Starting phenix.real_space_refine on Mon Mar 18 18:28:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5zbo_6746/03_2024/5zbo_6746.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5zbo_6746/03_2024/5zbo_6746.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.12 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5zbo_6746/03_2024/5zbo_6746.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5zbo_6746/03_2024/5zbo_6746.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5zbo_6746/03_2024/5zbo_6746.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5zbo_6746/03_2024/5zbo_6746.pdb" } resolution = 4.12 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= 0.006 sd= 0.023 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 57120 2.51 5 N 15360 2.21 5 O 16380 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 78": "OD1" <-> "OD2" Residue "A PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 115": "OD1" <-> "OD2" Residue "A ASP 126": "OD1" <-> "OD2" Residue "A PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 168": "OD1" <-> "OD2" Residue "A ASP 172": "OD1" <-> "OD2" Residue "A TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 210": "OE1" <-> "OE2" Residue "A TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 78": "OD1" <-> "OD2" Residue "B PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 115": "OD1" <-> "OD2" Residue "B ASP 126": "OD1" <-> "OD2" Residue "B PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 168": "OD1" <-> "OD2" Residue "B ASP 172": "OD1" <-> "OD2" Residue "B TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 78": "OD1" <-> "OD2" Residue "C PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 115": "OD1" <-> "OD2" Residue "C ASP 126": "OD1" <-> "OD2" Residue "C PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 168": "OD1" <-> "OD2" Residue "C ASP 172": "OD1" <-> "OD2" Residue "C TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 210": "OE1" <-> "OE2" Residue "C TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 78": "OD1" <-> "OD2" Residue "D PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 115": "OD1" <-> "OD2" Residue "D ASP 126": "OD1" <-> "OD2" Residue "D PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 168": "OD1" <-> "OD2" Residue "D ASP 172": "OD1" <-> "OD2" Residue "D TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 210": "OE1" <-> "OE2" Residue "D TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 78": "OD1" <-> "OD2" Residue "E PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 115": "OD1" <-> "OD2" Residue "E ASP 126": "OD1" <-> "OD2" Residue "E PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 168": "OD1" <-> "OD2" Residue "E ASP 172": "OD1" <-> "OD2" Residue "E TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 210": "OE1" <-> "OE2" Residue "E TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 78": "OD1" <-> "OD2" Residue "F PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 115": "OD1" <-> "OD2" Residue "F ASP 126": "OD1" <-> "OD2" Residue "F PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 168": "OD1" <-> "OD2" Residue "F ASP 172": "OD1" <-> "OD2" Residue "F TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 210": "OE1" <-> "OE2" Residue "F TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 78": "OD1" <-> "OD2" Residue "G PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 115": "OD1" <-> "OD2" Residue "G ASP 126": "OD1" <-> "OD2" Residue "G PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 168": "OD1" <-> "OD2" Residue "G ASP 172": "OD1" <-> "OD2" Residue "G TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 210": "OE1" <-> "OE2" Residue "G TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 78": "OD1" <-> "OD2" Residue "H PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 115": "OD1" <-> "OD2" Residue "H ASP 126": "OD1" <-> "OD2" Residue "H PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 168": "OD1" <-> "OD2" Residue "H ASP 172": "OD1" <-> "OD2" Residue "H TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 210": "OE1" <-> "OE2" Residue "H TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 78": "OD1" <-> "OD2" Residue "I PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 115": "OD1" <-> "OD2" Residue "I ASP 126": "OD1" <-> "OD2" Residue "I PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 168": "OD1" <-> "OD2" Residue "I ASP 172": "OD1" <-> "OD2" Residue "I TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 210": "OE1" <-> "OE2" Residue "I TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 78": "OD1" <-> "OD2" Residue "J PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 115": "OD1" <-> "OD2" Residue "J ASP 126": "OD1" <-> "OD2" Residue "J PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 168": "OD1" <-> "OD2" Residue "J ASP 172": "OD1" <-> "OD2" Residue "J TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 210": "OE1" <-> "OE2" Residue "J TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 78": "OD1" <-> "OD2" Residue "K PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 115": "OD1" <-> "OD2" Residue "K ASP 126": "OD1" <-> "OD2" Residue "K PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 168": "OD1" <