final: 0.8147 (ttpt) REVERT: c 106 GLU cc_start: 0.7081 (tp30) cc_final: 0.6856 (mm-30) REVERT: c 192 ARG cc_start: 0.7686 (mpt90) cc_final: 0.7327 (mtt180) REVERT: d 106 GLU cc_start: 0.6920 (tp30) cc_final: 0.6543 (tp30) REVERT: d 113 GLU cc_start: 0.7575 (tt0) cc_final: 0.7237 (tt0) REVERT: d 154 ARG cc_start: 0.7766 (mtt90) cc_final: 0.7539 (mmt180) REVERT: e 106 GLU cc_start: 0.6920 (tp30) cc_final: 0.6541 (tp30) REVERT: e 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7238 (tt0) REVERT: e 154 ARG cc_start: 0.7765 (mtt90) cc_final: 0.7538 (mmt180) REVERT: f 13 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6585 (mm-30) REVERT: f 17 GLN cc_start: 0.7837 (mt0) cc_final: 0.7541 (mt0) REVERT: f 106 GLU cc_start: 0.7043 (tp30) cc_final: 0.6628 (tp30) REVERT: f 113 GLU cc_start: 0.7464 (tt0) cc_final: 0.7243 (tt0) REVERT: f 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7538 (mtt-85) REVERT: g 1 MET cc_start: 0.6857 (ttm) cc_final: 0.6228 (ttm) REVERT: g 106 GLU cc_start: 0.7020 (tp30) cc_final: 0.6651 (tp30) REVERT: g 189 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7380 (pt0) REVERT: g 192 ARG cc_start: 0.7591 (mpt90) cc_final: 0.7204 (mtt180) REVERT: h 2 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7954 (mt-10) REVERT: h 106 GLU cc_start: 0.7059 (tp30) cc_final: 0.6699 (tp30) REVERT: h 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8627 (tp) REVERT: i 1 MET cc_start: 0.6887 (ttm) cc_final: 0.6360 (mtp) REVERT: i 28 LYS cc_start: 0.8383 (ttmt) cc_final: 0.8148 (ttpt) REVERT: i 106 GLU cc_start: 0.7078 (tp30) cc_final: 0.6856 (mm-30) REVERT: i 192 ARG cc_start: 0.7678 (mpt90) cc_final: 0.7326 (mtt180) REVERT: j 13 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6585 (mm-30) REVERT: j 17 GLN cc_start: 0.7839 (mt0) cc_final: 0.7542 (mt0) REVERT: j 106 GLU cc_start: 0.7038 (tp30) cc_final: 0.6624 (tp30) REVERT: j 113 GLU cc_start: 0.7465 (tt0) cc_final: 0.7243 (tt0) REVERT: j 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7540 (mtt-85) REVERT: j 189 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7503 (pt0) REVERT: k 1 MET cc_start: 0.6856 (ttm) cc_final: 0.6226 (ttm) REVERT: k 106 GLU cc_start: 0.7017 (tp30) cc_final: 0.6651 (tp30) REVERT: k 189 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7380 (pt0) REVERT: k 192 ARG cc_start: 0.7591 (mpt90) cc_final: 0.7204 (mtt180) REVERT: l 2 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7956 (mt-10) REVERT: l 106 GLU cc_start: 0.7058 (tp30) cc_final: 0.6697 (tp30) REVERT: l 253 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8618 (tp) REVERT: m 1 MET cc_start: 0.6892 (ttm) cc_final: 0.6359 (mtp) REVERT: m 28 LYS cc_start: 0.8384 (ttmt) cc_final: 0.8147 (ttpt) REVERT: m 106 GLU cc_start: 0.7081 (tp30) cc_final: 0.6861 (mm-30) REVERT: m 192 ARG cc_start: 0.7684 (mpt90) cc_final: 0.7320 (mtt180) REVERT: n 106 GLU cc_start: 0.6916 (tp30) cc_final: 0.6539 (tp30) REVERT: n 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7242 (tt0) REVERT: n 154 ARG cc_start: 0.7764 (mtt90) cc_final: 0.7538 (mmt180) REVERT: o 1 MET cc_start: 0.6856 (ttm) cc_final: 0.6227 (ttm) REVERT: o 106 GLU cc_start: 0.7018 (tp30) cc_final: 0.6649 (tp30) REVERT: o 189 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7376 (pt0) REVERT: o 192 ARG cc_start: 0.7590 (mpt90) cc_final: 0.7204 (mtt180) REVERT: p 2 GLU cc_start: 0.8205 (OUTLIER) cc_final: 0.7956 (mt-10) REVERT: p 106 GLU cc_start: 0.7057 (tp30) cc_final: 0.6698 (tp30) REVERT: p 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8626 (tp) REVERT: q 1 MET cc_start: 0.6893 (ttm) cc_final: 0.6363 (mtp) REVERT: q 28 LYS cc_start: 0.8383 (ttmt) cc_final: 0.8148 (ttpt) REVERT: q 106 GLU cc_start: 0.7069 (tp30) cc_final: 0.6844 (mm-30) REVERT: q 192 ARG cc_start: 0.7684 (mpt90) cc_final: 0.7325 (mtt180) REVERT: r 106 GLU cc_start: 0.6919 (tp30) cc_final: 0.6542 (tp30) REVERT: r 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7239 (tt0) REVERT: r 154 ARG cc_start: 0.7761 (mtt90) cc_final: 0.7535 (mmt180) REVERT: s 17 GLN cc_start: 0.7836 (mt0) cc_final: 0.7542 (mt0) REVERT: s 106 GLU cc_start: 0.7041 (tp30) cc_final: 0.6626 (tp30) REVERT: s 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7539 (mtt-85) REVERT: t 2 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7957 (mt-10) REVERT: t 106 GLU cc_start: 0.7058 (tp30) cc_final: 0.6696 (tp30) REVERT: t 253 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8616 (tp) REVERT: u 1 MET cc_start: 0.6890 (ttm) cc_final: 0.6354 (mtp) REVERT: u 28 LYS cc_start: 0.8382 (ttmt) cc_final: 0.8146 (ttpt) REVERT: u 106 GLU cc_start: 0.7069 (tp30) cc_final: 0.6845 (mm-30) REVERT: u 192 ARG cc_start: 0.7655 (mpt90) cc_final: 0.7323 (mtt180) REVERT: v 106 GLU cc_start: 0.6918 (tp30) cc_final: 0.6542 (tp30) REVERT: v 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7239 (tt0) REVERT: v 154 ARG cc_start: 0.7763 (mtt90) cc_final: 0.7535 (mmt180) REVERT: w 13 GLU cc_start: 0.6789 (mm-30) cc_final: 0.6586 (mm-30) REVERT: w 17 GLN cc_start: 0.7838 (mt0) cc_final: 0.7540 (mt0) REVERT: w 106 GLU cc_start: 0.7040 (tp30) cc_final: 0.6624 (tp30) REVERT: w 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7541 (mtt-85) REVERT: w 189 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7503 (pt0) REVERT: x 1 MET cc_start: 0.6859 (ttm) cc_final: 0.6233 (ttm) REVERT: x 106 GLU cc_start: 0.7019 (tp30) cc_final: 0.6652 (tp30) REVERT: x 189 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7383 (pt0) REVERT: x 192 ARG cc_start: 0.7590 (mpt90) cc_final: 0.7207 (mtt180) outliers start: 146 outliers final: 64 residues processed: 1161 average time/residue: 2.3042 time to fit residues: 3572.3504 Evaluate side-chains 966 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 878 time to evaluate : 11.095 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 GLU Chi-restraints excluded: chain A residue 124 GLU Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain C residue 174 THR Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain G residue 2 GLU Chi-restraints excluded: chain G residue 124 GLU Chi-restraints excluded: chain G residue 174 THR Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain I residue 174 THR Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 124 GLU Chi-restraints excluded: chain M residue 174 THR Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain P residue 174 THR Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain S residue 2 GLU Chi-restraints excluded: chain S residue 124 GLU Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 124 GLU Chi-restraints excluded: chain V residue 174 THR Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 124 GLU Chi-restraints excluded: chain Z residue 174 THR Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 1 residue 174 THR Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 4 residue 174 THR Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 7 residue 2 GLU Chi-restraints excluded: chain 7 residue 124 GLU Chi-restraints excluded: chain 7 residue 174 THR Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain b residue 2 GLU Chi-restraints excluded: chain b residue 124 GLU Chi-restraints excluded: chain b residue 174 THR Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain d residue 174 THR Chi-restraints excluded: chain e residue 174 THR Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 124 GLU Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 124 GLU Chi-restraints excluded: chain l residue 174 THR Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain n residue 174 THR Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 124 GLU Chi-restraints excluded: chain p residue 174 THR Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain r residue 174 THR Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain t residue 2 GLU Chi-restraints excluded: chain t residue 124 GLU Chi-restraints excluded: chain t residue 174 THR Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain v residue 174 THR Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain x residue 174 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 757 optimal weight: 5.9990 chunk 422 optimal weight: 6.9990 chunk 1133 optimal weight: 6.9990 chunk 927 optimal weight: 3.9990 chunk 375 optimal weight: 6.9990 chunk 1364 optimal weight: 0.0370 chunk 1474 optimal weight: 5.9990 chunk 1215 optimal weight: 8.9990 chunk 1353 optimal weight: 1.9990 chunk 465 optimal weight: 2.9990 chunk 1094 optimal weight: 1.9990 overall best weight: 2.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN B 179 ASN C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN H 17 GLN H 179 ASN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN N 179 ASN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN T 17 GLN T 179 ASN U 17 GLN W 17 GLN W 179 ASN X 17 GLN X 21 ASN Y 179 ASN 0 17 GLN 0 179 ASN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 8 17 GLN 8 179 ASN 9 179 ASN a 17 GLN c 17 GLN c 179 ASN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN i 17 GLN i 179 ASN j 179 ASN k 17 GLN m 17 GLN m 179 ASN n 17 GLN n 21 ASN o 17 GLN q 17 GLN q 179 ASN r 17 GLN r 21 ASN s 179 ASN u 17 GLN u 179 ASN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.1160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 129300 Z= 0.182 Angle : 0.498 4.934 174660 Z= 0.268 Chirality : 0.043 0.144 19260 Planarity : 0.003 0.030 22260 Dihedral : 6.369 37.542 17808 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 1.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 1.49 % Allowed : 11.29 % Favored : 87.22 % 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: 0.87 (0.07), residues: 15360 helix: 3.05 (0.07), residues: 5040 sheet: -0.15 (0.08), residues: 4080 loop : -1.03 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 6 45 HIS 0.001 0.000 HIS u 50 PHE 0.007 0.001 PHE 8 36 TYR 0.009 0.001 TYR V 47 ARG 0.006 0.000 ARG t 192 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1192 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 989 time to evaluate : 9.989 Fit side-chains REVERT: A 2 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7959 (mt-10) REVERT: B 1 MET cc_start: 0.6817 (ttm) cc_final: 0.6299 (mtp) REVERT: B 106 GLU cc_start: 0.6996 (tp30) cc_final: 0.6792 (mm-30) REVERT: B 192 ARG cc_start: 0.7652 (mpt90) cc_final: 0.7356 (mtt180) REVERT: C 106 GLU cc_start: 0.6846 (tp30) cc_final: 0.6438 (tp30) REVERT: C 113 GLU cc_start: 0.7574 (tt0) cc_final: 0.7241 (tt0) REVERT: C 154 ARG cc_start: 0.7760 (mtt90) cc_final: 0.7467 (mmt180) REVERT: D 154 ARG cc_start: 0.7768 (mtt90) cc_final: 0.7558 (mtt-85) REVERT: E 1 MET cc_start: 0.6839 (ttm) cc_final: 0.6215 (ttm) REVERT: E 106 GLU cc_start: 0.6960 (tp30) cc_final: 0.6580 (tp30) REVERT: E 189 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7333 (pt0) REVERT: E 192 ARG cc_start: 0.7539 (mpt90) cc_final: 0.7196 (mtt180) REVERT: F 1 MET cc_start: 0.6844 (ttm) cc_final: 0.6215 (ttm) REVERT: F 106 GLU cc_start: 0.6959 (tp30) cc_final: 0.6579 (tp30) REVERT: F 189 GLU cc_start: 0.7548 (mm-30) cc_final: 0.7335 (pt0) REVERT: F 192 ARG cc_start: 0.7538 (mpt90) cc_final: 0.7192 (mtt180) REVERT: G 2 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7960 (mt-10) REVERT: H 1 MET cc_start: 0.6819 (ttm) cc_final: 0.6307 (mtp) REVERT: H 106 GLU cc_start: 0.6993 (tp30) cc_final: 0.6790 (mm-30) REVERT: H 192 ARG cc_start: 0.7702 (mpt90) cc_final: 0.7398 (mtt180) REVERT: I 106 GLU cc_start: 0.6845 (tp30) cc_final: 0.6438 (tp30) REVERT: I 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7243 (tt0) REVERT: I 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7465 (mmt180) REVERT: J 154 ARG cc_start: 0.7766 (mtt90) cc_final: 0.7557 (mtt-85) REVERT: K 28 LYS cc_start: 0.8390 (ttmt) cc_final: 0.8119 (ttmt) REVERT: K 154 ARG cc_start: 0.7766 (mtt90) cc_final: 0.7558 (mtt-85) REVERT: L 1 MET cc_start: 0.6841 (ttm) cc_final: 0.6235 (ttm) REVERT: L 106 GLU cc_start: 0.6958 (tp30) cc_final: 0.6576 (tp30) REVERT: L 189 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7333 (pt0) REVERT: L 192 ARG cc_start: 0.7535 (mpt90) cc_final: 0.7191 (mtt180) REVERT: M 2 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7964 (mt-10) REVERT: N 1 MET cc_start: 0.6817 (ttm) cc_final: 0.6309 (mtp) REVERT: N 106 GLU cc_start: 0.6997 (tp30) cc_final: 0.6796 (mm-30) REVERT: N 192 ARG cc_start: 0.7705 (mpt90) cc_final: 0.7394 (mtt180) REVERT: O 106 GLU cc_start: 0.6842 (tp30) cc_final: 0.6436 (tp30) REVERT: O 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7242 (tt0) REVERT: O 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7550 (mmt180) REVERT: P 106 GLU cc_start: 0.6840 (tp30) cc_final: 0.6435 (tp30) REVERT: P 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7244 (tt0) REVERT: P 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7468 (mmt180) REVERT: Q 28 LYS cc_start: 0.8392 (ttmt) cc_final: 0.8166 (ttmm) REVERT: Q 113 GLU cc_start: 0.7467 (tt0) cc_final: 0.7258 (tt0) REVERT: Q 154 ARG cc_start: 0.7768 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: R 1 MET cc_start: 0.6837 (ttm) cc_final: 0.6229 (ttm) REVERT: R 106 GLU cc_start: 0.6957 (tp30) cc_final: 0.6576 (tp30) REVERT: R 189 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7332 (pt0) REVERT: R 192 ARG cc_start: 0.7537 (mpt90) cc_final: 0.7189 (mtt180) REVERT: S 2 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7958 (mt-10) REVERT: T 1 MET cc_start: 0.6817 (ttm) cc_final: 0.6301 (mtp) REVERT: T 106 GLU cc_start: 0.6997 (tp30) cc_final: 0.6793 (mm-30) REVERT: T 192 ARG cc_start: 0.7705 (mpt90) cc_final: 0.7396 (mtt180) REVERT: U 1 MET cc_start: 0.6842 (ttm) cc_final: 0.6235 (ttm) REVERT: U 106 GLU cc_start: 0.6954 (tp30) cc_final: 0.6580 (tp30) REVERT: U 189 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7334 (pt0) REVERT: U 192 ARG cc_start: 0.7539 (mpt90) cc_final: 0.7196 (mtt180) REVERT: V 2 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: W 1 MET cc_start: 0.6814 (ttm) cc_final: 0.6299 (mtp) REVERT: W 106 GLU cc_start: 0.6999 (tp30) cc_final: 0.6799 (mm-30) REVERT: W 192 ARG cc_start: 0.7701 (mpt90) cc_final: 0.7391 (mtt180) REVERT: X 106 GLU cc_start: 0.6837 (tp30) cc_final: 0.6436 (tp30) REVERT: X 113 GLU cc_start: 0.7579 (tt0) cc_final: 0.7247 (tt0) REVERT: X 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7460 (mmt180) REVERT: Y 28 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8123 (ttmp) REVERT: Y 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: Z 2 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7962 (mt-10) REVERT: 0 1 MET cc_start: 0.6817 (ttm) cc_final: 0.6300 (mtp) REVERT: 0 106 GLU cc_start: 0.6997 (tp30) cc_final: 0.6793 (mm-30) REVERT: 0 192 ARG cc_start: 0.7701 (mpt90) cc_final: 0.7396 (mtt180) REVERT: 1 106 GLU cc_start: 0.6838 (tp30) cc_final: 0.6434 (tp30) REVERT: 1 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7243 (tt0) REVERT: 1 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7467 (mmt180) REVERT: 2 28 LYS cc_start: 0.8390 (ttmt) cc_final: 0.8161 (ttmm) REVERT: 2 154 ARG cc_start: 0.7769 (mtt90) cc_final: 0.7562 (mtt-85) REVERT: 3 1 MET cc_start: 0.6838 (ttm) cc_final: 0.6232 (ttm) REVERT: 3 106 GLU cc_start: 0.6957 (tp30) cc_final: 0.6577 (tp30) REVERT: 3 189 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7333 (pt0) REVERT: 3 192 ARG cc_start: 0.7537 (mpt90) cc_final: 0.7193 (mtt180) REVERT: 4 106 GLU cc_start: 0.6842 (tp30) cc_final: 0.6435 (tp30) REVERT: 4 113 GLU cc_start: 0.7573 (tt0) cc_final: 0.7241 (tt0) REVERT: 4 154 ARG cc_start: 0.7758 (mtt90) cc_final: 0.7464 (mmt180) REVERT: 5 28 LYS cc_start: 0.8389 (ttmt) cc_final: 0.8158 (ttmm) REVERT: 5 154 ARG cc_start: 0.7769 (mtt90) cc_final: 0.7558 (mtt-85) REVERT: 6 1 MET cc_start: 0.6845 (ttm) cc_final: 0.6236 (ttm) REVERT: 6 106 GLU cc_start: 0.6958 (tp30) cc_final: 0.6576 (tp30) REVERT: 6 189 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7329 (pt0) REVERT: 6 192 ARG cc_start: 0.7542 (mpt90) cc_final: 0.7192 (mtt180) REVERT: 7 2 GLU cc_start: 0.8232 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: 8 1 MET cc_start: 0.6819 (ttm) cc_final: 0.6306 (mtp) REVERT: 8 106 GLU cc_start: 0.6997 (tp30) cc_final: 0.6793 (mm-30) REVERT: 8 192 ARG cc_start: 0.7698 (mpt90) cc_final: 0.7396 (mtt180) REVERT: 9 28 LYS cc_start: 0.8385 (ttmt) cc_final: 0.8160 (ttmm) REVERT: 9 154 ARG cc_start: 0.7768 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: a 1 MET cc_start: 0.6838 (ttm) cc_final: 0.6235 (ttm) REVERT: a 106 GLU cc_start: 0.6956 (tp30) cc_final: 0.6577 (tp30) REVERT: a 189 GLU cc_start: 0.7551 (mm-30) cc_final: 0.7331 (pt0) REVERT: a 192 ARG cc_start: 0.7536 (mpt90) cc_final: 0.7191 (mtt180) REVERT: b 2 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: c 1 MET cc_start: 0.6812 (ttm) cc_final: 0.6302 (mtp) REVERT: c 106 GLU cc_start: 0.7003 (tp30) cc_final: 0.6798 (mm-30) REVERT: c 192 ARG cc_start: 0.7708 (mpt90) cc_final: 0.7399 (mtt180) REVERT: d 106 GLU cc_start: 0.6843 (tp30) cc_final: 0.6438 (tp30) REVERT: d 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7244 (tt0) REVERT: d 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7463 (mmt180) REVERT: e 106 GLU cc_start: 0.6839 (tp30) cc_final: 0.6435 (tp30) REVERT: e 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7246 (tt0) REVERT: e 154 ARG cc_start: 0.7758 (mtt90) cc_final: 0.7545 (mmt180) REVERT: f 154 ARG cc_start: 0.7768 (mtt90) cc_final: 0.7559 (mtt-85) REVERT: g 1 MET cc_start: 0.6834 (ttm) cc_final: 0.6230 (ttm) REVERT: g 106 GLU cc_start: 0.6962 (tp30) cc_final: 0.6581 (tp30) REVERT: g 189 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7332 (pt0) REVERT: g 192 ARG cc_start: 0.7542 (mpt90) cc_final: 0.7196 (mtt180) REVERT: h 2 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: i 1 MET cc_start: 0.6810 (ttm) cc_final: 0.6301 (mtp) REVERT: i 106 GLU cc_start: 0.6998 (tp30) cc_final: 0.6794 (mm-30) REVERT: i 192 ARG cc_start: 0.7701 (mpt90) cc_final: 0.7398 (mtt180) REVERT: j 28 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8162 (ttmm) REVERT: j 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: k 1 MET cc_start: 0.6833 (ttm) cc_final: 0.6228 (ttm) REVERT: k 106 GLU cc_start: 0.6954 (tp30) cc_final: 0.6579 (tp30) REVERT: k 189 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7334 (pt0) REVERT: k 192 ARG cc_start: 0.7542 (mpt90) cc_final: 0.7194 (mtt180) REVERT: l 2 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7965 (mt-10) REVERT: m 1 MET cc_start: 0.6818 (ttm) cc_final: 0.6301 (mtp) REVERT: m 106 GLU cc_start: 0.7000 (tp30) cc_final: 0.6796 (mm-30) REVERT: m 192 ARG cc_start: 0.7701 (mpt90) cc_final: 0.7388 (mtt180) REVERT: n 106 GLU cc_start: 0.6839 (tp30) cc_final: 0.6437 (tp30) REVERT: n 113 GLU cc_start: 0.7579 (tt0) cc_final: 0.7246 (tt0) REVERT: n 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7460 (mmt180) REVERT: o 1 MET cc_start: 0.6842 (ttm) cc_final: 0.6214 (ttm) REVERT: o 106 GLU cc_start: 0.6960 (tp30) cc_final: 0.6579 (tp30) REVERT: o 189 GLU cc_start: 0.7553 (mm-30) cc_final: 0.7330 (pt0) REVERT: o 192 ARG cc_start: 0.7543 (mpt90) cc_final: 0.7196 (mtt180) REVERT: p 2 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7963 (mt-10) REVERT: q 1 MET cc_start: 0.6817 (ttm) cc_final: 0.6301 (mtp) REVERT: q 106 GLU cc_start: 0.7002 (tp30) cc_final: 0.6798 (mm-30) REVERT: q 192 ARG cc_start: 0.7705 (mpt90) cc_final: 0.7397 (mtt180) REVERT: r 106 GLU cc_start: 0.6840 (tp30) cc_final: 0.6437 (tp30) REVERT: r 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7246 (tt0) REVERT: r 154 ARG cc_start: 0.7755 (mtt90) cc_final: 0.7541 (mmt180) REVERT: s 154 ARG cc_start: 0.7769 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: t 2 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7964 (mt-10) REVERT: u 1 MET cc_start: 0.6815 (ttm) cc_final: 0.6300 (mtp) REVERT: u 106 GLU cc_start: 0.6997 (tp30) cc_final: 0.6793 (mm-30) REVERT: u 192 ARG cc_start: 0.7649 (mpt90) cc_final: 0.7355 (mtt180) REVERT: v 106 GLU cc_start: 0.6840 (tp30) cc_final: 0.6439 (tp30) REVERT: v 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7245 (tt0) REVERT: v 154 ARG cc_start: 0.7755 (mtt90) cc_final: 0.7541 (mmt180) REVERT: w 28 LYS cc_start: 0.8388 (ttmt) cc_final: 0.8119 (ttmt) REVERT: w 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7563 (mtt-85) REVERT: x 1 MET cc_start: 0.6835 (ttm) cc_final: 0.6233 (ttm) REVERT: x 106 GLU cc_start: 0.6957 (tp30) cc_final: 0.6581 (tp30) REVERT: x 189 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7337 (pt0) REVERT: x 192 ARG cc_start: 0.7540 (mpt90) cc_final: 0.7197 (mtt180) outliers start: 203 outliers final: 144 residues processed: 1167 average time/residue: 2.1749 time to fit residues: 3440.4612 Evaluate side-chains 1014 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 858 time to evaluate : 11.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 GLU Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 174 THR Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain G residue 2 GLU Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 174 THR Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain M residue 2 GLU Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 174 THR Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain S residue 2 GLU Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 2 GLU Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 174 THR Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 98 ASN Chi-restraints excluded: chain 4 residue 174 THR Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 7 residue 2 GLU Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 2 GLU Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 174 THR Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 174 THR Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain h residue 2 GLU Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 2 GLU Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 174 THR Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 174 THR Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain t residue 2 GLU Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 174 THR Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1348 optimal weight: 0.6980 chunk 1025 optimal weight: 8.9990 chunk 708 optimal weight: 7.9990 chunk 151 optimal weight: 3.9990 chunk 651 optimal weight: 4.9990 chunk 916 optimal weight: 0.6980 chunk 1369 optimal weight: 2.9990 chunk 1449 optimal weight: 10.0000 chunk 715 optimal weight: 2.9990 chunk 1297 optimal weight: 10.0000 chunk 390 optimal weight: 5.9990 overall best weight: 2.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 21 ASN D 179 ASN E 17 GLN F 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN O 21 ASN P 21 ASN Q 179 ASN R 17 GLN U 17 GLN X 21 ASN Y 179 ASN 1 21 ASN 2 179 ASN 3 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 9 179 ASN a 17 GLN d 21 ASN e 21 ASN f 179 ASN g 17 GLN j 179 ASN k 17 GLN n 21 ASN o 17 GLN r 21 ASN s 179 ASN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.1253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 129300 Z= 0.185 Angle : 0.497 4.865 174660 Z= 0.268 Chirality : 0.043 0.144 19260 Planarity : 0.003 0.030 22260 Dihedral : 6.212 35.932 17796 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 2.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 2.25 % Allowed : 12.63 % Favored : 85.12 % 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: 0.96 (0.07), residues: 15360 helix: 3.15 (0.07), residues: 5040 sheet: -0.15 (0.08), residues: 4080 loop : -0.96 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP f 45 HIS 0.001 0.000 HIS H 50 PHE 0.007 0.001 PHE B 36 TYR 0.009 0.001 TYR G 47 ARG 0.008 0.000 ARG t 192 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1216 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 909 time to evaluate : 11.329 Fit side-chains REVERT: A 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8627 (tp) REVERT: B 1 MET cc_start: 0.6820 (ttm) cc_final: 0.6297 (mtp) REVERT: B 98 ASN cc_start: 0.8257 (OUTLIER) cc_final: 0.7860 (p0) REVERT: B 192 ARG cc_start: 0.7657 (mpt90) cc_final: 0.7361 (mtt180) REVERT: C 106 GLU cc_start: 0.6858 (tp30) cc_final: 0.6501 (tp30) REVERT: C 113 GLU cc_start: 0.7572 (tt0) cc_final: 0.7246 (tt0) REVERT: C 154 ARG cc_start: 0.7757 (mtt90) cc_final: 0.7454 (mmt180) REVERT: C 192 ARG cc_start: 0.7753 (mpt90) cc_final: 0.7471 (mtt180) REVERT: D 1 MET cc_start: 0.6766 (ttm) cc_final: 0.6538 (mtp) REVERT: D 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7551 (mtt-85) REVERT: E 1 MET cc_start: 0.6903 (ttm) cc_final: 0.6311 (ttm) REVERT: E 106 GLU cc_start: 0.6970 (tp30) cc_final: 0.6591 (tp30) REVERT: E 186 ARG cc_start: 0.7176 (OUTLIER) cc_final: 0.6908 (mtm180) REVERT: E 192 ARG cc_start: 0.7573 (mpt90) cc_final: 0.7255 (mtt180) REVERT: F 1 MET cc_start: 0.6894 (ttm) cc_final: 0.6298 (ttm) REVERT: F 106 GLU cc_start: 0.6970 (tp30) cc_final: 0.6590 (tp30) REVERT: F 186 ARG cc_start: 0.7175 (OUTLIER) cc_final: 0.6906 (mtm180) REVERT: F 192 ARG cc_start: 0.7571 (mpt90) cc_final: 0.7216 (mtt180) REVERT: G 253 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8627 (tp) REVERT: H 98 ASN cc_start: 0.8256 (OUTLIER) cc_final: 0.7859 (p0) REVERT: H 192 ARG cc_start: 0.7717 (mpt90) cc_final: 0.7398 (mtt180) REVERT: I 106 GLU cc_start: 0.6858 (tp30) cc_final: 0.6502 (tp30) REVERT: I 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7251 (tt0) REVERT: I 154 ARG cc_start: 0.7755 (mtt90) cc_final: 0.7451 (mmt180) REVERT: I 192 ARG cc_start: 0.7749 (mpt90) cc_final: 0.7468 (mtt180) REVERT: J 28 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8158 (ttmm) REVERT: J 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7551 (mtt-85) REVERT: K 1 MET cc_start: 0.6831 (ttm) cc_final: 0.6584 (mtp) REVERT: K 28 LYS cc_start: 0.8396 (ttmt) cc_final: 0.8161 (ttmm) REVERT: K 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7553 (mtt-85) REVERT: K 188 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7353 (mm-30) REVERT: L 1 MET cc_start: 0.6906 (ttm) cc_final: 0.6313 (ttm) REVERT: L 106 GLU cc_start: 0.6968 (tp30) cc_final: 0.6587 (tp30) REVERT: L 186 ARG cc_start: 0.7178 (OUTLIER) cc_final: 0.6908 (mtm180) REVERT: L 192 ARG cc_start: 0.7569 (mpt90) cc_final: 0.7251 (mtt180) REVERT: M 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8627 (tp) REVERT: N 1 MET cc_start: 0.6809 (ttm) cc_final: 0.6294 (mtp) REVERT: N 98 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7865 (p0) REVERT: N 192 ARG cc_start: 0.7723 (mpt90) cc_final: 0.7429 (mtt180) REVERT: O 106 GLU cc_start: 0.6857 (tp30) cc_final: 0.6505 (tp30) REVERT: O 113 GLU cc_start: 0.7575 (tt0) cc_final: 0.7247 (tt0) REVERT: O 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7454 (mmt180) REVERT: O 192 ARG cc_start: 0.7756 (mpt90) cc_final: 0.7472 (mtt180) REVERT: P 106 GLU cc_start: 0.6855 (tp30) cc_final: 0.6502 (tp30) REVERT: P 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7249 (tt0) REVERT: P 154 ARG cc_start: 0.7757 (mtt90) cc_final: 0.7456 (mmt180) REVERT: P 192 ARG cc_start: 0.7757 (mpt90) cc_final: 0.7467 (mtt180) REVERT: Q 28 LYS cc_start: 0.8397 (ttmt) cc_final: 0.8162 (ttmm) REVERT: Q 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7554 (mtt-85) REVERT: R 1 MET cc_start: 0.6891 (ttm) cc_final: 0.6401 (ttm) REVERT: R 106 GLU cc_start: 0.6968 (tp30) cc_final: 0.6586 (tp30) REVERT: R 186 ARG cc_start: 0.7175 (OUTLIER) cc_final: 0.6904 (mtm180) REVERT: R 192 ARG cc_start: 0.7572 (mpt90) cc_final: 0.7249 (mtt180) REVERT: S 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8627 (tp) REVERT: T 1 MET cc_start: 0.6819 (ttm) cc_final: 0.6298 (mtp) REVERT: T 98 ASN cc_start: 0.8258 (OUTLIER) cc_final: 0.7861 (p0) REVERT: T 192 ARG cc_start: 0.7723 (mpt90) cc_final: 0.7430 (mtt180) REVERT: U 1 MET cc_start: 0.6903 (ttm) cc_final: 0.6313 (ttm) REVERT: U 106 GLU cc_start: 0.6967 (tp30) cc_final: 0.6592 (tp30) REVERT: U 186 ARG cc_start: 0.7172 (OUTLIER) cc_final: 0.6900 (mtm180) REVERT: U 192 ARG cc_start: 0.7613 (mpt90) cc_final: 0.7293 (mtt180) REVERT: V 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8628 (tp) REVERT: W 1 MET cc_start: 0.6816 (ttm) cc_final: 0.6294 (mtp) REVERT: W 98 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7867 (p0) REVERT: W 192 ARG cc_start: 0.7722 (mpt90) cc_final: 0.7428 (mtt180) REVERT: X 106 GLU cc_start: 0.6851 (tp30) cc_final: 0.6503 (tp30) REVERT: X 113 GLU cc_start: 0.7579 (tt0) cc_final: 0.7252 (tt0) REVERT: X 154 ARG cc_start: 0.7754 (mtt90) cc_final: 0.7447 (mmt180) REVERT: X 192 ARG cc_start: 0.7750 (mpt90) cc_final: 0.7470 (mtt180) REVERT: Y 1 MET cc_start: 0.6831 (ttm) cc_final: 0.6582 (mtp) REVERT: Y 28 LYS cc_start: 0.8392 (ttmt) cc_final: 0.8157 (ttmm) REVERT: Y 154 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7550 (mtt-85) REVERT: Z 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8628 (tp) REVERT: 0 1 MET cc_start: 0.6817 (ttm) cc_final: 0.6297 (mtp) REVERT: 0 98 ASN cc_start: 0.8259 (OUTLIER) cc_final: 0.7861 (p0) REVERT: 0 192 ARG cc_start: 0.7718 (mpt90) cc_final: 0.7401 (mtt180) REVERT: 1 106 GLU cc_start: 0.6852 (tp30) cc_final: 0.6501 (tp30) REVERT: 1 113 GLU cc_start: 0.7574 (tt0) cc_final: 0.7248 (tt0) REVERT: 1 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7454 (mmt180) REVERT: 1 192 ARG cc_start: 0.7757 (mpt90) cc_final: 0.7463 (mtt180) REVERT: 2 1 MET cc_start: 0.6830 (ttm) cc_final: 0.6581 (mtp) REVERT: 2 28 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8159 (ttmm) REVERT: 2 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7557 (mtt-85) REVERT: 3 1 MET cc_start: 0.6903 (ttm) cc_final: 0.6312 (ttm) REVERT: 3 106 GLU cc_start: 0.6967 (tp30) cc_final: 0.6587 (tp30) REVERT: 3 186 ARG cc_start: 0.7174 (OUTLIER) cc_final: 0.6903 (mtm180) REVERT: 3 192 ARG cc_start: 0.7571 (mpt90) cc_final: 0.7252 (mtt180) REVERT: 4 106 GLU cc_start: 0.6855 (tp30) cc_final: 0.6500 (tp30) REVERT: 4 113 GLU cc_start: 0.7572 (tt0) cc_final: 0.7249 (tt0) REVERT: 4 154 ARG cc_start: 0.7755 (mtt90) cc_final: 0.7450 (mmt180) REVERT: 4 192 ARG cc_start: 0.7752 (mpt90) cc_final: 0.7469 (mtt180) REVERT: 5 1 MET cc_start: 0.6836 (ttm) cc_final: 0.6586 (mtp) REVERT: 5 28 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8157 (ttmm) REVERT: 5 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7551 (mtt-85) REVERT: 6 1 MET cc_start: 0.6903 (ttm) cc_final: 0.6310 (ttm) REVERT: 6 106 GLU cc_start: 0.6968 (tp30) cc_final: 0.6588 (tp30) REVERT: 6 186 ARG cc_start: 0.7178 (OUTLIER) cc_final: 0.6908 (mtm180) REVERT: 6 192 ARG cc_start: 0.7613 (mpt90) cc_final: 0.7287 (mtt180) REVERT: 7 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8627 (tp) REVERT: 8 98 ASN cc_start: 0.8258 (OUTLIER) cc_final: 0.7861 (p0) REVERT: 8 192 ARG cc_start: 0.7718 (mpt90) cc_final: 0.7432 (mtt180) REVERT: 9 1 MET cc_start: 0.6833 (ttm) cc_final: 0.6584 (mtp) REVERT: 9 28 LYS cc_start: 0.8390 (ttmt) cc_final: 0.8155 (ttmm) REVERT: 9 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7553 (mtt-85) REVERT: a 1 MET cc_start: 0.6904 (ttm) cc_final: 0.6313 (ttm) REVERT: a 106 GLU cc_start: 0.6967 (tp30) cc_final: 0.6589 (tp30) REVERT: a 186 ARG cc_start: 0.7171 (OUTLIER) cc_final: 0.6905 (mtm180) REVERT: a 192 ARG cc_start: 0.7571 (mpt90) cc_final: 0.7250 (mtt180) REVERT: b 253 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8634 (tp) REVERT: c 1 MET cc_start: 0.6813 (ttm) cc_final: 0.6300 (mtp) REVERT: c 98 ASN cc_start: 0.8262 (OUTLIER) cc_final: 0.7867 (p0) REVERT: c 192 ARG cc_start: 0.7724 (mpt90) cc_final: 0.7433 (mtt180) REVERT: d 106 GLU cc_start: 0.6855 (tp30) cc_final: 0.6503 (tp30) REVERT: d 113 GLU cc_start: 0.7575 (tt0) cc_final: 0.7249 (tt0) REVERT: d 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7450 (mmt180) REVERT: d 192 ARG cc_start: 0.7755 (mpt90) cc_final: 0.7469 (mtt180) REVERT: e 106 GLU cc_start: 0.6853 (tp30) cc_final: 0.6501 (tp30) REVERT: e 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7251 (tt0) REVERT: e 154 ARG cc_start: 0.7754 (mtt90) cc_final: 0.7529 (mmt180) REVERT: e 192 ARG cc_start: 0.7750 (mpt90) cc_final: 0.7466 (mtt180) REVERT: f 1 MET cc_start: 0.6834 (ttm) cc_final: 0.6585 (mtp) REVERT: f 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7551 (mtt-85) REVERT: g 1 MET cc_start: 0.6851 (ttm) cc_final: 0.6247 (ttm) REVERT: g 106 GLU cc_start: 0.6973 (tp30) cc_final: 0.6593 (tp30) REVERT: g 186 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6905 (mtm180) REVERT: g 192 ARG cc_start: 0.7577 (mpt90) cc_final: 0.7254 (mtt180) REVERT: h 253 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8635 (tp) REVERT: i 98 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7864 (p0) REVERT: i 192 ARG cc_start: 0.7719 (mpt90) cc_final: 0.7433 (mtt180) REVERT: j 1 MET cc_start: 0.6833 (ttm) cc_final: 0.6583 (mtp) REVERT: j 28 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8159 (ttmm) REVERT: j 154 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7550 (mtt-85) REVERT: k 1 MET cc_start: 0.6848 (ttm) cc_final: 0.6243 (ttm) REVERT: k 106 GLU cc_start: 0.6967 (tp30) cc_final: 0.6591 (tp30) REVERT: k 186 ARG cc_start: 0.7173 (OUTLIER) cc_final: 0.6899 (mtm180) REVERT: k 192 ARG cc_start: 0.7577 (mpt90) cc_final: 0.7253 (mtt180) REVERT: l 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8629 (tp) REVERT: m 98 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7866 (p0) REVERT: m 192 ARG cc_start: 0.7721 (mpt90) cc_final: 0.7424 (mtt180) REVERT: n 106 GLU cc_start: 0.6858 (tp30) cc_final: 0.6512 (tp30) REVERT: n 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7252 (tt0) REVERT: n 154 ARG cc_start: 0.7753 (mtt90) cc_final: 0.7448 (mmt180) REVERT: n 192 ARG cc_start: 0.7747 (mpt90) cc_final: 0.7465 (mtt180) REVERT: o 1 MET cc_start: 0.6841 (ttm) cc_final: 0.6234 (ttm) REVERT: o 106 GLU cc_start: 0.6969 (tp30) cc_final: 0.6590 (tp30) REVERT: o 186 ARG cc_start: 0.7173 (OUTLIER) cc_final: 0.6906 (mtm180) REVERT: o 192 ARG cc_start: 0.7560 (mpt90) cc_final: 0.7237 (mtt180) REVERT: p 253 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8635 (tp) REVERT: q 98 ASN cc_start: 0.8265 (OUTLIER) cc_final: 0.7869 (p0) REVERT: q 106 GLU cc_start: 0.7009 (tp30) cc_final: 0.6803 (mm-30) REVERT: q 192 ARG cc_start: 0.7723 (mpt90) cc_final: 0.7433 (mtt180) REVERT: r 106 GLU cc_start: 0.6853 (tp30) cc_final: 0.6502 (tp30) REVERT: r 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7252 (tt0) REVERT: r 154 ARG cc_start: 0.7751 (mtt90) cc_final: 0.7526 (mmt180) REVERT: r 192 ARG cc_start: 0.7752 (mpt90) cc_final: 0.7470 (mtt180) REVERT: s 1 MET cc_start: 0.6830 (ttm) cc_final: 0.6581 (mtp) REVERT: s 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7552 (mtt-85) REVERT: s 188 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7365 (mm-30) REVERT: t 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8628 (tp) REVERT: u 98 ASN cc_start: 0.8266 (OUTLIER) cc_final: 0.7871 (p0) REVERT: u 106 GLU cc_start: 0.7005 (tp30) cc_final: 0.6801 (mm-30) REVERT: u 192 ARG cc_start: 0.7644 (mpt90) cc_final: 0.7344 (mtt180) REVERT: v 106 GLU cc_start: 0.6853 (tp30) cc_final: 0.6506 (tp30) REVERT: v 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7249 (tt0) REVERT: v 154 ARG cc_start: 0.7752 (mtt90) cc_final: 0.7525 (mmt180) REVERT: v 192 ARG cc_start: 0.7753 (mpt90) cc_final: 0.7469 (mtt180) REVERT: w 1 MET cc_start: 0.6830 (ttm) cc_final: 0.6582 (mtp) REVERT: w 28 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8158 (ttmm) REVERT: w 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7555 (mtt-85) REVERT: x 1 MET cc_start: 0.6894 (ttm) cc_final: 0.6299 (ttm) REVERT: x 106 GLU cc_start: 0.6969 (tp30) cc_final: 0.6592 (tp30) REVERT: x 186 ARG cc_start: 0.7169 (OUTLIER) cc_final: 0.6897 (mtm180) REVERT: x 192 ARG cc_start: 0.7576 (mpt90) cc_final: 0.7222 (mtt180) outliers start: 307 outliers final: 184 residues processed: 1164 average time/residue: 2.1238 time to fit residues: 3363.9421 Evaluate side-chains 1081 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 861 time to evaluate : 10.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 98 ASN Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 174 THR Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 186 ARG Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 186 ARG Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain G residue 98 ASN Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 174 THR Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 186 ARG Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain M residue 98 ASN Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 174 THR Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 174 THR Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain Q residue 190 CYS Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 186 ARG Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 186 ARG Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 98 ASN Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 174 THR Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Z residue 98 ASN Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 190 CYS Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 174 THR Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 2 residue 190 CYS Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 186 ARG Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 98 ASN Chi-restraints excluded: chain 4 residue 174 THR Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 186 ARG Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 7 residue 98 ASN Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 186 ARG Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 98 ASN Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 190 CYS Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 174 THR Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 174 THR Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 186 ARG Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain h residue 98 ASN Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 190 CYS Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 186 ARG Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 98 ASN Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 190 CYS Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 174 THR Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 186 ARG Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain p residue 98 ASN Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 174 THR Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 98 ASN Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 174 THR Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 186 ARG Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1207 optimal weight: 10.0000 chunk 823 optimal weight: 7.9990 chunk 21 optimal weight: 10.0000 chunk 1079 optimal weight: 0.7980 chunk 598 optimal weight: 4.9990 chunk 1237 optimal weight: 8.9990 chunk 1002 optimal weight: 0.9980 chunk 1 optimal weight: 2.9990 chunk 740 optimal weight: 2.9990 chunk 1301 optimal weight: 3.9990 chunk 365 optimal weight: 3.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 21 ASN D 179 ASN E 17 GLN F 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN O 21 ASN P 21 ASN Q 179 ASN R 17 GLN U 17 GLN X 21 ASN Y 179 ASN 1 21 ASN 2 179 ASN 3 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 9 179 ASN a 17 GLN d 21 ASN e 21 ASN f 179 ASN g 17 GLN j 179 ASN k 17 GLN n 21 ASN o 17 GLN r 21 ASN s 179 ASN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8176 moved from start: 0.1333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 129300 Z= 0.189 Angle : 0.497 4.827 174660 Z= 0.267 Chirality : 0.043 0.143 19260 Planarity : 0.003 0.030 22260 Dihedral : 6.132 35.124 17796 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 2.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 2.50 % Allowed : 13.23 % Favored : 84.27 % 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: 0.98 (0.07), residues: 15360 helix: 3.15 (0.07), residues: 5040 sheet: -0.16 (0.08), residues: 4080 loop : -0.91 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 45 HIS 0.001 0.000 HIS u 50 PHE 0.008 0.001 PHE U 134 TYR 0.008 0.001 TYR M 47 ARG 0.003 0.000 ARG 1 192 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1291 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 341 poor density : 950 time to evaluate : 11.342 Fit side-chains REVERT: A 106 GLU cc_start: 0.6938 (mm-30) cc_final: 0.6711 (mm-30) REVERT: A 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8630 (tp) REVERT: B 98 ASN cc_start: 0.8267 (OUTLIER) cc_final: 0.7851 (p0) REVERT: B 192 ARG cc_start: 0.7632 (mpt90) cc_final: 0.7308 (mtt180) REVERT: C 106 GLU cc_start: 0.6865 (tp30) cc_final: 0.6512 (tp30) REVERT: C 113 GLU cc_start: 0.7585 (tt0) cc_final: 0.7256 (tt0) REVERT: C 154 ARG cc_start: 0.7758 (mtt90) cc_final: 0.7523 (mmt180) REVERT: C 192 ARG cc_start: 0.7740 (mpt90) cc_final: 0.7478 (mtt180) REVERT: D 17 GLN cc_start: 0.7816 (mt0) cc_final: 0.7520 (mt0) REVERT: D 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7545 (mtt-85) REVERT: E 1 MET cc_start: 0.6899 (ttm) cc_final: 0.6411 (ttm) REVERT: E 106 GLU cc_start: 0.6984 (tp30) cc_final: 0.6606 (tp30) REVERT: E 192 ARG cc_start: 0.7627 (mpt90) cc_final: 0.7296 (mtt180) REVERT: F 1 MET cc_start: 0.6897 (ttm) cc_final: 0.6411 (ttm) REVERT: F 106 GLU cc_start: 0.6981 (tp30) cc_final: 0.6603 (tp30) REVERT: F 192 ARG cc_start: 0.7625 (mpt90) cc_final: 0.7292 (mtt180) REVERT: G 106 GLU cc_start: 0.6941 (mm-30) cc_final: 0.6714 (mm-30) REVERT: G 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8629 (tp) REVERT: H 1 MET cc_start: 0.7058 (ttm) cc_final: 0.6578 (mtp) REVERT: H 98 ASN cc_start: 0.8266 (OUTLIER) cc_final: 0.7849 (p0) REVERT: H 192 ARG cc_start: 0.7717 (mpt90) cc_final: 0.7394 (mtt180) REVERT: I 106 GLU cc_start: 0.6866 (tp30) cc_final: 0.6512 (tp30) REVERT: I 113 GLU cc_start: 0.7588 (tt0) cc_final: 0.7259 (tt0) REVERT: I 154 ARG cc_start: 0.7757 (mtt90) cc_final: 0.7520 (mmt180) REVERT: I 192 ARG cc_start: 0.7735 (mpt90) cc_final: 0.7469 (mtt180) REVERT: J 1 MET cc_start: 0.6834 (ttm) cc_final: 0.6589 (mtp) REVERT: J 28 LYS cc_start: 0.8395 (ttmt) cc_final: 0.8166 (ttmm) REVERT: J 154 ARG cc_start: 0.7769 (mtt90) cc_final: 0.7545 (mtt-85) REVERT: K 1 MET cc_start: 0.6825 (ttm) cc_final: 0.6589 (mtp) REVERT: K 28 LYS cc_start: 0.8396 (ttmt) cc_final: 0.8169 (ttmm) REVERT: K 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7547 (mtt-85) REVERT: K 188 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7379 (mm-30) REVERT: L 1 MET cc_start: 0.6898 (ttm) cc_final: 0.6410 (ttm) REVERT: L 106 GLU cc_start: 0.6983 (tp30) cc_final: 0.6602 (tp30) REVERT: L 192 ARG cc_start: 0.7623 (mpt90) cc_final: 0.7292 (mtt180) REVERT: M 106 GLU cc_start: 0.6939 (mm-30) cc_final: 0.6712 (mm-30) REVERT: M 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8630 (tp) REVERT: N 98 ASN cc_start: 0.8269 (OUTLIER) cc_final: 0.7855 (p0) REVERT: N 192 ARG cc_start: 0.7715 (mpt90) cc_final: 0.7391 (mtt180) REVERT: O 106 GLU cc_start: 0.6862 (tp30) cc_final: 0.6514 (tp30) REVERT: O 113 GLU cc_start: 0.7587 (tt0) cc_final: 0.7257 (tt0) REVERT: O 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7525 (mmt180) REVERT: O 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7492 (mtt180) REVERT: P 106 GLU cc_start: 0.6860 (tp30) cc_final: 0.6511 (tp30) REVERT: P 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7252 (tt0) REVERT: P 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7525 (mmt180) REVERT: P 192 ARG cc_start: 0.7712 (mpt90) cc_final: 0.7486 (mtt180) REVERT: Q 1 MET cc_start: 0.6833 (ttm) cc_final: 0.6592 (mtp) REVERT: Q 28 LYS cc_start: 0.8398 (ttmt) cc_final: 0.8170 (ttmm) REVERT: Q 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7548 (mtt-85) REVERT: Q 188 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7377 (mm-30) REVERT: R 1 MET cc_start: 0.6883 (ttm) cc_final: 0.6409 (ttm) REVERT: R 106 GLU cc_start: 0.6982 (tp30) cc_final: 0.6600 (tp30) REVERT: R 192 ARG cc_start: 0.7626 (mpt90) cc_final: 0.7289 (mtt180) REVERT: S 106 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6713 (mm-30) REVERT: S 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8629 (tp) REVERT: T 1 MET cc_start: 0.6812 (ttm) cc_final: 0.6262 (mtp) REVERT: T 98 ASN cc_start: 0.8268 (OUTLIER) cc_final: 0.7852 (p0) REVERT: T 192 ARG cc_start: 0.7715 (mpt90) cc_final: 0.7392 (mtt180) REVERT: U 1 MET cc_start: 0.6898 (ttm) cc_final: 0.6409 (ttm) REVERT: U 106 GLU cc_start: 0.6978 (tp30) cc_final: 0.6606 (tp30) REVERT: U 192 ARG cc_start: 0.7629 (mpt90) cc_final: 0.7296 (mtt180) REVERT: V 106 GLU cc_start: 0.6939 (mm-30) cc_final: 0.6713 (mm-30) REVERT: V 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8629 (tp) REVERT: W 1 MET cc_start: 0.6811 (ttm) cc_final: 0.6285 (mtp) REVERT: W 98 ASN cc_start: 0.8294 (OUTLIER) cc_final: 0.7877 (p0) REVERT: W 192 ARG cc_start: 0.7719 (mpt90) cc_final: 0.7393 (mtt180) REVERT: X 106 GLU cc_start: 0.6858 (tp30) cc_final: 0.6513 (tp30) REVERT: X 113 GLU cc_start: 0.7580 (tt0) cc_final: 0.7254 (tt0) REVERT: X 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7495 (mmt180) REVERT: X 192 ARG cc_start: 0.7737 (mpt90) cc_final: 0.7473 (mtt180) REVERT: Y 1 MET cc_start: 0.6829 (ttm) cc_final: 0.6584 (mtp) REVERT: Y 28 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8165 (ttmm) REVERT: Y 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7548 (mtt-85) REVERT: Y 188 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7381 (mm-30) REVERT: Z 106 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6713 (mm-30) REVERT: Z 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8630 (tp) REVERT: 0 1 MET cc_start: 0.6813 (ttm) cc_final: 0.6260 (mtp) REVERT: 0 98 ASN cc_start: 0.8268 (OUTLIER) cc_final: 0.7852 (p0) REVERT: 0 192 ARG cc_start: 0.7716 (mpt90) cc_final: 0.7399 (mtt180) REVERT: 1 106 GLU cc_start: 0.6858 (tp30) cc_final: 0.6509 (tp30) REVERT: 1 113 GLU cc_start: 0.7587 (tt0) cc_final: 0.7258 (tt0) REVERT: 1 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7525 (mmt180) REVERT: 1 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7483 (mtt180) REVERT: 2 1 MET cc_start: 0.6826 (ttm) cc_final: 0.6582 (mtp) REVERT: 2 17 GLN cc_start: 0.7815 (mt0) cc_final: 0.7520 (mt0) REVERT: 2 28 LYS cc_start: 0.8395 (ttmt) cc_final: 0.8166 (ttmm) REVERT: 2 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7549 (mtt-85) REVERT: 3 1 MET cc_start: 0.6895 (ttm) cc_final: 0.6407 (ttm) REVERT: 3 106 GLU cc_start: 0.6981 (tp30) cc_final: 0.6602 (tp30) REVERT: 3 192 ARG cc_start: 0.7627 (mpt90) cc_final: 0.7294 (mtt180) REVERT: 4 106 GLU cc_start: 0.6863 (tp30) cc_final: 0.6510 (tp30) REVERT: 4 113 GLU cc_start: 0.7587 (tt0) cc_final: 0.7257 (tt0) REVERT: 4 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7521 (mmt180) REVERT: 4 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7471 (mtt180) REVERT: 5 1 MET cc_start: 0.6830 (ttm) cc_final: 0.6584 (mtp) REVERT: 5 28 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8164 (ttmm) REVERT: 5 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7547 (mtt-85) REVERT: 6 1 MET cc_start: 0.6896 (ttm) cc_final: 0.6408 (ttm) REVERT: 6 106 GLU cc_start: 0.6982 (tp30) cc_final: 0.6602 (tp30) REVERT: 6 192 ARG cc_start: 0.7629 (mpt90) cc_final: 0.7290 (mtt180) REVERT: 7 106 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6711 (mm-30) REVERT: 7 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8629 (tp) REVERT: 8 1 MET cc_start: 0.7057 (ttm) cc_final: 0.6577 (mtp) REVERT: 8 98 ASN cc_start: 0.8288 (OUTLIER) cc_final: 0.7869 (p0) REVERT: 8 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7397 (mtt180) REVERT: 9 1 MET cc_start: 0.6828 (ttm) cc_final: 0.6588 (mtp) REVERT: 9 17 GLN cc_start: 0.7814 (mt0) cc_final: 0.7518 (mt0) REVERT: 9 28 LYS cc_start: 0.8391 (ttmt) cc_final: 0.8162 (ttmm) REVERT: 9 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7548 (mtt-85) REVERT: 9 188 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7378 (mm-30) REVERT: a 1 MET cc_start: 0.6897 (ttm) cc_final: 0.6411 (ttm) REVERT: a 106 GLU cc_start: 0.6981 (tp30) cc_final: 0.6603 (tp30) REVERT: a 192 ARG cc_start: 0.7625 (mpt90) cc_final: 0.7292 (mtt180) REVERT: b 106 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6711 (mm-30) REVERT: b 253 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8635 (tp) REVERT: c 1 MET cc_start: 0.6809 (ttm) cc_final: 0.6291 (mtp) REVERT: c 98 ASN cc_start: 0.8293 (OUTLIER) cc_final: 0.7875 (p0) REVERT: c 192 ARG cc_start: 0.7716 (mpt90) cc_final: 0.7394 (mtt180) REVERT: d 106 GLU cc_start: 0.6863 (tp30) cc_final: 0.6514 (tp30) REVERT: d 113 GLU cc_start: 0.7575 (tt0) cc_final: 0.7250 (tt0) REVERT: d 154 ARG cc_start: 0.7758 (mtt90) cc_final: 0.7520 (mmt180) REVERT: d 192 ARG cc_start: 0.7715 (mpt90) cc_final: 0.7491 (mtt180) REVERT: e 106 GLU cc_start: 0.6859 (tp30) cc_final: 0.6511 (tp30) REVERT: e 113 GLU cc_start: 0.7576 (tt0) cc_final: 0.7253 (tt0) REVERT: e 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7520 (mmt180) REVERT: e 192 ARG cc_start: 0.7711 (mpt90) cc_final: 0.7485 (mtt180) REVERT: f 1 MET cc_start: 0.6831 (ttm) cc_final: 0.6589 (mtp) REVERT: f 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7545 (mtt-85) REVERT: f 188 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7377 (mm-30) REVERT: g 1 MET cc_start: 0.6898 (ttm) cc_final: 0.6408 (ttm) REVERT: g 106 GLU cc_start: 0.6985 (tp30) cc_final: 0.6607 (tp30) REVERT: g 192 ARG cc_start: 0.7631 (mpt90) cc_final: 0.7295 (mtt180) REVERT: h 106 GLU cc_start: 0.6938 (mm-30) cc_final: 0.6711 (mm-30) REVERT: h 253 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8635 (tp) REVERT: i 1 MET cc_start: 0.7053 (ttm) cc_final: 0.6573 (mtp) REVERT: i 98 ASN cc_start: 0.8270 (OUTLIER) cc_final: 0.7855 (p0) REVERT: i 192 ARG cc_start: 0.7709 (mpt90) cc_final: 0.7394 (mtt180) REVERT: j 1 MET cc_start: 0.6825 (ttm) cc_final: 0.6583 (mtp) REVERT: j 17 GLN cc_start: 0.7816 (mt0) cc_final: 0.7519 (mt0) REVERT: j 28 LYS cc_start: 0.8393 (ttmt) cc_final: 0.8163 (ttmm) REVERT: j 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7548 (mtt-85) REVERT: k 1 MET cc_start: 0.6895 (ttm) cc_final: 0.6405 (ttm) REVERT: k 106 GLU cc_start: 0.6978 (tp30) cc_final: 0.6606 (tp30) REVERT: k 192 ARG cc_start: 0.7631 (mpt90) cc_final: 0.7293 (mtt180) REVERT: l 106 GLU cc_start: 0.6938 (mm-30) cc_final: 0.6713 (mm-30) REVERT: l 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8630 (tp) REVERT: m 1 MET cc_start: 0.7093 (ttm) cc_final: 0.6569 (mtp) REVERT: m 98 ASN cc_start: 0.8270 (OUTLIER) cc_final: 0.7856 (p0) REVERT: m 192 ARG cc_start: 0.7716 (mpt90) cc_final: 0.7390 (mtt180) REVERT: n 106 GLU cc_start: 0.6860 (tp30) cc_final: 0.6513 (tp30) REVERT: n 113 GLU cc_start: 0.7579 (tt0) cc_final: 0.7255 (tt0) REVERT: n 154 ARG cc_start: 0.7756 (mtt90) cc_final: 0.7518 (mmt180) REVERT: n 192 ARG cc_start: 0.7703 (mpt90) cc_final: 0.7480 (mtt180) REVERT: o 1 MET cc_start: 0.6901 (ttm) cc_final: 0.6410 (ttm) REVERT: o 106 GLU cc_start: 0.6983 (tp30) cc_final: 0.6605 (tp30) REVERT: o 192 ARG cc_start: 0.7631 (mpt90) cc_final: 0.7295 (mtt180) REVERT: p 106 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6710 (mm-30) REVERT: p 253 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8635 (tp) REVERT: q 1 MET cc_start: 0.7092 (ttm) cc_final: 0.6571 (mtp) REVERT: q 98 ASN cc_start: 0.8298 (OUTLIER) cc_final: 0.7878 (p0) REVERT: q 192 ARG cc_start: 0.7713 (mpt90) cc_final: 0.7395 (mtt180) REVERT: r 106 GLU cc_start: 0.6861 (tp30) cc_final: 0.6514 (tp30) REVERT: r 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7253 (tt0) REVERT: r 154 ARG cc_start: 0.7753 (mtt90) cc_final: 0.7516 (mmt180) REVERT: r 192 ARG cc_start: 0.7708 (mpt90) cc_final: 0.7491 (mtt180) REVERT: s 1 MET cc_start: 0.6829 (ttm) cc_final: 0.6587 (mtp) REVERT: s 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7546 (mtt-85) REVERT: s 188 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7382 (mm-30) REVERT: t 106 GLU cc_start: 0.6938 (mm-30) cc_final: 0.6712 (mm-30) REVERT: t 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8629 (tp) REVERT: u 1 MET cc_start: 0.7054 (ttm) cc_final: 0.6570 (mtp) REVERT: u 98 ASN cc_start: 0.8300 (OUTLIER) cc_final: 0.7882 (p0) REVERT: u 192 ARG cc_start: 0.7623 (mpt90) cc_final: 0.7294 (mtt180) REVERT: v 106 GLU cc_start: 0.6861 (tp30) cc_final: 0.6516 (tp30) REVERT: v 113 GLU cc_start: 0.7588 (tt0) cc_final: 0.7259 (tt0) REVERT: v 154 ARG cc_start: 0.7754 (mtt90) cc_final: 0.7516 (mmt180) REVERT: v 192 ARG cc_start: 0.7709 (mpt90) cc_final: 0.7489 (mtt180) REVERT: w 1 MET cc_start: 0.6825 (ttm) cc_final: 0.6583 (mtp) REVERT: w 28 LYS cc_start: 0.8394 (ttmt) cc_final: 0.8163 (ttmm) REVERT: w 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7548 (mtt-85) REVERT: x 1 MET cc_start: 0.6894 (ttm) cc_final: 0.6406 (ttm) REVERT: x 106 GLU cc_start: 0.6981 (tp30) cc_final: 0.6606 (tp30) REVERT: x 192 ARG cc_start: 0.7630 (mpt90) cc_final: 0.7295 (mtt180) outliers start: 341 outliers final: 198 residues processed: 1222 average time/residue: 2.1189 time to fit residues: 3518.6573 Evaluate side-chains 1137 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 915 time to evaluate : 11.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain D residue 190 CYS Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain F residue 199 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 190 CYS Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 156 LEU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain J residue 190 CYS Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 190 CYS Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 199 THR Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 190 CYS Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain Q residue 190 CYS Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain R residue 199 THR Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 190 CYS Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 190 CYS Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 190 CYS Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 190 CYS Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 156 LEU Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 2 residue 190 CYS Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 98 ASN Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 190 CYS Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 6 residue 199 THR Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 190 CYS Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 190 CYS Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain a residue 199 THR Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 190 CYS Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 156 LEU Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 156 LEU Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain g residue 199 THR Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 190 CYS Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain j residue 190 CYS Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 190 CYS Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain o residue 199 THR Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 190 CYS Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 156 LEU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain s residue 190 CYS Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 156 LEU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain w residue 190 CYS Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 487 optimal weight: 9.9990 chunk 1305 optimal weight: 6.9990 chunk 286 optimal weight: 8.9990 chunk 851 optimal weight: 4.9990 chunk 357 optimal weight: 7.9990 chunk 1451 optimal weight: 5.9990 chunk 1204 optimal weight: 6.9990 chunk 671 optimal weight: 7.9990 chunk 120 optimal weight: 2.9990 chunk 480 optimal weight: 8.9990 chunk 761 optimal weight: 4.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN R 30 GLN T 17 GLN U 17 GLN W 17 GLN X 17 GLN X 21 ASN Y 179 ASN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 8 17 GLN 9 179 ASN a 17 GLN a 30 GLN c 17 GLN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN i 17 GLN j 179 ASN k 17 GLN m 17 GLN n 21 ASN o 17 GLN r 17 GLN r 21 ASN s 179 ASN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.1162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.036 129300 Z= 0.367 Angle : 0.624 5.588 174660 Z= 0.334 Chirality : 0.048 0.155 19260 Planarity : 0.004 0.036 22260 Dihedral : 6.547 38.716 17784 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 2.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 2.37 % Allowed : 13.33 % Favored : 84.30 % 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: 0.68 (0.07), residues: 15360 helix: 2.80 (0.07), residues: 5040 sheet: -0.10 (0.08), residues: 3960 loop : -1.16 (0.07), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP t 45 HIS 0.001 0.001 HIS i 50 PHE 0.011 0.002 PHE U 114 TYR 0.011 0.002 TYR l 47 ARG 0.004 0.001 ARG W 201 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1297 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 323 poor density : 974 time to evaluate : 11.379 Fit side-chains REVERT: A 106 GLU cc_start: 0.7097 (mm-30) cc_final: 0.6876 (mm-30) REVERT: A 174 THR cc_start: 0.8147 (OUTLIER) cc_final: 0.7889 (p) REVERT: A 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8634 (tp) REVERT: B 1 MET cc_start: 0.7151 (ttm) cc_final: 0.6695 (mtp) REVERT: B 98 ASN cc_start: 0.8407 (OUTLIER) cc_final: 0.7997 (p0) REVERT: B 192 ARG cc_start: 0.7757 (mpt90) cc_final: 0.7363 (mtt180) REVERT: C 106 GLU cc_start: 0.6981 (tp30) cc_final: 0.6666 (tp30) REVERT: C 113 GLU cc_start: 0.7566 (tt0) cc_final: 0.7223 (tt0) REVERT: C 154 ARG cc_start: 0.7734 (mtt90) cc_final: 0.7512 (mmt180) REVERT: C 192 ARG cc_start: 0.7780 (mpt90) cc_final: 0.7499 (mtt180) REVERT: D 1 MET cc_start: 0.6794 (ttm) cc_final: 0.6590 (mtp) REVERT: D 17 GLN cc_start: 0.7834 (mt0) cc_final: 0.7562 (mt0) REVERT: D 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: E 1 MET cc_start: 0.6800 (ttm) cc_final: 0.6394 (ttm) REVERT: E 106 GLU cc_start: 0.7148 (tp30) cc_final: 0.6771 (tp30) REVERT: E 192 ARG cc_start: 0.7735 (mpt90) cc_final: 0.7350 (mtt180) REVERT: F 1 MET cc_start: 0.6793 (ttm) cc_final: 0.6393 (ttm) REVERT: F 106 GLU cc_start: 0.7147 (tp30) cc_final: 0.6771 (tp30) REVERT: F 192 ARG cc_start: 0.7735 (mpt90) cc_final: 0.7346 (mtt180) REVERT: G 106 GLU cc_start: 0.7099 (mm-30) cc_final: 0.6878 (mm-30) REVERT: G 174 THR cc_start: 0.8145 (OUTLIER) cc_final: 0.7887 (p) REVERT: G 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8634 (tp) REVERT: H 1 MET cc_start: 0.7186 (ttm) cc_final: 0.6739 (mtp) REVERT: H 98 ASN cc_start: 0.8407 (OUTLIER) cc_final: 0.8003 (p0) REVERT: H 192 ARG cc_start: 0.7812 (mpt90) cc_final: 0.7401 (mtt180) REVERT: I 106 GLU cc_start: 0.6980 (tp30) cc_final: 0.6664 (tp30) REVERT: I 113 GLU cc_start: 0.7567 (tt0) cc_final: 0.7225 (tt0) REVERT: I 154 ARG cc_start: 0.7732 (mtt90) cc_final: 0.7511 (mmt180) REVERT: I 192 ARG cc_start: 0.7777 (mpt90) cc_final: 0.7497 (mtt180) REVERT: J 17 GLN cc_start: 0.7799 (mt0) cc_final: 0.7533 (mt0) REVERT: J 154 ARG cc_start: 0.7816 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: K 1 MET cc_start: 0.6816 (ttm) cc_final: 0.6584 (mtp) REVERT: K 17 GLN cc_start: 0.7797 (mt0) cc_final: 0.7534 (mt0) REVERT: K 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: K 188 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7446 (mm-30) REVERT: L 1 MET cc_start: 0.6802 (ttm) cc_final: 0.6373 (ttm) REVERT: L 106 GLU cc_start: 0.7147 (tp30) cc_final: 0.6771 (tp30) REVERT: L 192 ARG cc_start: 0.7733 (mpt90) cc_final: 0.7346 (mtt180) REVERT: M 106 GLU cc_start: 0.7075 (mm-30) cc_final: 0.6860 (mm-30) REVERT: M 174 THR cc_start: 0.8151 (OUTLIER) cc_final: 0.7892 (p) REVERT: M 253 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8636 (tp) REVERT: N 1 MET cc_start: 0.7148 (ttm) cc_final: 0.6697 (mtp) REVERT: N 98 ASN cc_start: 0.8412 (OUTLIER) cc_final: 0.8009 (p0) REVERT: O 106 GLU cc_start: 0.6979 (tp30) cc_final: 0.6667 (tp30) REVERT: O 113 GLU cc_start: 0.7567 (tt0) cc_final: 0.7227 (tt0) REVERT: O 154 ARG cc_start: 0.7732 (mtt90) cc_final: 0.7513 (mmt180) REVERT: O 192 ARG cc_start: 0.7783 (mpt90) cc_final: 0.7500 (mtt180) REVERT: P 106 GLU cc_start: 0.6980 (tp30) cc_final: 0.6667 (tp30) REVERT: P 113 GLU cc_start: 0.7570 (tt0) cc_final: 0.7232 (tt0) REVERT: P 154 ARG cc_start: 0.7732 (mtt90) cc_final: 0.7515 (mmt180) REVERT: P 192 ARG cc_start: 0.7783 (mpt90) cc_final: 0.7502 (mtt180) REVERT: Q 17 GLN cc_start: 0.7829 (mt0) cc_final: 0.7562 (mt0) REVERT: Q 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: Q 188 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7436 (mm-30) REVERT: R 1 MET cc_start: 0.6808 (ttm) cc_final: 0.6413 (ttm) REVERT: R 106 GLU cc_start: 0.7147 (tp30) cc_final: 0.6771 (tp30) REVERT: R 192 ARG cc_start: 0.7734 (mpt90) cc_final: 0.7344 (mtt180) REVERT: S 106 GLU cc_start: 0.7097 (mm-30) cc_final: 0.6878 (mm-30) REVERT: S 253 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8635 (tp) REVERT: T 1 MET cc_start: 0.6891 (ttm) cc_final: 0.6688 (ttm) REVERT: T 98 ASN cc_start: 0.8411 (OUTLIER) cc_final: 0.8006 (p0) REVERT: T 192 ARG cc_start: 0.7781 (mpt90) cc_final: 0.7424 (mtt180) REVERT: U 1 MET cc_start: 0.6799 (ttm) cc_final: 0.6396 (ttm) REVERT: U 106 GLU cc_start: 0.7144 (tp30) cc_final: 0.6775 (tp30) REVERT: U 192 ARG cc_start: 0.7737 (mpt90) cc_final: 0.7351 (mtt180) REVERT: V 106 GLU cc_start: 0.7096 (mm-30) cc_final: 0.6877 (mm-30) REVERT: V 174 THR cc_start: 0.8145 (OUTLIER) cc_final: 0.7886 (p) REVERT: V 253 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8637 (tp) REVERT: W 1 MET cc_start: 0.6886 (ttm) cc_final: 0.6683 (ttm) REVERT: W 98 ASN cc_start: 0.8402 (OUTLIER) cc_final: 0.7996 (p0) REVERT: X 106 GLU cc_start: 0.6976 (tp30) cc_final: 0.6665 (tp30) REVERT: X 113 GLU cc_start: 0.7569 (tt0) cc_final: 0.7227 (tt0) REVERT: X 154 ARG cc_start: 0.7730 (mtt90) cc_final: 0.7507 (mmt180) REVERT: X 192 ARG cc_start: 0.7778 (mpt90) cc_final: 0.7499 (mtt180) REVERT: Y 17 GLN cc_start: 0.7832 (mt0) cc_final: 0.7563 (mt0) REVERT: Y 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7559 (mtt-85) REVERT: Y 188 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7411 (mm-30) REVERT: Z 106 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6846 (mm-30) REVERT: Z 174 THR cc_start: 0.8151 (OUTLIER) cc_final: 0.7892 (p) REVERT: Z 253 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8636 (tp) REVERT: 0 1 MET cc_start: 0.6891 (ttm) cc_final: 0.6690 (ttm) REVERT: 0 98 ASN cc_start: 0.8410 (OUTLIER) cc_final: 0.8003 (p0) REVERT: 0 192 ARG cc_start: 0.7779 (mpt90) cc_final: 0.7396 (mtt180) REVERT: 1 106 GLU cc_start: 0.6978 (tp30) cc_final: 0.6663 (tp30) REVERT: 1 113 GLU cc_start: 0.7566 (tt0) cc_final: 0.7228 (tt0) REVERT: 1 154 ARG cc_start: 0.7732 (mtt90) cc_final: 0.7514 (mmt180) REVERT: 1 192 ARG cc_start: 0.7781 (mpt90) cc_final: 0.7498 (mtt180) REVERT: 2 17 GLN cc_start: 0.7829 (mt0) cc_final: 0.7561 (mt0) REVERT: 2 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: 3 1 MET cc_start: 0.6810 (ttm) cc_final: 0.6417 (ttm) REVERT: 3 106 GLU cc_start: 0.7147 (tp30) cc_final: 0.6770 (tp30) REVERT: 3 192 ARG cc_start: 0.7735 (mpt90) cc_final: 0.7347 (mtt180) REVERT: 4 106 GLU cc_start: 0.6979 (tp30) cc_final: 0.6663 (tp30) REVERT: 4 113 GLU cc_start: 0.7566 (tt0) cc_final: 0.7225 (tt0) REVERT: 4 154 ARG cc_start: 0.7731 (mtt90) cc_final: 0.7509 (mmt180) REVERT: 4 192 ARG cc_start: 0.7781 (mpt90) cc_final: 0.7497 (mtt180) REVERT: 5 17 GLN cc_start: 0.7831 (mt0) cc_final: 0.7561 (mt0) REVERT: 5 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7561 (mtt-85) REVERT: 6 1 MET cc_start: 0.6798 (ttm) cc_final: 0.6392 (ttm) REVERT: 6 106 GLU cc_start: 0.7146 (tp30) cc_final: 0.6769 (tp30) REVERT: 6 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7346 (mtt180) REVERT: 7 106 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6876 (mm-30) REVERT: 7 174 THR cc_start: 0.8146 (OUTLIER) cc_final: 0.7888 (p) REVERT: 7 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8634 (tp) REVERT: 8 1 MET cc_start: 0.7225 (ttm) cc_final: 0.6736 (mtp) REVERT: 8 98 ASN cc_start: 0.8398 (OUTLIER) cc_final: 0.7991 (p0) REVERT: 9 17 GLN cc_start: 0.7798 (mt0) cc_final: 0.7534 (mt0) REVERT: 9 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7562 (mtt-85) REVERT: a 1 MET cc_start: 0.6809 (ttm) cc_final: 0.6413 (ttm) REVERT: a 106 GLU cc_start: 0.7142 (tp30) cc_final: 0.6768 (tp30) REVERT: a 192 ARG cc_start: 0.7735 (mpt90) cc_final: 0.7346 (mtt180) REVERT: b 106 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6877 (mm-30) REVERT: b 174 THR cc_start: 0.8149 (OUTLIER) cc_final: 0.7891 (p) REVERT: b 253 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8644 (tp) REVERT: c 98 ASN cc_start: 0.8403 (OUTLIER) cc_final: 0.7994 (p0) REVERT: d 106 GLU cc_start: 0.6980 (tp30) cc_final: 0.6667 (tp30) REVERT: d 113 GLU cc_start: 0.7566 (tt0) cc_final: 0.7222 (tt0) REVERT: d 154 ARG cc_start: 0.7735 (mtt90) cc_final: 0.7512 (mmt180) REVERT: d 192 ARG cc_start: 0.7756 (mpt90) cc_final: 0.7499 (mtt180) REVERT: e 106 GLU cc_start: 0.6978 (tp30) cc_final: 0.6664 (tp30) REVERT: e 113 GLU cc_start: 0.7567 (tt0) cc_final: 0.7225 (tt0) REVERT: e 154 ARG cc_start: 0.7734 (mtt90) cc_final: 0.7513 (mmt180) REVERT: e 192 ARG cc_start: 0.7778 (mpt90) cc_final: 0.7496 (mtt180) REVERT: f 17 GLN cc_start: 0.7832 (mt0) cc_final: 0.7562 (mt0) REVERT: f 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7557 (mtt-85) REVERT: f 188 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7440 (mm-30) REVERT: g 1 MET cc_start: 0.6798 (ttm) cc_final: 0.6395 (ttm) REVERT: g 106 GLU cc_start: 0.7147 (tp30) cc_final: 0.6771 (tp30) REVERT: g 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7349 (mtt180) REVERT: h 106 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6847 (mm-30) REVERT: h 174 THR cc_start: 0.8151 (OUTLIER) cc_final: 0.7891 (p) REVERT: h 253 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8643 (tp) REVERT: i 1 MET cc_start: 0.7176 (ttm) cc_final: 0.6735 (mtp) REVERT: i 98 ASN cc_start: 0.8412 (OUTLIER) cc_final: 0.8003 (p0) REVERT: j 1 MET cc_start: 0.6816 (ttm) cc_final: 0.6594 (mtp) REVERT: j 17 GLN cc_start: 0.7801 (mt0) cc_final: 0.7535 (mt0) REVERT: j 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: k 1 MET cc_start: 0.6798 (ttm) cc_final: 0.6366 (ttm) REVERT: k 106 GLU cc_start: 0.7144 (tp30) cc_final: 0.6774 (tp30) REVERT: k 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7349 (mtt180) REVERT: l 106 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6877 (mm-30) REVERT: l 174 THR cc_start: 0.8143 (OUTLIER) cc_final: 0.7884 (p) REVERT: l 253 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8637 (tp) REVERT: m 1 MET cc_start: 0.7223 (ttm) cc_final: 0.6731 (mtp) REVERT: m 98 ASN cc_start: 0.8411 (OUTLIER) cc_final: 0.8008 (p0) REVERT: n 106 GLU cc_start: 0.6978 (tp30) cc_final: 0.6667 (tp30) REVERT: n 113 GLU cc_start: 0.7570 (tt0) cc_final: 0.7227 (tt0) REVERT: n 154 ARG cc_start: 0.7729 (mtt90) cc_final: 0.7507 (mmt180) REVERT: n 192 ARG cc_start: 0.7776 (mpt90) cc_final: 0.7495 (mtt180) REVERT: o 1 MET cc_start: 0.6799 (ttm) cc_final: 0.6396 (ttm) REVERT: o 106 GLU cc_start: 0.7143 (tp30) cc_final: 0.6768 (tp30) REVERT: o 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7350 (mtt180) REVERT: p 106 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6877 (mm-30) REVERT: p 174 THR cc_start: 0.8152 (OUTLIER) cc_final: 0.7891 (p) REVERT: p 253 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8643 (tp) REVERT: q 1 MET cc_start: 0.7181 (ttm) cc_final: 0.6732 (mtp) REVERT: q 98 ASN cc_start: 0.8405 (OUTLIER) cc_final: 0.7997 (p0) REVERT: r 106 GLU cc_start: 0.6979 (tp30) cc_final: 0.6666 (tp30) REVERT: r 113 GLU cc_start: 0.7567 (tt0) cc_final: 0.7225 (tt0) REVERT: r 154 ARG cc_start: 0.7730 (mtt90) cc_final: 0.7509 (mmt180) REVERT: r 192 ARG cc_start: 0.7778 (mpt90) cc_final: 0.7500 (mtt180) REVERT: s 17 GLN cc_start: 0.7831 (mt0) cc_final: 0.7561 (mt0) REVERT: s 154 ARG cc_start: 0.7821 (mtt90) cc_final: 0.7559 (mtt-85) REVERT: t 106 GLU cc_start: 0.7097 (mm-30) cc_final: 0.6876 (mm-30) REVERT: t 174 THR cc_start: 0.8146 (OUTLIER) cc_final: 0.7888 (p) REVERT: t 253 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8634 (tp) REVERT: u 1 MET cc_start: 0.7181 (ttm) cc_final: 0.6732 (mtp) REVERT: u 98 ASN cc_start: 0.8406 (OUTLIER) cc_final: 0.8000 (p0) REVERT: u 192 ARG cc_start: 0.7767 (mpt90) cc_final: 0.7360 (mtt180) REVERT: v 106 GLU cc_start: 0.6979 (tp30) cc_final: 0.6667 (tp30) REVERT: v 113 GLU cc_start: 0.7567 (tt0) cc_final: 0.7231 (tt0) REVERT: v 154 ARG cc_start: 0.7727 (mtt90) cc_final: 0.7504 (mmt180) REVERT: v 192 ARG cc_start: 0.7780 (mpt90) cc_final: 0.7499 (mtt180) REVERT: w 1 MET cc_start: 0.6814 (ttm) cc_final: 0.6585 (mtp) REVERT: w 17 GLN cc_start: 0.7834 (mt0) cc_final: 0.7564 (mt0) REVERT: w 154 ARG cc_start: 0.7819 (mtt90) cc_final: 0.7563 (mtt-85) REVERT: x 1 MET cc_start: 0.6806 (ttm) cc_final: 0.6416 (ttm) REVERT: x 106 GLU cc_start: 0.7146 (tp30) cc_final: 0.6773 (tp30) REVERT: x 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7349 (mtt180) outliers start: 323 outliers final: 170 residues processed: 1215 average time/residue: 2.1126 time to fit residues: 3503.1512 Evaluate side-chains 1151 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 946 time to evaluate : 11.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain F residue 235 VAL Chi-restraints excluded: chain G residue 174 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 156 LEU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain L residue 235 VAL Chi-restraints excluded: chain M residue 174 THR Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain U residue 235 VAL Chi-restraints excluded: chain V residue 174 THR Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Z residue 174 THR Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 156 LEU Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 3 residue 235 VAL Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 190 CYS Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 6 residue 235 VAL Chi-restraints excluded: chain 7 residue 174 THR Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain a residue 235 VAL Chi-restraints excluded: chain b residue 174 THR Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 156 LEU Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 156 LEU Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain g residue 235 VAL Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain k residue 235 VAL Chi-restraints excluded: chain l residue 174 THR Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain o residue 235 VAL Chi-restraints excluded: chain p residue 174 THR Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 156 LEU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain t residue 174 THR Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 156 LEU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Chi-restraints excluded: chain x residue 235 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1399 optimal weight: 0.8980 chunk 163 optimal weight: 7.9990 chunk 826 optimal weight: 2.9990 chunk 1059 optimal weight: 4.9990 chunk 821 optimal weight: 8.9990 chunk 1221 optimal weight: 9.9990 chunk 810 optimal weight: 4.9990 chunk 1445 optimal weight: 5.9990 chunk 904 optimal weight: 10.0000 chunk 881 optimal weight: 0.8980 chunk 667 optimal weight: 2.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN H 17 GLN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN T 17 GLN U 17 GLN W 17 GLN X 17 GLN X 21 ASN Y 179 ASN 0 17 GLN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 8 17 GLN 9 179 ASN a 17 GLN c 17 GLN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN i 17 GLN j 179 ASN k 17 GLN m 17 GLN n 17 GLN n 21 ASN o 17 GLN q 17 GLN r 17 GLN r 21 ASN s 179 ASN u 17 GLN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8186 moved from start: 0.1340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 129300 Z= 0.203 Angle : 0.516 4.931 174660 Z= 0.278 Chirality : 0.043 0.143 19260 Planarity : 0.003 0.030 22260 Dihedral : 6.289 38.478 17784 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 2.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 1.92 % Allowed : 14.16 % Favored : 83.92 % 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: 0.87 (0.07), residues: 15360 helix: 3.01 (0.07), residues: 5040 sheet: -0.22 (0.08), residues: 4080 loop : -0.93 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP x 45 HIS 0.001 0.000 HIS N 50 PHE 0.008 0.001 PHE U 36 TYR 0.009 0.001 TYR h 47 ARG 0.005 0.000 ARG c 192 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1147 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 885 time to evaluate : 11.235 Fit side-chains REVERT: A 106 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6760 (mm-30) REVERT: A 253 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8611 (tp) REVERT: B 1 MET cc_start: 0.7205 (ttm) cc_final: 0.6733 (mtp) REVERT: B 98 ASN cc_start: 0.8339 (OUTLIER) cc_final: 0.7935 (p0) REVERT: B 192 ARG cc_start: 0.7691 (mpt90) cc_final: 0.7355 (mtt180) REVERT: C 106 GLU cc_start: 0.6874 (tp30) cc_final: 0.6426 (tp30) REVERT: C 113 GLU cc_start: 0.7579 (tt0) cc_final: 0.7240 (tt0) REVERT: C 192 ARG cc_start: 0.7730 (mpt90) cc_final: 0.7486 (mtt180) REVERT: D 17 GLN cc_start: 0.7779 (mt0) cc_final: 0.7492 (mt0) REVERT: D 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7524 (mtt-85) REVERT: E 1 MET cc_start: 0.6782 (ttm) cc_final: 0.6392 (ttm) REVERT: E 106 GLU cc_start: 0.6988 (tp30) cc_final: 0.6619 (tp30) REVERT: E 192 ARG cc_start: 0.7639 (mpt90) cc_final: 0.7271 (mtt180) REVERT: F 1 MET cc_start: 0.6777 (ttm) cc_final: 0.6387 (ttm) REVERT: F 106 GLU cc_start: 0.6986 (tp30) cc_final: 0.6617 (tp30) REVERT: F 192 ARG cc_start: 0.7686 (mpt90) cc_final: 0.7325 (mtt180) REVERT: G 106 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6761 (mm-30) REVERT: G 253 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8610 (tp) REVERT: H 1 MET cc_start: 0.7214 (ttm) cc_final: 0.6740 (mtp) REVERT: H 98 ASN cc_start: 0.8340 (OUTLIER) cc_final: 0.7938 (p0) REVERT: H 192 ARG cc_start: 0.7745 (mpt90) cc_final: 0.7404 (mtt180) REVERT: I 106 GLU cc_start: 0.6873 (tp30) cc_final: 0.6423 (tp30) REVERT: I 113 GLU cc_start: 0.7582 (tt0) cc_final: 0.7243 (tt0) REVERT: I 192 ARG cc_start: 0.7725 (mpt90) cc_final: 0.7483 (mtt180) REVERT: J 17 GLN cc_start: 0.7772 (mt0) cc_final: 0.7490 (mt0) REVERT: J 28 LYS cc_start: 0.8404 (ttmt) cc_final: 0.8169 (ttmm) REVERT: J 154 ARG cc_start: 0.7768 (mtt90) cc_final: 0.7529 (mtt-85) REVERT: K 17 GLN cc_start: 0.7793 (mt0) cc_final: 0.7508 (mt0) REVERT: K 28 LYS cc_start: 0.8404 (ttmt) cc_final: 0.8173 (ttmm) REVERT: K 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7523 (mtt-85) REVERT: K 188 GLU cc_start: 0.7590 (mm-30) cc_final: 0.7383 (mm-30) REVERT: L 1 MET cc_start: 0.6785 (ttm) cc_final: 0.6396 (ttm) REVERT: L 106 GLU cc_start: 0.6987 (tp30) cc_final: 0.6616 (tp30) REVERT: L 192 ARG cc_start: 0.7636 (mpt90) cc_final: 0.7267 (mtt180) REVERT: M 106 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6762 (mm-30) REVERT: M 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8630 (tp) REVERT: N 1 MET cc_start: 0.7163 (ttm) cc_final: 0.6684 (mtp) REVERT: N 98 ASN cc_start: 0.8344 (OUTLIER) cc_final: 0.7945 (p0) REVERT: N 192 ARG cc_start: 0.7549 (mtt90) cc_final: 0.7120 (mtt180) REVERT: O 106 GLU cc_start: 0.6870 (tp30) cc_final: 0.6425 (tp30) REVERT: O 113 GLU cc_start: 0.7581 (tt0) cc_final: 0.7242 (tt0) REVERT: O 192 ARG cc_start: 0.7732 (mpt90) cc_final: 0.7486 (mtt180) REVERT: P 106 GLU cc_start: 0.6867 (tp30) cc_final: 0.6422 (tp30) REVERT: P 113 GLU cc_start: 0.7583 (tt0) cc_final: 0.7245 (tt0) REVERT: P 192 ARG cc_start: 0.7731 (mpt90) cc_final: 0.7488 (mtt180) REVERT: Q 17 GLN cc_start: 0.7761 (mt0) cc_final: 0.7476 (mt0) REVERT: Q 28 LYS cc_start: 0.8405 (ttmt) cc_final: 0.8173 (ttmm) REVERT: Q 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7527 (mtt-85) REVERT: Q 188 GLU cc_start: 0.7556 (mm-30) cc_final: 0.7353 (mm-30) REVERT: R 1 MET cc_start: 0.6773 (ttm) cc_final: 0.6412 (ttm) REVERT: R 106 GLU cc_start: 0.6986 (tp30) cc_final: 0.6615 (tp30) REVERT: R 192 ARG cc_start: 0.7686 (mpt90) cc_final: 0.7322 (mtt180) REVERT: S 106 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6763 (mm-30) REVERT: S 253 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8610 (tp) REVERT: T 1 MET cc_start: 0.6883 (ttm) cc_final: 0.6392 (mtp) REVERT: T 98 ASN cc_start: 0.8342 (OUTLIER) cc_final: 0.7942 (p0) REVERT: T 192 ARG cc_start: 0.7710 (mpt90) cc_final: 0.7379 (mtt180) REVERT: U 1 MET cc_start: 0.6784 (ttm) cc_final: 0.6395 (ttm) REVERT: U 106 GLU cc_start: 0.6983 (tp30) cc_final: 0.6618 (tp30) REVERT: U 192 ARG cc_start: 0.7641 (mpt90) cc_final: 0.7272 (mtt180) REVERT: V 106 GLU cc_start: 0.7003 (mm-30) cc_final: 0.6760 (mm-30) REVERT: V 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8630 (tp) REVERT: W 1 MET cc_start: 0.6880 (ttm) cc_final: 0.6408 (mtp) REVERT: W 98 ASN cc_start: 0.8333 (OUTLIER) cc_final: 0.7936 (p0) REVERT: W 192 ARG cc_start: 0.7550 (mtt90) cc_final: 0.7119 (mtt180) REVERT: X 106 GLU cc_start: 0.6864 (tp30) cc_final: 0.6422 (tp30) REVERT: X 113 GLU cc_start: 0.7585 (tt0) cc_final: 0.7247 (tt0) REVERT: X 154 ARG cc_start: 0.7748 (mtt90) cc_final: 0.7545 (mmt180) REVERT: X 192 ARG cc_start: 0.7726 (mpt90) cc_final: 0.7487 (mtt180) REVERT: Y 1 MET cc_start: 0.6844 (ttm) cc_final: 0.6621 (mtp) REVERT: Y 17 GLN cc_start: 0.7758 (mt0) cc_final: 0.7472 (mt0) REVERT: Y 28 LYS cc_start: 0.8401 (ttmt) cc_final: 0.8167 (ttmm) REVERT: Y 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7527 (mtt-85) REVERT: Z 106 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6763 (mm-30) REVERT: Z 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8631 (tp) REVERT: 0 1 MET cc_start: 0.6866 (ttm) cc_final: 0.6326 (mtp) REVERT: 0 98 ASN cc_start: 0.8344 (OUTLIER) cc_final: 0.7942 (p0) REVERT: 0 192 ARG cc_start: 0.7709 (mpt90) cc_final: 0.7381 (mtt180) REVERT: 1 106 GLU cc_start: 0.6866 (tp30) cc_final: 0.6421 (tp30) REVERT: 1 113 GLU cc_start: 0.7582 (tt0) cc_final: 0.7243 (tt0) REVERT: 1 192 ARG cc_start: 0.7731 (mpt90) cc_final: 0.7484 (mtt180) REVERT: 2 1 MET cc_start: 0.6851 (ttm) cc_final: 0.6623 (mtp) REVERT: 2 17 GLN cc_start: 0.7760 (mt0) cc_final: 0.7475 (mt0) REVERT: 2 28 LYS cc_start: 0.8403 (ttmt) cc_final: 0.8170 (ttmm) REVERT: 2 154 ARG cc_start: 0.7771 (mtt90) cc_final: 0.7533 (mtt-85) REVERT: 3 1 MET cc_start: 0.6780 (ttm) cc_final: 0.6392 (ttm) REVERT: 3 106 GLU cc_start: 0.6984 (tp30) cc_final: 0.6614 (tp30) REVERT: 3 192 ARG cc_start: 0.7639 (mpt90) cc_final: 0.7268 (mtt180) REVERT: 4 106 GLU cc_start: 0.6876 (tp30) cc_final: 0.6483 (tp30) REVERT: 4 113 GLU cc_start: 0.7580 (tt0) cc_final: 0.7242 (tt0) REVERT: 4 192 ARG cc_start: 0.7729 (mpt90) cc_final: 0.7484 (mtt180) REVERT: 5 17 GLN cc_start: 0.7759 (mt0) cc_final: 0.7474 (mt0) REVERT: 5 28 LYS cc_start: 0.8402 (ttmt) cc_final: 0.8168 (ttmm) REVERT: 5 154 ARG cc_start: 0.7770 (mtt90) cc_final: 0.7531 (mtt-85) REVERT: 6 1 MET cc_start: 0.6781 (ttm) cc_final: 0.6391 (ttm) REVERT: 6 106 GLU cc_start: 0.6987 (tp30) cc_final: 0.6617 (tp30) REVERT: 6 192 ARG cc_start: 0.7690 (mpt90) cc_final: 0.7324 (mtt180) REVERT: 7 106 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6760 (mm-30) REVERT: 7 253 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8629 (tp) REVERT: 8 1 MET cc_start: 0.7214 (ttm) cc_final: 0.6738 (mtp) REVERT: 8 98 ASN cc_start: 0.8327 (OUTLIER) cc_final: 0.7927 (p0) REVERT: 8 192 ARG cc_start: 0.7548 (mtt90) cc_final: 0.7123 (mtt180) REVERT: 9 17 GLN cc_start: 0.7771 (mt0) cc_final: 0.7490 (mt0) REVERT: 9 28 LYS cc_start: 0.8399 (ttmt) cc_final: 0.8166 (ttmm) REVERT: 9 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7530 (mtt-85) REVERT: a 1 MET cc_start: 0.6780 (ttm) cc_final: 0.6419 (ttm) REVERT: a 106 GLU cc_start: 0.6987 (tp30) cc_final: 0.6619 (tp30) REVERT: a 192 ARG cc_start: 0.7689 (mpt90) cc_final: 0.7326 (mtt180) REVERT: b 106 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6759 (mm-30) REVERT: b 253 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8636 (tp) REVERT: c 98 ASN cc_start: 0.8333 (OUTLIER) cc_final: 0.7935 (p0) REVERT: c 192 ARG cc_start: 0.7574 (mtt90) cc_final: 0.7143 (mtt180) REVERT: d 106 GLU cc_start: 0.6870 (tp30) cc_final: 0.6426 (tp30) REVERT: d 113 GLU cc_start: 0.7584 (tt0) cc_final: 0.7244 (tt0) REVERT: d 154 ARG cc_start: 0.7749 (mtt90) cc_final: 0.7548 (mmt180) REVERT: d 192 ARG cc_start: 0.7730 (mpt90) cc_final: 0.7485 (mtt180) REVERT: e 106 GLU cc_start: 0.6866 (tp30) cc_final: 0.6423 (tp30) REVERT: e 113 GLU cc_start: 0.7585 (tt0) cc_final: 0.7246 (tt0) REVERT: e 154 ARG cc_start: 0.7763 (mtt90) cc_final: 0.7490 (mmt180) REVERT: e 192 ARG cc_start: 0.7725 (mpt90) cc_final: 0.7481 (mtt180) REVERT: f 17 GLN cc_start: 0.7760 (mt0) cc_final: 0.7473 (mt0) REVERT: f 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7528 (mtt-85) REVERT: f 188 GLU cc_start: 0.7557 (mm-30) cc_final: 0.7356 (mm-30) REVERT: g 1 MET cc_start: 0.6780 (ttm) cc_final: 0.6391 (ttm) REVERT: g 106 GLU cc_start: 0.6990 (tp30) cc_final: 0.6622 (tp30) REVERT: g 192 ARG cc_start: 0.7693 (mpt90) cc_final: 0.7330 (mtt180) REVERT: h 106 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6760 (mm-30) REVERT: h 253 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8636 (tp) REVERT: i 1 MET cc_start: 0.7209 (ttm) cc_final: 0.6732 (mtp) REVERT: i 98 ASN cc_start: 0.8345 (OUTLIER) cc_final: 0.7942 (p0) REVERT: i 192 ARG cc_start: 0.7552 (mtt90) cc_final: 0.7124 (mtt180) REVERT: j 1 MET cc_start: 0.6810 (ttm) cc_final: 0.6608 (mtp) REVERT: j 17 GLN cc_start: 0.7755 (mt0) cc_final: 0.7472 (mt0) REVERT: j 28 LYS cc_start: 0.8400 (ttmt) cc_final: 0.8167 (ttmm) REVERT: j 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7526 (mtt-85) REVERT: k 1 MET cc_start: 0.6781 (ttm) cc_final: 0.6390 (ttm) REVERT: k 106 GLU cc_start: 0.6985 (tp30) cc_final: 0.6619 (tp30) REVERT: k 192 ARG cc_start: 0.7693 (mpt90) cc_final: 0.7328 (mtt180) REVERT: l 106 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6762 (mm-30) REVERT: l 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8632 (tp) REVERT: m 1 MET cc_start: 0.7212 (ttm) cc_final: 0.6732 (mtp) REVERT: m 98 ASN cc_start: 0.8346 (OUTLIER) cc_final: 0.7947 (p0) REVERT: m 192 ARG cc_start: 0.7549 (mtt90) cc_final: 0.7116 (mtt180) REVERT: n 106 GLU cc_start: 0.6868 (tp30) cc_final: 0.6423 (tp30) REVERT: n 113 GLU cc_start: 0.7584 (tt0) cc_final: 0.7247 (tt0) REVERT: n 192 ARG cc_start: 0.7724 (mpt90) cc_final: 0.7483 (mtt180) REVERT: o 1 MET cc_start: 0.6780 (ttm) cc_final: 0.6391 (ttm) REVERT: o 106 GLU cc_start: 0.6988 (tp30) cc_final: 0.6619 (tp30) REVERT: o 192 ARG cc_start: 0.7693 (mpt90) cc_final: 0.7329 (mtt180) REVERT: p 106 GLU cc_start: 0.7001 (mm-30) cc_final: 0.6759 (mm-30) REVERT: p 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8617 (tp) REVERT: q 1 MET cc_start: 0.7212 (ttm) cc_final: 0.6733 (mtp) REVERT: q 98 ASN cc_start: 0.8336 (OUTLIER) cc_final: 0.7937 (p0) REVERT: q 192 ARG cc_start: 0.7551 (mtt90) cc_final: 0.7122 (mtt180) REVERT: r 106 GLU cc_start: 0.6869 (tp30) cc_final: 0.6424 (tp30) REVERT: r 113 GLU cc_start: 0.7585 (tt0) cc_final: 0.7247 (tt0) REVERT: r 154 ARG cc_start: 0.7759 (mtt90) cc_final: 0.7485 (mmt180) REVERT: r 192 ARG cc_start: 0.7728 (mpt90) cc_final: 0.7488 (mtt180) REVERT: s 17 GLN cc_start: 0.7775 (mt0) cc_final: 0.7488 (mt0) REVERT: s 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7535 (mtt-85) REVERT: t 106 GLU cc_start: 0.7003 (mm-30) cc_final: 0.6761 (mm-30) REVERT: t 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8629 (tp) REVERT: u 1 MET cc_start: 0.7211 (ttm) cc_final: 0.6731 (mtp) REVERT: u 98 ASN cc_start: 0.8335 (OUTLIER) cc_final: 0.7940 (p0) REVERT: u 192 ARG cc_start: 0.7678 (mpt90) cc_final: 0.7317 (mtt180) REVERT: v 106 GLU cc_start: 0.6869 (tp30) cc_final: 0.6425 (tp30) REVERT: v 113 GLU cc_start: 0.7582 (tt0) cc_final: 0.7244 (tt0) REVERT: v 154 ARG cc_start: 0.7761 (mtt90) cc_final: 0.7483 (mmt180) REVERT: v 192 ARG cc_start: 0.7729 (mpt90) cc_final: 0.7487 (mtt180) REVERT: w 17 GLN cc_start: 0.7759 (mt0) cc_final: 0.7472 (mt0) REVERT: w 28 LYS cc_start: 0.8402 (ttmt) cc_final: 0.8167 (ttmm) REVERT: w 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7534 (mtt-85) REVERT: x 1 MET cc_start: 0.6777 (ttm) cc_final: 0.6415 (ttm) REVERT: x 106 GLU cc_start: 0.6985 (tp30) cc_final: 0.6620 (tp30) REVERT: x 192 ARG cc_start: 0.7692 (mpt90) cc_final: 0.7329 (mtt180) outliers start: 262 outliers final: 181 residues processed: 1108 average time/residue: 2.0916 time to fit residues: 3160.7941 Evaluate side-chains 1076 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 871 time to evaluate : 11.078 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 156 LEU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain Q residue 235 VAL Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 156 LEU Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 190 CYS Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 156 LEU Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 156 LEU Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 156 LEU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain s residue 235 VAL Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 156 LEU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 894 optimal weight: 4.9990 chunk 577 optimal weight: 1.9990 chunk 863 optimal weight: 3.9990 chunk 435 optimal weight: 3.9990 chunk 284 optimal weight: 4.9990 chunk 280 optimal weight: 1.9990 chunk 919 optimal weight: 5.9990 chunk 984 optimal weight: 6.9990 chunk 714 optimal weight: 8.9990 chunk 134 optimal weight: 0.9990 chunk 1136 optimal weight: 6.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN H 17 GLN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN U 17 GLN X 17 GLN X 21 ASN Y 179 ASN 0 17 GLN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 9 179 ASN a 17 GLN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN j 179 ASN k 17 GLN n 17 GLN n 21 ASN o 17 GLN r 17 GLN r 21 ASN s 179 ASN u 17 GLN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8186 moved from start: 0.1380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 129300 Z= 0.205 Angle : 0.514 4.864 174660 Z= 0.276 Chirality : 0.044 0.143 19260 Planarity : 0.003 0.030 22260 Dihedral : 6.229 38.839 17784 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 2.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.56 % Favored : 96.44 % Rotamer: Outliers : 1.72 % Allowed : 14.51 % Favored : 83.77 % 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: 0.93 (0.07), residues: 15360 helix: 3.09 (0.07), residues: 5040 sheet: -0.20 (0.08), residues: 4080 loop : -0.90 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP Z 45 HIS 0.001 0.000 HIS q 50 PHE 0.007 0.001 PHE d 114 TYR 0.008 0.001 TYR 7 47 ARG 0.006 0.000 ARG m 192 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1137 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 903 time to evaluate : 10.081 Fit side-chains REVERT: A 106 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6762 (mm-30) REVERT: A 174 THR cc_start: 0.8159 (OUTLIER) cc_final: 0.7919 (p) REVERT: A 253 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8632 (tp) REVERT: B 1 MET cc_start: 0.7174 (ttm) cc_final: 0.6710 (mtp) REVERT: B 98 ASN cc_start: 0.8328 (OUTLIER) cc_final: 0.7949 (p0) REVERT: B 192 ARG cc_start: 0.7660 (mpt90) cc_final: 0.7314 (mtt180) REVERT: C 106 GLU cc_start: 0.6865 (tp30) cc_final: 0.6576 (tp30) REVERT: C 113 GLU cc_start: 0.7578 (tt0) cc_final: 0.7208 (tt0) REVERT: C 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7484 (mtt180) REVERT: D 17 GLN cc_start: 0.7783 (mt0) cc_final: 0.7498 (mt0) REVERT: D 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7527 (mtt-85) REVERT: E 1 MET cc_start: 0.6784 (ttm) cc_final: 0.6425 (ttm) REVERT: E 106 GLU cc_start: 0.6996 (tp30) cc_final: 0.6623 (tp30) REVERT: E 192 ARG cc_start: 0.7710 (mpt90) cc_final: 0.7342 (mtt180) REVERT: F 1 MET cc_start: 0.6771 (ttm) cc_final: 0.6408 (ttm) REVERT: F 106 GLU cc_start: 0.6996 (tp30) cc_final: 0.6622 (tp30) REVERT: F 192 ARG cc_start: 0.7710 (mpt90) cc_final: 0.7339 (mtt180) REVERT: G 106 GLU cc_start: 0.6977 (mm-30) cc_final: 0.6732 (mm-30) REVERT: G 174 THR cc_start: 0.8159 (OUTLIER) cc_final: 0.7917 (p) REVERT: G 253 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8631 (tp) REVERT: H 1 MET cc_start: 0.7126 (ttm) cc_final: 0.6636 (mtp) REVERT: H 98 ASN cc_start: 0.8326 (OUTLIER) cc_final: 0.7948 (p0) REVERT: H 192 ARG cc_start: 0.7728 (mpt90) cc_final: 0.7376 (mtt180) REVERT: I 106 GLU cc_start: 0.6865 (tp30) cc_final: 0.6575 (tp30) REVERT: I 113 GLU cc_start: 0.7581 (tt0) cc_final: 0.7212 (tt0) REVERT: I 192 ARG cc_start: 0.7737 (mpt90) cc_final: 0.7482 (mtt180) REVERT: J 17 GLN cc_start: 0.7810 (mt0) cc_final: 0.7539 (mt0) REVERT: J 28 LYS cc_start: 0.8406 (ttmt) cc_final: 0.8169 (ttmm) REVERT: J 154 ARG cc_start: 0.7772 (mtt90) cc_final: 0.7527 (mtt-85) REVERT: K 17 GLN cc_start: 0.7776 (mt0) cc_final: 0.7496 (mt0) REVERT: K 28 LYS cc_start: 0.8409 (ttmt) cc_final: 0.8157 (ttmt) REVERT: K 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7528 (mtt-85) REVERT: K 188 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7390 (mm-30) REVERT: L 1 MET cc_start: 0.6785 (ttm) cc_final: 0.6428 (ttm) REVERT: L 106 GLU cc_start: 0.6996 (tp30) cc_final: 0.6621 (tp30) REVERT: L 192 ARG cc_start: 0.7708 (mpt90) cc_final: 0.7338 (mtt180) REVERT: M 106 GLU cc_start: 0.6975 (mm-30) cc_final: 0.6731 (mm-30) REVERT: M 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7923 (p) REVERT: M 253 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8632 (tp) REVERT: N 1 MET cc_start: 0.7176 (ttm) cc_final: 0.6714 (mtp) REVERT: N 98 ASN cc_start: 0.8332 (OUTLIER) cc_final: 0.7956 (p0) REVERT: N 192 ARG cc_start: 0.7562 (mtt90) cc_final: 0.7118 (mtt180) REVERT: O 106 GLU cc_start: 0.6879 (tp30) cc_final: 0.6541 (tp30) REVERT: O 113 GLU cc_start: 0.7580 (tt0) cc_final: 0.7208 (tt0) REVERT: O 192 ARG cc_start: 0.7719 (mpt90) cc_final: 0.7483 (mtt180) REVERT: P 106 GLU cc_start: 0.6878 (tp30) cc_final: 0.6538 (tp30) REVERT: P 113 GLU cc_start: 0.7583 (tt0) cc_final: 0.7211 (tt0) REVERT: P 192 ARG cc_start: 0.7719 (mpt90) cc_final: 0.7486 (mtt180) REVERT: Q 17 GLN cc_start: 0.7763 (mt0) cc_final: 0.7479 (mt0) REVERT: Q 28 LYS cc_start: 0.8411 (ttmt) cc_final: 0.8174 (ttmm) REVERT: Q 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7529 (mtt-85) REVERT: Q 188 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7330 (mm-30) REVERT: R 1 MET cc_start: 0.6783 (ttm) cc_final: 0.6533 (ttm) REVERT: R 106 GLU cc_start: 0.6995 (tp30) cc_final: 0.6619 (tp30) REVERT: R 192 ARG cc_start: 0.7710 (mpt90) cc_final: 0.7336 (mtt180) REVERT: S 106 GLU cc_start: 0.7006 (mm-30) cc_final: 0.6764 (mm-30) REVERT: S 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8632 (tp) REVERT: T 1 MET cc_start: 0.6809 (ttm) cc_final: 0.6354 (mtp) REVERT: T 98 ASN cc_start: 0.8331 (OUTLIER) cc_final: 0.7953 (p0) REVERT: T 192 ARG cc_start: 0.7701 (mpt90) cc_final: 0.7362 (mtt180) REVERT: U 1 MET cc_start: 0.6785 (ttm) cc_final: 0.6428 (ttm) REVERT: U 106 GLU cc_start: 0.6993 (tp30) cc_final: 0.6623 (tp30) REVERT: U 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7343 (mtt180) REVERT: V 106 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6763 (mm-30) REVERT: V 174 THR cc_start: 0.8159 (OUTLIER) cc_final: 0.7913 (p) REVERT: V 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8633 (tp) REVERT: W 1 MET cc_start: 0.6799 (ttm) cc_final: 0.6346 (mtp) REVERT: W 98 ASN cc_start: 0.8314 (OUTLIER) cc_final: 0.7905 (p0) REVERT: W 192 ARG cc_start: 0.7563 (mtt90) cc_final: 0.7125 (mtt180) REVERT: X 106 GLU cc_start: 0.6854 (tp30) cc_final: 0.6573 (tp30) REVERT: X 113 GLU cc_start: 0.7583 (tt0) cc_final: 0.7213 (tt0) REVERT: X 192 ARG cc_start: 0.7738 (mpt90) cc_final: 0.7485 (mtt180) REVERT: Y 17 GLN cc_start: 0.7746 (mt0) cc_final: 0.7460 (mt0) REVERT: Y 28 LYS cc_start: 0.8405 (ttmt) cc_final: 0.8165 (ttmm) REVERT: Y 154 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7529 (mtt-85) REVERT: Z 106 GLU cc_start: 0.7006 (mm-30) cc_final: 0.6762 (mm-30) REVERT: Z 174 THR cc_start: 0.8165 (OUTLIER) cc_final: 0.7922 (p) REVERT: Z 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8633 (tp) REVERT: 0 1 MET cc_start: 0.6795 (ttm) cc_final: 0.6291 (mtp) REVERT: 0 98 ASN cc_start: 0.8332 (OUTLIER) cc_final: 0.7952 (p0) REVERT: 0 192 ARG cc_start: 0.7717 (mpt90) cc_final: 0.7377 (mtt180) REVERT: 1 106 GLU cc_start: 0.6858 (tp30) cc_final: 0.6573 (tp30) REVERT: 1 113 GLU cc_start: 0.7580 (tt0) cc_final: 0.7209 (tt0) REVERT: 1 192 ARG cc_start: 0.7717 (mpt90) cc_final: 0.7481 (mtt180) REVERT: 2 17 GLN cc_start: 0.7761 (mt0) cc_final: 0.7478 (mt0) REVERT: 2 28 LYS cc_start: 0.8407 (ttmt) cc_final: 0.8169 (ttmm) REVERT: 2 154 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7532 (mtt-85) REVERT: 3 1 MET cc_start: 0.6779 (ttm) cc_final: 0.6422 (ttm) REVERT: 3 106 GLU cc_start: 0.6995 (tp30) cc_final: 0.6619 (tp30) REVERT: 3 192 ARG cc_start: 0.7710 (mpt90) cc_final: 0.7339 (mtt180) REVERT: 4 106 GLU cc_start: 0.6861 (tp30) cc_final: 0.6572 (tp30) REVERT: 4 113 GLU cc_start: 0.7577 (tt0) cc_final: 0.7210 (tt0) REVERT: 4 192 ARG cc_start: 0.7742 (mpt90) cc_final: 0.7483 (mtt180) REVERT: 5 17 GLN cc_start: 0.7762 (mt0) cc_final: 0.7478 (mt0) REVERT: 5 28 LYS cc_start: 0.8406 (ttmt) cc_final: 0.8166 (ttmm) REVERT: 5 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7528 (mtt-85) REVERT: 6 1 MET cc_start: 0.6784 (ttm) cc_final: 0.6423 (ttm) REVERT: 6 106 GLU cc_start: 0.6994 (tp30) cc_final: 0.6620 (tp30) REVERT: 6 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7338 (mtt180) REVERT: 7 106 GLU cc_start: 0.7003 (mm-30) cc_final: 0.6762 (mm-30) REVERT: 7 174 THR cc_start: 0.8159 (OUTLIER) cc_final: 0.7918 (p) REVERT: 7 253 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8631 (tp) REVERT: 8 1 MET cc_start: 0.7127 (ttm) cc_final: 0.6634 (mtp) REVERT: 8 98 ASN cc_start: 0.8307 (OUTLIER) cc_final: 0.7896 (p0) REVERT: 8 192 ARG cc_start: 0.7557 (mtt90) cc_final: 0.7024 (mtt-85) REVERT: 9 17 GLN cc_start: 0.7776 (mt0) cc_final: 0.7495 (mt0) REVERT: 9 28 LYS cc_start: 0.8403 (ttmt) cc_final: 0.8166 (ttmm) REVERT: 9 154 ARG cc_start: 0.7774 (mtt90) cc_final: 0.7530 (mtt-85) REVERT: a 1 MET cc_start: 0.6792 (ttm) cc_final: 0.6435 (ttm) REVERT: a 106 GLU cc_start: 0.6993 (tp30) cc_final: 0.6620 (tp30) REVERT: a 192 ARG cc_start: 0.7711 (mpt90) cc_final: 0.7340 (mtt180) REVERT: b 106 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6762 (mm-30) REVERT: b 174 THR cc_start: 0.8165 (OUTLIER) cc_final: 0.7922 (p) REVERT: b 253 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8639 (tp) REVERT: c 98 ASN cc_start: 0.8314 (OUTLIER) cc_final: 0.7904 (p0) REVERT: c 192 ARG cc_start: 0.7564 (mtt90) cc_final: 0.7026 (mtt-85) REVERT: d 106 GLU cc_start: 0.6860 (tp30) cc_final: 0.6577 (tp30) REVERT: d 113 GLU cc_start: 0.7580 (tt0) cc_final: 0.7209 (tt0) REVERT: d 154 ARG cc_start: 0.7755 (mtt90) cc_final: 0.7490 (mmt180) REVERT: d 192 ARG cc_start: 0.7718 (mpt90) cc_final: 0.7483 (mtt180) REVERT: e 106 GLU cc_start: 0.6856 (tp30) cc_final: 0.6574 (tp30) REVERT: e 113 GLU cc_start: 0.7582 (tt0) cc_final: 0.7212 (tt0) REVERT: e 154 ARG cc_start: 0.7754 (mtt90) cc_final: 0.7490 (mmt180) REVERT: e 192 ARG cc_start: 0.7715 (mpt90) cc_final: 0.7479 (mtt180) REVERT: f 17 GLN cc_start: 0.7756 (mt0) cc_final: 0.7477 (mt0) REVERT: f 154 ARG cc_start: 0.7773 (mtt90) cc_final: 0.7528 (mtt-85) REVERT: f 188 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7332 (mm-30) REVERT: g 1 MET cc_start: 0.6783 (ttm) cc_final: 0.6424 (ttm) REVERT: g 106 GLU cc_start: 0.6998 (tp30) cc_final: 0.6623 (tp30) REVERT: g 192 ARG cc_start: 0.7716 (mpt90) cc_final: 0.7343 (mtt180) REVERT: h 106 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6764 (mm-30) REVERT: h 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7922 (p) REVERT: h 253 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8639 (tp) REVERT: i 1 MET cc_start: 0.7121 (ttm) cc_final: 0.6628 (mtp) REVERT: i 98 ASN cc_start: 0.8332 (OUTLIER) cc_final: 0.7955 (p0) REVERT: i 192 ARG cc_start: 0.7571 (mtt90) cc_final: 0.7130 (mtt180) REVERT: j 1 MET cc_start: 0.6807 (ttm) cc_final: 0.6606 (mtp) REVERT: j 17 GLN cc_start: 0.7759 (mt0) cc_final: 0.7496 (mt0) REVERT: j 28 LYS cc_start: 0.8404 (ttmt) cc_final: 0.8166 (ttmm) REVERT: j 154 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7529 (mtt-85) REVERT: k 1 MET cc_start: 0.6782 (ttm) cc_final: 0.6421 (ttm) REVERT: k 106 GLU cc_start: 0.6992 (tp30) cc_final: 0.6623 (tp30) REVERT: k 192 ARG cc_start: 0.7718 (mpt90) cc_final: 0.7342 (mtt180) REVERT: l 106 GLU cc_start: 0.7006 (mm-30) cc_final: 0.6765 (mm-30) REVERT: l 174 THR cc_start: 0.8158 (OUTLIER) cc_final: 0.7913 (p) REVERT: l 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8634 (tp) REVERT: m 1 MET cc_start: 0.7126 (ttm) cc_final: 0.6630 (mtp) REVERT: m 98 ASN cc_start: 0.8334 (OUTLIER) cc_final: 0.7957 (p0) REVERT: m 192 ARG cc_start: 0.7562 (mtt90) cc_final: 0.7121 (mtt180) REVERT: n 106 GLU cc_start: 0.6857 (tp30) cc_final: 0.6574 (tp30) REVERT: n 113 GLU cc_start: 0.7583 (tt0) cc_final: 0.7213 (tt0) REVERT: n 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7481 (mtt180) REVERT: o 1 MET cc_start: 0.6775 (ttm) cc_final: 0.6413 (ttm) REVERT: o 106 GLU cc_start: 0.6996 (tp30) cc_final: 0.6621 (tp30) REVERT: o 192 ARG cc_start: 0.7716 (mpt90) cc_final: 0.7343 (mtt180) REVERT: p 106 GLU cc_start: 0.7004 (mm-30) cc_final: 0.6763 (mm-30) REVERT: p 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7922 (p) REVERT: p 253 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8639 (tp) REVERT: q 1 MET cc_start: 0.7127 (ttm) cc_final: 0.6632 (mtp) REVERT: q 98 ASN cc_start: 0.8317 (OUTLIER) cc_final: 0.7907 (p0) REVERT: q 192 ARG cc_start: 0.7571 (mtt90) cc_final: 0.7037 (mtt-85) REVERT: r 106 GLU cc_start: 0.6877 (tp30) cc_final: 0.6539 (tp30) REVERT: r 113 GLU cc_start: 0.7581 (tt0) cc_final: 0.7211 (tt0) REVERT: r 154 ARG cc_start: 0.7751 (mtt90) cc_final: 0.7485 (mmt180) REVERT: r 192 ARG cc_start: 0.7711 (mpt90) cc_final: 0.7486 (mtt180) REVERT: s 17 GLN cc_start: 0.7779 (mt0) cc_final: 0.7514 (mt0) REVERT: s 154 ARG cc_start: 0.7775 (mtt90) cc_final: 0.7530 (mtt-85) REVERT: t 106 GLU cc_start: 0.7005 (mm-30) cc_final: 0.6762 (mm-30) REVERT: t 174 THR cc_start: 0.8159 (OUTLIER) cc_final: 0.7913 (p) REVERT: t 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8633 (tp) REVERT: u 1 MET cc_start: 0.7125 (ttm) cc_final: 0.6631 (mtp) REVERT: u 98 ASN cc_start: 0.8318 (OUTLIER) cc_final: 0.7908 (p0) REVERT: u 192 ARG cc_start: 0.7678 (mpt90) cc_final: 0.7334 (mtt180) REVERT: v 106 GLU cc_start: 0.6859 (tp30) cc_final: 0.6576 (tp30) REVERT: v 113 GLU cc_start: 0.7583 (tt0) cc_final: 0.7211 (tt0) REVERT: v 154 ARG cc_start: 0.7751 (mtt90) cc_final: 0.7487 (mmt180) REVERT: v 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7484 (mtt180) REVERT: w 17 GLN cc_start: 0.7757 (mt0) cc_final: 0.7476 (mt0) REVERT: w 28 LYS cc_start: 0.8406 (ttmt) cc_final: 0.8166 (ttmm) REVERT: w 154 ARG cc_start: 0.7776 (mtt90) cc_final: 0.7531 (mtt-85) REVERT: x 1 MET cc_start: 0.6790 (ttm) cc_final: 0.6433 (ttm) REVERT: x 106 GLU cc_start: 0.6994 (tp30) cc_final: 0.6623 (tp30) REVERT: x 192 ARG cc_start: 0.7714 (mpt90) cc_final: 0.7339 (mtt180) outliers start: 234 outliers final: 182 residues processed: 1100 average time/residue: 2.0810 time to fit residues: 3135.8245 Evaluate side-chains 1097 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 880 time to evaluate : 11.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain G residue 174 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 156 LEU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain M residue 174 THR Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain Q residue 235 VAL Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 174 THR Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Z residue 174 THR Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 156 LEU Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 190 CYS Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 7 residue 174 THR Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 174 THR Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 156 LEU Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 156 LEU Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 98 ASN Chi-restraints excluded: chain l residue 174 THR Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain p residue 174 THR Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 156 LEU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain s residue 235 VAL Chi-restraints excluded: chain t residue 174 THR Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 156 LEU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1315 optimal weight: 4.9990 chunk 1385 optimal weight: 5.9990 chunk 1263 optimal weight: 2.9990 chunk 1347 optimal weight: 8.9990 chunk 1384 optimal weight: 2.9990 chunk 810 optimal weight: 4.9990 chunk 586 optimal weight: 5.9990 chunk 1057 optimal weight: 0.9980 chunk 413 optimal weight: 9.9990 chunk 1217 optimal weight: 10.0000 chunk 1274 optimal weight: 9.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN T 17 GLN U 17 GLN W 17 GLN X 17 GLN X 21 ASN Y 179 ASN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 8 17 GLN 9 179 ASN a 17 GLN c 17 GLN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN i 17 GLN j 179 ASN k 17 GLN m 17 GLN n 17 GLN n 21 ASN o 17 GLN q 17 GLN r 17 GLN r 21 ASN s 179 ASN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.1316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 129300 Z= 0.254 Angle : 0.553 5.032 174660 Z= 0.296 Chirality : 0.045 0.147 19260 Planarity : 0.004 0.032 22260 Dihedral : 6.329 38.897 17784 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 2.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 1.74 % Allowed : 14.74 % Favored : 83.52 % 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: 0.85 (0.07), residues: 15360 helix: 2.99 (0.07), residues: 5040 sheet: -0.16 (0.08), residues: 4080 loop : -0.99 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP Z 45 HIS 0.001 0.000 HIS B 50 PHE 0.010 0.002 PHE k 134 TYR 0.009 0.001 TYR l 47 ARG 0.005 0.000 ARG m 192 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1139 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 902 time to evaluate : 11.347 Fit side-chains REVERT: A 106 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6823 (mm-30) REVERT: A 174 THR cc_start: 0.8163 (OUTLIER) cc_final: 0.7907 (p) REVERT: A 253 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8619 (tp) REVERT: B 1 MET cc_start: 0.7141 (ttm) cc_final: 0.6645 (mtp) REVERT: B 98 ASN cc_start: 0.8315 (OUTLIER) cc_final: 0.7913 (p0) REVERT: B 192 ARG cc_start: 0.7697 (mpt90) cc_final: 0.7344 (mtt180) REVERT: C 106 GLU cc_start: 0.6913 (tp30) cc_final: 0.6559 (tp30) REVERT: C 113 GLU cc_start: 0.7564 (tt0) cc_final: 0.7199 (tt0) REVERT: C 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7493 (mtt180) REVERT: D 17 GLN cc_start: 0.7833 (mt0) cc_final: 0.7548 (mt0) REVERT: D 154 ARG cc_start: 0.7814 (mtt90) cc_final: 0.7563 (mtt-85) REVERT: E 1 MET cc_start: 0.6778 (ttm) cc_final: 0.6532 (ttm) REVERT: E 106 GLU cc_start: 0.7038 (tp30) cc_final: 0.6667 (tp30) REVERT: E 192 ARG cc_start: 0.7728 (mpt90) cc_final: 0.7333 (mtt180) REVERT: F 1 MET cc_start: 0.6764 (ttm) cc_final: 0.6516 (ttm) REVERT: F 106 GLU cc_start: 0.7036 (tp30) cc_final: 0.6664 (tp30) REVERT: F 192 ARG cc_start: 0.7744 (mpt90) cc_final: 0.7347 (mtt180) REVERT: G 106 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6825 (mm-30) REVERT: G 174 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7905 (p) REVERT: G 253 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8617 (tp) REVERT: H 1 MET cc_start: 0.7136 (ttm) cc_final: 0.6639 (mtp) REVERT: H 98 ASN cc_start: 0.8313 (OUTLIER) cc_final: 0.7913 (p0) REVERT: H 192 ARG cc_start: 0.7774 (mpt90) cc_final: 0.7401 (mtt180) REVERT: I 106 GLU cc_start: 0.6912 (tp30) cc_final: 0.6558 (tp30) REVERT: I 113 GLU cc_start: 0.7568 (tt0) cc_final: 0.7210 (tt0) REVERT: I 192 ARG cc_start: 0.7692 (mpt90) cc_final: 0.7457 (mtt180) REVERT: J 17 GLN cc_start: 0.7798 (mt0) cc_final: 0.7553 (mt0) REVERT: J 28 LYS cc_start: 0.8426 (ttmt) cc_final: 0.8171 (ttmt) REVERT: J 154 ARG cc_start: 0.7812 (mtt90) cc_final: 0.7563 (mtt-85) REVERT: K 17 GLN cc_start: 0.7797 (mt0) cc_final: 0.7554 (mt0) REVERT: K 28 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8165 (ttmt) REVERT: K 154 ARG cc_start: 0.7813 (mtt90) cc_final: 0.7562 (mtt-85) REVERT: K 188 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7417 (mm-30) REVERT: L 1 MET cc_start: 0.6775 (ttm) cc_final: 0.6525 (ttm) REVERT: L 106 GLU cc_start: 0.7039 (tp30) cc_final: 0.6665 (tp30) REVERT: L 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7344 (mtt180) REVERT: M 106 GLU cc_start: 0.7032 (mm-30) cc_final: 0.6794 (mm-30) REVERT: M 174 THR cc_start: 0.8171 (OUTLIER) cc_final: 0.7913 (p) REVERT: M 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8620 (tp) REVERT: N 1 MET cc_start: 0.7140 (ttm) cc_final: 0.6648 (mtp) REVERT: N 98 ASN cc_start: 0.8321 (OUTLIER) cc_final: 0.7929 (p0) REVERT: N 192 ARG cc_start: 0.7620 (mtt90) cc_final: 0.7197 (mtt180) REVERT: O 106 GLU cc_start: 0.6909 (tp30) cc_final: 0.6562 (tp30) REVERT: O 113 GLU cc_start: 0.7565 (tt0) cc_final: 0.7195 (tt0) REVERT: O 192 ARG cc_start: 0.7740 (mpt90) cc_final: 0.7495 (mtt180) REVERT: P 106 GLU cc_start: 0.6908 (tp30) cc_final: 0.6559 (tp30) REVERT: P 113 GLU cc_start: 0.7568 (tt0) cc_final: 0.7200 (tt0) REVERT: P 192 ARG cc_start: 0.7741 (mpt90) cc_final: 0.7497 (mtt180) REVERT: Q 17 GLN cc_start: 0.7796 (mt0) cc_final: 0.7554 (mt0) REVERT: Q 28 LYS cc_start: 0.8428 (ttmt) cc_final: 0.8174 (ttmt) REVERT: Q 154 ARG cc_start: 0.7815 (mtt90) cc_final: 0.7563 (mtt-85) REVERT: Q 188 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7367 (mm-30) REVERT: R 1 MET cc_start: 0.6789 (ttm) cc_final: 0.6545 (ttm) REVERT: R 106 GLU cc_start: 0.7037 (tp30) cc_final: 0.6664 (tp30) REVERT: R 192 ARG cc_start: 0.7743 (mpt90) cc_final: 0.7342 (mtt180) REVERT: S 106 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6826 (mm-30) REVERT: S 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8625 (tp) REVERT: T 1 MET cc_start: 0.6809 (ttm) cc_final: 0.6413 (mtp) REVERT: T 98 ASN cc_start: 0.8319 (OUTLIER) cc_final: 0.7920 (p0) REVERT: T 192 ARG cc_start: 0.7745 (mpt90) cc_final: 0.7390 (mtt180) REVERT: U 1 MET cc_start: 0.6779 (ttm) cc_final: 0.6530 (ttm) REVERT: U 106 GLU cc_start: 0.7032 (tp30) cc_final: 0.6666 (tp30) REVERT: U 192 ARG cc_start: 0.7748 (mpt90) cc_final: 0.7349 (mtt180) REVERT: V 106 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6823 (mm-30) REVERT: V 174 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7902 (p) REVERT: V 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8620 (tp) REVERT: W 1 MET cc_start: 0.6804 (ttm) cc_final: 0.6408 (mtp) REVERT: W 98 ASN cc_start: 0.8329 (OUTLIER) cc_final: 0.7939 (p0) REVERT: W 192 ARG cc_start: 0.7618 (mtt90) cc_final: 0.7101 (mtt-85) REVERT: X 106 GLU cc_start: 0.6904 (tp30) cc_final: 0.6561 (tp30) REVERT: X 113 GLU cc_start: 0.7568 (tt0) cc_final: 0.7202 (tt0) REVERT: X 192 ARG cc_start: 0.7738 (mpt90) cc_final: 0.7494 (mtt180) REVERT: Y 1 MET cc_start: 0.6840 (ttm) cc_final: 0.6636 (mtp) REVERT: Y 17 GLN cc_start: 0.7796 (mt0) cc_final: 0.7551 (mt0) REVERT: Y 28 LYS cc_start: 0.8425 (ttmt) cc_final: 0.8162 (ttmt) REVERT: Y 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7564 (mtt-85) REVERT: Z 106 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6825 (mm-30) REVERT: Z 174 THR cc_start: 0.8172 (OUTLIER) cc_final: 0.7913 (p) REVERT: Z 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8621 (tp) REVERT: 0 1 MET cc_start: 0.6796 (ttm) cc_final: 0.6363 (mtp) REVERT: 0 98 ASN cc_start: 0.8320 (OUTLIER) cc_final: 0.7919 (p0) REVERT: 0 192 ARG cc_start: 0.7745 (mpt90) cc_final: 0.7393 (mtt180) REVERT: 1 106 GLU cc_start: 0.6906 (tp30) cc_final: 0.6557 (tp30) REVERT: 1 113 GLU cc_start: 0.7565 (tt0) cc_final: 0.7197 (tt0) REVERT: 1 192 ARG cc_start: 0.7740 (mpt90) cc_final: 0.7493 (mtt180) REVERT: 2 1 MET cc_start: 0.6845 (ttm) cc_final: 0.6640 (mtp) REVERT: 2 17 GLN cc_start: 0.7829 (mt0) cc_final: 0.7578 (mt0) REVERT: 2 28 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8173 (ttmt) REVERT: 2 154 ARG cc_start: 0.7815 (mtt90) cc_final: 0.7564 (mtt-85) REVERT: 3 1 MET cc_start: 0.6779 (ttm) cc_final: 0.6530 (ttm) REVERT: 3 106 GLU cc_start: 0.7036 (tp30) cc_final: 0.6665 (tp30) REVERT: 3 192 ARG cc_start: 0.7742 (mpt90) cc_final: 0.7345 (mtt180) REVERT: 4 106 GLU cc_start: 0.6911 (tp30) cc_final: 0.6557 (tp30) REVERT: 4 113 GLU cc_start: 0.7564 (tt0) cc_final: 0.7201 (tt0) REVERT: 4 192 ARG cc_start: 0.7740 (mpt90) cc_final: 0.7492 (mtt180) REVERT: 5 17 GLN cc_start: 0.7829 (mt0) cc_final: 0.7580 (mt0) REVERT: 5 28 LYS cc_start: 0.8425 (ttmt) cc_final: 0.8171 (ttmt) REVERT: 5 154 ARG cc_start: 0.7815 (mtt90) cc_final: 0.7565 (mtt-85) REVERT: 6 1 MET cc_start: 0.6777 (ttm) cc_final: 0.6528 (ttm) REVERT: 6 106 GLU cc_start: 0.7037 (tp30) cc_final: 0.6665 (tp30) REVERT: 6 192 ARG cc_start: 0.7748 (mpt90) cc_final: 0.7345 (mtt180) REVERT: 7 106 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6822 (mm-30) REVERT: 7 174 THR cc_start: 0.8163 (OUTLIER) cc_final: 0.7907 (p) REVERT: 7 253 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8618 (tp) REVERT: 8 1 MET cc_start: 0.7147 (ttm) cc_final: 0.6649 (mtp) REVERT: 8 98 ASN cc_start: 0.8323 (OUTLIER) cc_final: 0.7930 (p0) REVERT: 8 192 ARG cc_start: 0.7615 (mtt90) cc_final: 0.7099 (mtt-85) REVERT: 9 17 GLN cc_start: 0.7799 (mt0) cc_final: 0.7553 (mt0) REVERT: 9 28 LYS cc_start: 0.8423 (ttmt) cc_final: 0.8162 (ttmt) REVERT: 9 154 ARG cc_start: 0.7816 (mtt90) cc_final: 0.7568 (mtt-85) REVERT: a 1 MET cc_start: 0.6787 (ttm) cc_final: 0.6542 (ttm) REVERT: a 106 GLU cc_start: 0.7034 (tp30) cc_final: 0.6664 (tp30) REVERT: a 192 ARG cc_start: 0.7743 (mpt90) cc_final: 0.7345 (mtt180) REVERT: b 106 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6822 (mm-30) REVERT: b 174 THR cc_start: 0.8170 (OUTLIER) cc_final: 0.7913 (p) REVERT: b 253 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8627 (tp) REVERT: c 98 ASN cc_start: 0.8329 (OUTLIER) cc_final: 0.7938 (p0) REVERT: c 192 ARG cc_start: 0.7626 (mtt90) cc_final: 0.7104 (mtt-85) REVERT: d 106 GLU cc_start: 0.6909 (tp30) cc_final: 0.6563 (tp30) REVERT: d 113 GLU cc_start: 0.7566 (tt0) cc_final: 0.7199 (tt0) REVERT: d 154 ARG cc_start: 0.7723 (mtt90) cc_final: 0.7447 (mmt180) REVERT: d 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7493 (mtt180) REVERT: e 106 GLU cc_start: 0.6906 (tp30) cc_final: 0.6560 (tp30) REVERT: e 113 GLU cc_start: 0.7570 (tt0) cc_final: 0.7208 (tt0) REVERT: e 154 ARG cc_start: 0.7722 (mtt90) cc_final: 0.7446 (mmt180) REVERT: e 192 ARG cc_start: 0.7737 (mpt90) cc_final: 0.7489 (mtt180) REVERT: f 17 GLN cc_start: 0.7797 (mt0) cc_final: 0.7552 (mt0) REVERT: f 154 ARG cc_start: 0.7815 (mtt90) cc_final: 0.7565 (mtt-85) REVERT: f 188 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7356 (mm-30) REVERT: g 1 MET cc_start: 0.6779 (ttm) cc_final: 0.6533 (ttm) REVERT: g 106 GLU cc_start: 0.7037 (tp30) cc_final: 0.6666 (tp30) REVERT: g 192 ARG cc_start: 0.7749 (mpt90) cc_final: 0.7349 (mtt180) REVERT: h 106 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6822 (mm-30) REVERT: h 174 THR cc_start: 0.8171 (OUTLIER) cc_final: 0.7912 (p) REVERT: h 253 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8627 (tp) REVERT: i 1 MET cc_start: 0.7132 (ttm) cc_final: 0.6632 (mtp) REVERT: i 98 ASN cc_start: 0.8322 (OUTLIER) cc_final: 0.7919 (p0) REVERT: i 192 ARG cc_start: 0.7617 (mtt90) cc_final: 0.7197 (mtt180) REVERT: j 1 MET cc_start: 0.6821 (ttm) cc_final: 0.6615 (mtp) REVERT: j 17 GLN cc_start: 0.7799 (mt0) cc_final: 0.7553 (mt0) REVERT: j 28 LYS cc_start: 0.8425 (ttmt) cc_final: 0.8169 (ttmt) REVERT: j 154 ARG cc_start: 0.7818 (mtt90) cc_final: 0.7565 (mtt-85) REVERT: k 1 MET cc_start: 0.6788 (ttm) cc_final: 0.6541 (ttm) REVERT: k 106 GLU cc_start: 0.7034 (tp30) cc_final: 0.6667 (tp30) REVERT: k 192 ARG cc_start: 0.7750 (mpt90) cc_final: 0.7348 (mtt180) REVERT: l 106 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6825 (mm-30) REVERT: l 174 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7903 (p) REVERT: l 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8621 (tp) REVERT: m 1 MET cc_start: 0.7136 (ttm) cc_final: 0.6631 (mtp) REVERT: m 98 ASN cc_start: 0.8321 (OUTLIER) cc_final: 0.7923 (p0) REVERT: m 192 ARG cc_start: 0.7611 (mtt90) cc_final: 0.7092 (mtt-85) REVERT: n 106 GLU cc_start: 0.6909 (tp30) cc_final: 0.6562 (tp30) REVERT: n 113 GLU cc_start: 0.7571 (tt0) cc_final: 0.7209 (tt0) REVERT: n 192 ARG cc_start: 0.7735 (mpt90) cc_final: 0.7488 (mtt180) REVERT: o 1 MET cc_start: 0.6782 (ttm) cc_final: 0.6534 (ttm) REVERT: o 106 GLU cc_start: 0.7036 (tp30) cc_final: 0.6664 (tp30) REVERT: o 192 ARG cc_start: 0.7748 (mpt90) cc_final: 0.7349 (mtt180) REVERT: p 106 GLU cc_start: 0.7057 (mm-30) cc_final: 0.6822 (mm-30) REVERT: p 174 THR cc_start: 0.8171 (OUTLIER) cc_final: 0.7913 (p) REVERT: p 253 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8628 (tp) REVERT: q 1 MET cc_start: 0.7088 (ttm) cc_final: 0.6591 (mtp) REVERT: q 98 ASN cc_start: 0.8331 (OUTLIER) cc_final: 0.7939 (p0) REVERT: q 192 ARG cc_start: 0.7625 (mtt90) cc_final: 0.7108 (mtt-85) REVERT: r 106 GLU cc_start: 0.6907 (tp30) cc_final: 0.6563 (tp30) REVERT: r 113 GLU cc_start: 0.7568 (tt0) cc_final: 0.7202 (tt0) REVERT: r 154 ARG cc_start: 0.7719 (mtt90) cc_final: 0.7443 (mmt180) REVERT: r 192 ARG cc_start: 0.7691 (mpt90) cc_final: 0.7460 (mtt180) REVERT: s 17 GLN cc_start: 0.7830 (mt0) cc_final: 0.7579 (mt0) REVERT: s 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7567 (mtt-85) REVERT: t 106 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6822 (mm-30) REVERT: t 174 THR cc_start: 0.8162 (OUTLIER) cc_final: 0.7903 (p) REVERT: t 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8619 (tp) REVERT: u 1 MET cc_start: 0.7133 (ttm) cc_final: 0.6631 (mtp) REVERT: u 98 ASN cc_start: 0.8332 (OUTLIER) cc_final: 0.7941 (p0) REVERT: u 192 ARG cc_start: 0.7726 (mpt90) cc_final: 0.7363 (mtt180) REVERT: v 106 GLU cc_start: 0.6910 (tp30) cc_final: 0.6563 (tp30) REVERT: v 113 GLU cc_start: 0.7565 (tt0) cc_final: 0.7198 (tt0) REVERT: v 154 ARG cc_start: 0.7718 (mtt90) cc_final: 0.7442 (mmt180) REVERT: v 192 ARG cc_start: 0.7693 (mpt90) cc_final: 0.7458 (mtt180) REVERT: w 17 GLN cc_start: 0.7797 (mt0) cc_final: 0.7551 (mt0) REVERT: w 28 LYS cc_start: 0.8425 (ttmt) cc_final: 0.8162 (ttmt) REVERT: w 154 ARG cc_start: 0.7817 (mtt90) cc_final: 0.7565 (mtt-85) REVERT: x 1 MET cc_start: 0.6781 (ttm) cc_final: 0.6530 (ttm) REVERT: x 106 GLU cc_start: 0.7035 (tp30) cc_final: 0.6668 (tp30) REVERT: x 192 ARG cc_start: 0.7748 (mpt90) cc_final: 0.7348 (mtt180) outliers start: 237 outliers final: 183 residues processed: 1095 average time/residue: 2.0838 time to fit residues: 3121.1760 Evaluate side-chains 1108 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 890 time to evaluate : 11.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain G residue 174 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 156 LEU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain J residue 190 CYS Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain M residue 174 THR Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain Q residue 235 VAL Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 174 THR Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Z residue 174 THR Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 156 LEU Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 190 CYS Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 7 residue 174 THR Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 174 THR Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 156 LEU Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 156 LEU Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 174 THR Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain p residue 174 THR Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 156 LEU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain s residue 235 VAL Chi-restraints excluded: chain t residue 174 THR Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 156 LEU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 1342 optimal weight: 4.9990 chunk 884 optimal weight: 6.9990 chunk 1424 optimal weight: 4.9990 chunk 869 optimal weight: 8.9990 chunk 675 optimal weight: 4.9990 chunk 990 optimal weight: 3.9990 chunk 1494 optimal weight: 10.0000 chunk 1375 optimal weight: 5.9990 chunk 1189 optimal weight: 0.0870 chunk 123 optimal weight: 8.9990 chunk 919 optimal weight: 10.0000 overall best weight: 3.8166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN H 17 GLN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN T 17 GLN U 17 GLN W 17 GLN X 17 GLN X 21 ASN Y 179 ASN 0 17 GLN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 8 17 GLN 9 179 ASN a 17 GLN c 17 GLN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN i 17 GLN j 179 ASN k 17 GLN m 17 GLN n 17 GLN n 21 ASN o 17 GLN q 17 GLN r 17 GLN r 21 ASN s 179 ASN u 17 GLN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.1298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 129300 Z= 0.279 Angle : 0.568 5.078 174660 Z= 0.304 Chirality : 0.045 0.149 19260 Planarity : 0.004 0.034 22260 Dihedral : 6.397 38.828 17784 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 2.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.60 % Favored : 96.40 % Rotamer: Outliers : 1.64 % Allowed : 14.85 % Favored : 83.52 % 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: 0.82 (0.07), residues: 15360 helix: 2.95 (0.07), residues: 5040 sheet: -0.16 (0.08), residues: 4080 loop : -1.01 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP G 45 HIS 0.001 0.000 HIS B 50 PHE 0.013 0.002 PHE 0 134 TYR 0.009 0.001 TYR t 47 ARG 0.005 0.000 ARG q 192 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 30720 Ramachandran restraints generated. 15360 Oldfield, 0 Emsley, 15360 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1129 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 906 time to evaluate : 11.293 Fit side-chains REVERT: A 106 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6830 (mm-30) REVERT: A 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7908 (p) REVERT: A 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8624 (tp) REVERT: B 1 MET cc_start: 0.7058 (ttm) cc_final: 0.6561 (mtp) REVERT: B 98 ASN cc_start: 0.8309 (OUTLIER) cc_final: 0.7922 (p0) REVERT: B 192 ARG cc_start: 0.7726 (mpt90) cc_final: 0.7365 (mtt180) REVERT: C 106 GLU cc_start: 0.6928 (tp30) cc_final: 0.6587 (tp30) REVERT: C 113 GLU cc_start: 0.7568 (tt0) cc_final: 0.7208 (tt0) REVERT: C 192 ARG cc_start: 0.7704 (mpt90) cc_final: 0.7464 (mtt180) REVERT: D 17 GLN cc_start: 0.7833 (mt0) cc_final: 0.7551 (mt0) REVERT: D 154 ARG cc_start: 0.7805 (mtt90) cc_final: 0.7558 (mtt-85) REVERT: E 1 MET cc_start: 0.6786 (ttm) cc_final: 0.6537 (ttm) REVERT: E 106 GLU cc_start: 0.7077 (tp30) cc_final: 0.6693 (tp30) REVERT: E 192 ARG cc_start: 0.7771 (mpt90) cc_final: 0.7352 (mtt180) REVERT: F 1 MET cc_start: 0.6769 (ttm) cc_final: 0.6543 (ttm) REVERT: F 106 GLU cc_start: 0.7077 (tp30) cc_final: 0.6690 (tp30) REVERT: F 192 ARG cc_start: 0.7769 (mpt90) cc_final: 0.7348 (mtt180) REVERT: G 106 GLU cc_start: 0.7074 (mm-30) cc_final: 0.6844 (mm-30) REVERT: G 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7907 (p) REVERT: G 253 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8623 (tp) REVERT: H 1 MET cc_start: 0.7086 (ttm) cc_final: 0.6591 (mtp) REVERT: H 98 ASN cc_start: 0.8311 (OUTLIER) cc_final: 0.7925 (p0) REVERT: H 192 ARG cc_start: 0.7699 (mpt90) cc_final: 0.7393 (mtt180) REVERT: I 106 GLU cc_start: 0.6927 (tp30) cc_final: 0.6586 (tp30) REVERT: I 113 GLU cc_start: 0.7570 (tt0) cc_final: 0.7211 (tt0) REVERT: I 192 ARG cc_start: 0.7698 (mpt90) cc_final: 0.7461 (mtt180) REVERT: J 17 GLN cc_start: 0.7832 (mt0) cc_final: 0.7580 (mt0) REVERT: J 28 LYS cc_start: 0.8428 (ttmt) cc_final: 0.8165 (ttmt) REVERT: J 154 ARG cc_start: 0.7805 (mtt90) cc_final: 0.7557 (mtt-85) REVERT: K 17 GLN cc_start: 0.7830 (mt0) cc_final: 0.7551 (mt0) REVERT: K 28 LYS cc_start: 0.8429 (ttmt) cc_final: 0.8165 (ttmt) REVERT: K 154 ARG cc_start: 0.7821 (mtt90) cc_final: 0.7567 (mtt-85) REVERT: K 188 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7420 (mm-30) REVERT: L 1 MET cc_start: 0.6780 (ttm) cc_final: 0.6557 (ttm) REVERT: L 106 GLU cc_start: 0.7078 (tp30) cc_final: 0.6692 (tp30) REVERT: L 192 ARG cc_start: 0.7767 (mpt90) cc_final: 0.7347 (mtt180) REVERT: M 106 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6842 (mm-30) REVERT: M 174 THR cc_start: 0.8175 (OUTLIER) cc_final: 0.7915 (p) REVERT: M 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8627 (tp) REVERT: N 1 MET cc_start: 0.7072 (ttm) cc_final: 0.6611 (mtp) REVERT: N 98 ASN cc_start: 0.8336 (OUTLIER) cc_final: 0.7921 (p0) REVERT: N 192 ARG cc_start: 0.7654 (mtt90) cc_final: 0.7148 (mtt-85) REVERT: O 106 GLU cc_start: 0.6925 (tp30) cc_final: 0.6589 (tp30) REVERT: O 113 GLU cc_start: 0.7569 (tt0) cc_final: 0.7200 (tt0) REVERT: O 192 ARG cc_start: 0.7704 (mpt90) cc_final: 0.7465 (mtt180) REVERT: P 106 GLU cc_start: 0.6923 (tp30) cc_final: 0.6586 (tp30) REVERT: P 113 GLU cc_start: 0.7571 (tt0) cc_final: 0.7207 (tt0) REVERT: P 192 ARG cc_start: 0.7705 (mpt90) cc_final: 0.7467 (mtt180) REVERT: Q 17 GLN cc_start: 0.7832 (mt0) cc_final: 0.7552 (mt0) REVERT: Q 28 LYS cc_start: 0.8434 (ttmt) cc_final: 0.8174 (ttmt) REVERT: Q 154 ARG cc_start: 0.7807 (mtt90) cc_final: 0.7559 (mtt-85) REVERT: Q 188 GLU cc_start: 0.7673 (mm-30) cc_final: 0.7369 (mm-30) REVERT: R 1 MET cc_start: 0.6782 (ttm) cc_final: 0.6560 (ttm) REVERT: R 106 GLU cc_start: 0.7078 (tp30) cc_final: 0.6691 (tp30) REVERT: R 192 ARG cc_start: 0.7768 (mpt90) cc_final: 0.7345 (mtt180) REVERT: S 106 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6839 (mm-30) REVERT: S 253 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8625 (tp) REVERT: T 1 MET cc_start: 0.6879 (ttm) cc_final: 0.6491 (mtp) REVERT: T 98 ASN cc_start: 0.8316 (OUTLIER) cc_final: 0.7931 (p0) REVERT: T 192 ARG cc_start: 0.7769 (mpt90) cc_final: 0.7399 (mtt180) REVERT: U 1 MET cc_start: 0.6784 (ttm) cc_final: 0.6561 (ttm) REVERT: U 106 GLU cc_start: 0.7073 (tp30) cc_final: 0.6694 (tp30) REVERT: U 192 ARG cc_start: 0.7787 (mpt90) cc_final: 0.7367 (mtt180) REVERT: V 106 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6838 (mm-30) REVERT: V 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7904 (p) REVERT: V 253 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8626 (tp) REVERT: W 1 MET cc_start: 0.6789 (ttm) cc_final: 0.6409 (mtp) REVERT: W 98 ASN cc_start: 0.8316 (OUTLIER) cc_final: 0.7898 (p0) REVERT: W 192 ARG cc_start: 0.7658 (mtt90) cc_final: 0.7155 (mtt-85) REVERT: X 106 GLU cc_start: 0.6920 (tp30) cc_final: 0.6588 (tp30) REVERT: X 113 GLU cc_start: 0.7571 (tt0) cc_final: 0.7210 (tt0) REVERT: X 192 ARG cc_start: 0.7701 (mpt90) cc_final: 0.7464 (mtt180) REVERT: Y 17 GLN cc_start: 0.7831 (mt0) cc_final: 0.7548 (mt0) REVERT: Y 28 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8162 (ttmt) REVERT: Y 154 ARG cc_start: 0.7824 (mtt90) cc_final: 0.7569 (mtt-85) REVERT: Z 106 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6838 (mm-30) REVERT: Z 174 THR cc_start: 0.8176 (OUTLIER) cc_final: 0.7914 (p) REVERT: Z 253 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8626 (tp) REVERT: 0 1 MET cc_start: 0.6882 (ttm) cc_final: 0.6488 (mtp) REVERT: 0 98 ASN cc_start: 0.8316 (OUTLIER) cc_final: 0.7931 (p0) REVERT: 0 192 ARG cc_start: 0.7776 (mpt90) cc_final: 0.7405 (mtt180) REVERT: 1 106 GLU cc_start: 0.6921 (tp30) cc_final: 0.6585 (tp30) REVERT: 1 113 GLU cc_start: 0.7569 (tt0) cc_final: 0.7205 (tt0) REVERT: 1 192 ARG cc_start: 0.7746 (mpt90) cc_final: 0.7498 (mtt180) REVERT: 2 17 GLN cc_start: 0.7829 (mt0) cc_final: 0.7580 (mt0) REVERT: 2 28 LYS cc_start: 0.8428 (ttmt) cc_final: 0.8165 (ttmt) REVERT: 2 154 ARG cc_start: 0.7808 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: 3 1 MET cc_start: 0.6794 (ttm) cc_final: 0.6572 (ttm) REVERT: 3 106 GLU cc_start: 0.7078 (tp30) cc_final: 0.6691 (tp30) REVERT: 3 192 ARG cc_start: 0.7777 (mpt90) cc_final: 0.7361 (mtt180) REVERT: 4 106 GLU cc_start: 0.6924 (tp30) cc_final: 0.6585 (tp30) REVERT: 4 113 GLU cc_start: 0.7568 (tt0) cc_final: 0.7210 (tt0) REVERT: 4 192 ARG cc_start: 0.7704 (mpt90) cc_final: 0.7463 (mtt180) REVERT: 5 17 GLN cc_start: 0.7828 (mt0) cc_final: 0.7548 (mt0) REVERT: 5 28 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8164 (ttmt) REVERT: 5 154 ARG cc_start: 0.7806 (mtt90) cc_final: 0.7559 (mtt-85) REVERT: 6 1 MET cc_start: 0.6782 (ttm) cc_final: 0.6558 (ttm) REVERT: 6 106 GLU cc_start: 0.7075 (tp30) cc_final: 0.6689 (tp30) REVERT: 6 192 ARG cc_start: 0.7773 (mpt90) cc_final: 0.7347 (mtt180) REVERT: 7 106 GLU cc_start: 0.7064 (mm-30) cc_final: 0.6837 (mm-30) REVERT: 7 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7907 (p) REVERT: 7 253 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8623 (tp) REVERT: 8 1 MET cc_start: 0.7061 (ttm) cc_final: 0.6561 (mtp) REVERT: 8 98 ASN cc_start: 0.8309 (OUTLIER) cc_final: 0.7923 (p0) REVERT: 8 192 ARG cc_start: 0.7650 (mtt90) cc_final: 0.7148 (mtt-85) REVERT: 9 17 GLN cc_start: 0.7831 (mt0) cc_final: 0.7550 (mt0) REVERT: 9 28 LYS cc_start: 0.8424 (ttmt) cc_final: 0.8163 (ttmt) REVERT: 9 154 ARG cc_start: 0.7808 (mtt90) cc_final: 0.7564 (mtt-85) REVERT: a 1 MET cc_start: 0.6792 (ttm) cc_final: 0.6569 (ttm) REVERT: a 106 GLU cc_start: 0.7073 (tp30) cc_final: 0.6690 (tp30) REVERT: a 192 ARG cc_start: 0.7778 (mpt90) cc_final: 0.7361 (mtt180) REVERT: b 106 GLU cc_start: 0.7063 (mm-30) cc_final: 0.6837 (mm-30) REVERT: b 174 THR cc_start: 0.8174 (OUTLIER) cc_final: 0.7914 (p) REVERT: b 253 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8632 (tp) REVERT: c 98 ASN cc_start: 0.8315 (OUTLIER) cc_final: 0.7932 (p0) REVERT: c 192 ARG cc_start: 0.7659 (mtt90) cc_final: 0.7154 (mtt-85) REVERT: d 106 GLU cc_start: 0.6924 (tp30) cc_final: 0.6592 (tp30) REVERT: d 113 GLU cc_start: 0.7567 (tt0) cc_final: 0.7202 (tt0) REVERT: d 154 ARG cc_start: 0.7729 (mtt90) cc_final: 0.7518 (mmt180) REVERT: d 192 ARG cc_start: 0.7702 (mpt90) cc_final: 0.7461 (mtt180) REVERT: e 106 GLU cc_start: 0.6921 (tp30) cc_final: 0.6589 (tp30) REVERT: e 113 GLU cc_start: 0.7569 (tt0) cc_final: 0.7209 (tt0) REVERT: e 154 ARG cc_start: 0.7728 (mtt90) cc_final: 0.7429 (mmt180) REVERT: e 192 ARG cc_start: 0.7702 (mpt90) cc_final: 0.7460 (mtt180) REVERT: f 17 GLN cc_start: 0.7831 (mt0) cc_final: 0.7550 (mt0) REVERT: f 154 ARG cc_start: 0.7807 (mtt90) cc_final: 0.7562 (mtt-85) REVERT: f 188 GLU cc_start: 0.7673 (mm-30) cc_final: 0.7444 (mm-30) REVERT: g 1 MET cc_start: 0.6794 (ttm) cc_final: 0.6573 (ttm) REVERT: g 106 GLU cc_start: 0.7077 (tp30) cc_final: 0.6693 (tp30) REVERT: g 192 ARG cc_start: 0.7782 (mpt90) cc_final: 0.7365 (mtt180) REVERT: h 106 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6842 (mm-30) REVERT: h 174 THR cc_start: 0.8175 (OUTLIER) cc_final: 0.7913 (p) REVERT: h 253 LEU cc_start: 0.8984 (OUTLIER) cc_final: 0.8633 (tp) REVERT: i 1 MET cc_start: 0.7062 (ttm) cc_final: 0.6597 (mtp) REVERT: i 98 ASN cc_start: 0.8315 (OUTLIER) cc_final: 0.7928 (p0) REVERT: i 192 ARG cc_start: 0.7630 (mtt90) cc_final: 0.7119 (mtt-85) REVERT: j 17 GLN cc_start: 0.7832 (mt0) cc_final: 0.7579 (mt0) REVERT: j 28 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8162 (ttmt) REVERT: j 154 ARG cc_start: 0.7809 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: k 1 MET cc_start: 0.6795 (ttm) cc_final: 0.6571 (ttm) REVERT: k 106 GLU cc_start: 0.7075 (tp30) cc_final: 0.6695 (tp30) REVERT: k 192 ARG cc_start: 0.7789 (mpt90) cc_final: 0.7363 (mtt180) REVERT: l 106 GLU cc_start: 0.7066 (mm-30) cc_final: 0.6839 (mm-30) REVERT: l 174 THR cc_start: 0.8165 (OUTLIER) cc_final: 0.7904 (p) REVERT: l 253 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8627 (tp) REVERT: m 1 MET cc_start: 0.7085 (ttm) cc_final: 0.6586 (mtp) REVERT: m 98 ASN cc_start: 0.8318 (OUTLIER) cc_final: 0.7934 (p0) REVERT: m 192 ARG cc_start: 0.7653 (mtt90) cc_final: 0.7148 (mtt-85) REVERT: n 106 GLU cc_start: 0.6922 (tp30) cc_final: 0.6589 (tp30) REVERT: n 113 GLU cc_start: 0.7573 (tt0) cc_final: 0.7207 (tt0) REVERT: n 192 ARG cc_start: 0.7698 (mpt90) cc_final: 0.7459 (mtt180) REVERT: o 1 MET cc_start: 0.6786 (ttm) cc_final: 0.6564 (ttm) REVERT: o 106 GLU cc_start: 0.7075 (tp30) cc_final: 0.6691 (tp30) REVERT: o 192 ARG cc_start: 0.7784 (mpt90) cc_final: 0.7365 (mtt180) REVERT: p 106 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6842 (mm-30) REVERT: p 174 THR cc_start: 0.8175 (OUTLIER) cc_final: 0.7914 (p) REVERT: p 253 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8633 (tp) REVERT: q 1 MET cc_start: 0.7063 (ttm) cc_final: 0.6563 (mtp) REVERT: q 98 ASN cc_start: 0.8319 (OUTLIER) cc_final: 0.7936 (p0) REVERT: q 192 ARG cc_start: 0.7636 (mtt90) cc_final: 0.7122 (mtt-85) REVERT: r 106 GLU cc_start: 0.6923 (tp30) cc_final: 0.6591 (tp30) REVERT: r 113 GLU cc_start: 0.7570 (tt0) cc_final: 0.7209 (tt0) REVERT: r 154 ARG cc_start: 0.7725 (mtt90) cc_final: 0.7426 (mmt180) REVERT: r 192 ARG cc_start: 0.7698 (mpt90) cc_final: 0.7464 (mtt180) REVERT: s 17 GLN cc_start: 0.7830 (mt0) cc_final: 0.7581 (mt0) REVERT: s 154 ARG cc_start: 0.7810 (mtt90) cc_final: 0.7564 (mtt-85) REVERT: t 106 GLU cc_start: 0.7073 (mm-30) cc_final: 0.6840 (mm-30) REVERT: t 174 THR cc_start: 0.8166 (OUTLIER) cc_final: 0.7904 (p) REVERT: t 253 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8625 (tp) REVERT: u 1 MET cc_start: 0.7080 (ttm) cc_final: 0.6586 (mtp) REVERT: u 98 ASN cc_start: 0.8320 (OUTLIER) cc_final: 0.7938 (p0) REVERT: u 192 ARG cc_start: 0.7739 (mpt90) cc_final: 0.7359 (mtt180) REVERT: v 106 GLU cc_start: 0.6924 (tp30) cc_final: 0.6591 (tp30) REVERT: v 113 GLU cc_start: 0.7569 (tt0) cc_final: 0.7208 (tt0) REVERT: v 154 ARG cc_start: 0.7725 (mtt90) cc_final: 0.7424 (mmt180) REVERT: v 192 ARG cc_start: 0.7698 (mpt90) cc_final: 0.7462 (mtt180) REVERT: w 17 GLN cc_start: 0.7832 (mt0) cc_final: 0.7578 (mt0) REVERT: w 28 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8163 (ttmt) REVERT: w 154 ARG cc_start: 0.7808 (mtt90) cc_final: 0.7560 (mtt-85) REVERT: x 1 MET cc_start: 0.6785 (ttm) cc_final: 0.6562 (ttm) REVERT: x 106 GLU cc_start: 0.7077 (tp30) cc_final: 0.6695 (tp30) REVERT: x 192 ARG cc_start: 0.7784 (mpt90) cc_final: 0.7364 (mtt180) outliers start: 223 outliers final: 183 residues processed: 1090 average time/residue: 2.1159 time to fit residues: 3154.1549 Evaluate side-chains 1122 residues out of total 13620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 904 time to evaluate : 11.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 174 THR Chi-restraints excluded: chain A residue 189 GLU Chi-restraints excluded: chain A residue 190 CYS Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 253 LEU Chi-restraints excluded: chain B residue 98 ASN Chi-restraints excluded: chain B residue 174 THR Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 98 ASN Chi-restraints excluded: chain C residue 156 LEU Chi-restraints excluded: chain C residue 190 CYS Chi-restraints excluded: chain C residue 235 VAL Chi-restraints excluded: chain C residue 253 LEU Chi-restraints excluded: chain D residue 174 THR Chi-restraints excluded: chain D residue 235 VAL Chi-restraints excluded: chain E residue 98 ASN Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain E residue 190 CYS Chi-restraints excluded: chain F residue 98 ASN Chi-restraints excluded: chain F residue 174 THR Chi-restraints excluded: chain F residue 190 CYS Chi-restraints excluded: chain G residue 174 THR Chi-restraints excluded: chain G residue 189 GLU Chi-restraints excluded: chain G residue 190 CYS Chi-restraints excluded: chain G residue 235 VAL Chi-restraints excluded: chain G residue 253 LEU Chi-restraints excluded: chain H residue 98 ASN Chi-restraints excluded: chain H residue 174 THR Chi-restraints excluded: chain H residue 253 LEU Chi-restraints excluded: chain I residue 98 ASN Chi-restraints excluded: chain I residue 156 LEU Chi-restraints excluded: chain I residue 190 CYS Chi-restraints excluded: chain I residue 235 VAL Chi-restraints excluded: chain I residue 253 LEU Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain K residue 174 THR Chi-restraints excluded: chain K residue 235 VAL Chi-restraints excluded: chain L residue 98 ASN Chi-restraints excluded: chain L residue 174 THR Chi-restraints excluded: chain L residue 190 CYS Chi-restraints excluded: chain M residue 174 THR Chi-restraints excluded: chain M residue 189 GLU Chi-restraints excluded: chain M residue 190 CYS Chi-restraints excluded: chain M residue 235 VAL Chi-restraints excluded: chain M residue 253 LEU Chi-restraints excluded: chain N residue 98 ASN Chi-restraints excluded: chain N residue 174 THR Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain O residue 98 ASN Chi-restraints excluded: chain O residue 156 LEU Chi-restraints excluded: chain O residue 190 CYS Chi-restraints excluded: chain O residue 235 VAL Chi-restraints excluded: chain O residue 253 LEU Chi-restraints excluded: chain P residue 98 ASN Chi-restraints excluded: chain P residue 156 LEU Chi-restraints excluded: chain P residue 190 CYS Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 253 LEU Chi-restraints excluded: chain Q residue 174 THR Chi-restraints excluded: chain Q residue 235 VAL Chi-restraints excluded: chain R residue 98 ASN Chi-restraints excluded: chain R residue 174 THR Chi-restraints excluded: chain R residue 190 CYS Chi-restraints excluded: chain S residue 174 THR Chi-restraints excluded: chain S residue 189 GLU Chi-restraints excluded: chain S residue 190 CYS Chi-restraints excluded: chain S residue 235 VAL Chi-restraints excluded: chain S residue 253 LEU Chi-restraints excluded: chain T residue 98 ASN Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain T residue 253 LEU Chi-restraints excluded: chain U residue 98 ASN Chi-restraints excluded: chain U residue 174 THR Chi-restraints excluded: chain U residue 190 CYS Chi-restraints excluded: chain V residue 174 THR Chi-restraints excluded: chain V residue 189 GLU Chi-restraints excluded: chain V residue 190 CYS Chi-restraints excluded: chain V residue 235 VAL Chi-restraints excluded: chain V residue 253 LEU Chi-restraints excluded: chain W residue 98 ASN Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain W residue 253 LEU Chi-restraints excluded: chain X residue 98 ASN Chi-restraints excluded: chain X residue 156 LEU Chi-restraints excluded: chain X residue 190 CYS Chi-restraints excluded: chain X residue 235 VAL Chi-restraints excluded: chain X residue 253 LEU Chi-restraints excluded: chain Y residue 174 THR Chi-restraints excluded: chain Y residue 235 VAL Chi-restraints excluded: chain Z residue 174 THR Chi-restraints excluded: chain Z residue 189 GLU Chi-restraints excluded: chain Z residue 190 CYS Chi-restraints excluded: chain Z residue 235 VAL Chi-restraints excluded: chain Z residue 253 LEU Chi-restraints excluded: chain 0 residue 98 ASN Chi-restraints excluded: chain 0 residue 174 THR Chi-restraints excluded: chain 0 residue 253 LEU Chi-restraints excluded: chain 1 residue 98 ASN Chi-restraints excluded: chain 1 residue 156 LEU Chi-restraints excluded: chain 1 residue 190 CYS Chi-restraints excluded: chain 1 residue 235 VAL Chi-restraints excluded: chain 1 residue 253 LEU Chi-restraints excluded: chain 2 residue 174 THR Chi-restraints excluded: chain 2 residue 235 VAL Chi-restraints excluded: chain 3 residue 98 ASN Chi-restraints excluded: chain 3 residue 174 THR Chi-restraints excluded: chain 3 residue 190 CYS Chi-restraints excluded: chain 4 residue 98 ASN Chi-restraints excluded: chain 4 residue 156 LEU Chi-restraints excluded: chain 4 residue 190 CYS Chi-restraints excluded: chain 4 residue 235 VAL Chi-restraints excluded: chain 4 residue 253 LEU Chi-restraints excluded: chain 5 residue 174 THR Chi-restraints excluded: chain 5 residue 190 CYS Chi-restraints excluded: chain 5 residue 235 VAL Chi-restraints excluded: chain 6 residue 98 ASN Chi-restraints excluded: chain 6 residue 174 THR Chi-restraints excluded: chain 6 residue 190 CYS Chi-restraints excluded: chain 7 residue 174 THR Chi-restraints excluded: chain 7 residue 189 GLU Chi-restraints excluded: chain 7 residue 190 CYS Chi-restraints excluded: chain 7 residue 235 VAL Chi-restraints excluded: chain 7 residue 253 LEU Chi-restraints excluded: chain 8 residue 98 ASN Chi-restraints excluded: chain 8 residue 174 THR Chi-restraints excluded: chain 8 residue 253 LEU Chi-restraints excluded: chain 9 residue 174 THR Chi-restraints excluded: chain 9 residue 235 VAL Chi-restraints excluded: chain a residue 98 ASN Chi-restraints excluded: chain a residue 174 THR Chi-restraints excluded: chain a residue 190 CYS Chi-restraints excluded: chain b residue 174 THR Chi-restraints excluded: chain b residue 189 GLU Chi-restraints excluded: chain b residue 190 CYS Chi-restraints excluded: chain b residue 235 VAL Chi-restraints excluded: chain b residue 253 LEU Chi-restraints excluded: chain c residue 98 ASN Chi-restraints excluded: chain c residue 174 THR Chi-restraints excluded: chain c residue 253 LEU Chi-restraints excluded: chain d residue 98 ASN Chi-restraints excluded: chain d residue 156 LEU Chi-restraints excluded: chain d residue 190 CYS Chi-restraints excluded: chain d residue 235 VAL Chi-restraints excluded: chain d residue 253 LEU Chi-restraints excluded: chain e residue 98 ASN Chi-restraints excluded: chain e residue 156 LEU Chi-restraints excluded: chain e residue 190 CYS Chi-restraints excluded: chain e residue 235 VAL Chi-restraints excluded: chain e residue 253 LEU Chi-restraints excluded: chain f residue 174 THR Chi-restraints excluded: chain f residue 190 CYS Chi-restraints excluded: chain f residue 235 VAL Chi-restraints excluded: chain g residue 98 ASN Chi-restraints excluded: chain g residue 174 THR Chi-restraints excluded: chain g residue 190 CYS Chi-restraints excluded: chain h residue 174 THR Chi-restraints excluded: chain h residue 189 GLU Chi-restraints excluded: chain h residue 190 CYS Chi-restraints excluded: chain h residue 235 VAL Chi-restraints excluded: chain h residue 253 LEU Chi-restraints excluded: chain i residue 98 ASN Chi-restraints excluded: chain i residue 174 THR Chi-restraints excluded: chain i residue 253 LEU Chi-restraints excluded: chain j residue 174 THR Chi-restraints excluded: chain j residue 235 VAL Chi-restraints excluded: chain k residue 98 ASN Chi-restraints excluded: chain k residue 174 THR Chi-restraints excluded: chain k residue 190 CYS Chi-restraints excluded: chain l residue 174 THR Chi-restraints excluded: chain l residue 189 GLU Chi-restraints excluded: chain l residue 190 CYS Chi-restraints excluded: chain l residue 235 VAL Chi-restraints excluded: chain l residue 253 LEU Chi-restraints excluded: chain m residue 98 ASN Chi-restraints excluded: chain m residue 174 THR Chi-restraints excluded: chain m residue 253 LEU Chi-restraints excluded: chain n residue 98 ASN Chi-restraints excluded: chain n residue 156 LEU Chi-restraints excluded: chain n residue 190 CYS Chi-restraints excluded: chain n residue 235 VAL Chi-restraints excluded: chain n residue 253 LEU Chi-restraints excluded: chain o residue 98 ASN Chi-restraints excluded: chain o residue 174 THR Chi-restraints excluded: chain o residue 190 CYS Chi-restraints excluded: chain p residue 174 THR Chi-restraints excluded: chain p residue 189 GLU Chi-restraints excluded: chain p residue 190 CYS Chi-restraints excluded: chain p residue 235 VAL Chi-restraints excluded: chain p residue 253 LEU Chi-restraints excluded: chain q residue 98 ASN Chi-restraints excluded: chain q residue 174 THR Chi-restraints excluded: chain q residue 253 LEU Chi-restraints excluded: chain r residue 98 ASN Chi-restraints excluded: chain r residue 156 LEU Chi-restraints excluded: chain r residue 190 CYS Chi-restraints excluded: chain r residue 235 VAL Chi-restraints excluded: chain r residue 253 LEU Chi-restraints excluded: chain s residue 174 THR Chi-restraints excluded: chain s residue 235 VAL Chi-restraints excluded: chain t residue 174 THR Chi-restraints excluded: chain t residue 189 GLU Chi-restraints excluded: chain t residue 190 CYS Chi-restraints excluded: chain t residue 235 VAL Chi-restraints excluded: chain t residue 253 LEU Chi-restraints excluded: chain u residue 98 ASN Chi-restraints excluded: chain u residue 174 THR Chi-restraints excluded: chain u residue 253 LEU Chi-restraints excluded: chain v residue 98 ASN Chi-restraints excluded: chain v residue 156 LEU Chi-restraints excluded: chain v residue 190 CYS Chi-restraints excluded: chain v residue 235 VAL Chi-restraints excluded: chain v residue 253 LEU Chi-restraints excluded: chain w residue 174 THR Chi-restraints excluded: chain w residue 235 VAL Chi-restraints excluded: chain x residue 98 ASN Chi-restraints excluded: chain x residue 174 THR Chi-restraints excluded: chain x residue 190 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1500 random chunks: chunk 729 optimal weight: 10.0000 chunk 945 optimal weight: 7.9990 chunk 1267 optimal weight: 7.9990 chunk 364 optimal weight: 9.9990 chunk 1097 optimal weight: 10.0000 chunk 175 optimal weight: 10.0000 chunk 330 optimal weight: 20.0000 chunk 1191 optimal weight: 9.9990 chunk 498 optimal weight: 8.9990 chunk 1223 optimal weight: 5.9990 chunk 150 optimal weight: 5.9990 overall best weight: 7.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 17 GLN C 17 GLN C 21 ASN D 179 ASN E 17 GLN F 17 GLN H 17 GLN I 17 GLN I 21 ASN J 179 ASN K 179 ASN L 17 GLN N 17 GLN O 17 GLN O 21 ASN P 17 GLN P 21 ASN Q 179 ASN R 17 GLN T 17 GLN U 17 GLN W 17 GLN X 17 GLN X 21 ASN Y 179 ASN 0 17 GLN 1 17 GLN 1 21 ASN 2 179 ASN 3 17 GLN 4 17 GLN 4 21 ASN 5 179 ASN 6 17 GLN 6 30 GLN 8 17 GLN 9 179 ASN a 17 GLN c 17 GLN d 17 GLN d 21 ASN e 17 GLN e 21 ASN f 179 ASN g 17 GLN i 17 GLN j 179 ASN k 17 GLN k 30 GLN m 17 GLN n 17 GLN n 21 ASN o 17 GLN o 30 GLN q 17 GLN r 17 GLN r 21 ASN s 179 ASN u 17 GLN v 17 GLN v 21 ASN w 179 ASN x 17 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.112464 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3013 r_free = 0.3013 target = 0.089780 restraints weight = 156959.484| |-----------------------------------------------------------------------------| r_work (start): 0.3005 rms_B_bonded: 2.11 r_work: 0.2869 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2741 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.2741 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8606 moved from start: 0.1258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.042 129300 Z= 0.508 Angle : 0.716 6.824 174660 Z= 0.382 Chirality : 0.052 0.161 19260 Planarity : 0.005 0.047 22260 Dihedral : 6.754 38.998 17784 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 2.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.65 % Favored : 95.35 % Rotamer: Outliers : 1.67 % Allowed : 14.96 % Favored : 83.36 % 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: 0.46 (0.07), residues: 15360 helix: 2.48 (0.07), residues: 5040 sheet: -0.14 (0.08), residues: 3960 loop : -1.21 (0.07), residues: 6360 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP b 45 HIS 0.002 0.001 HIS L 50 PHE 0.014 0.003 PHE T 180 TYR 0.011 0.002 TYR p 47 ARG 0.006 0.001 ARG s 236 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 45634.53 seconds wall clock time: 785 minutes 52.62 seconds (47152.62 seconds total)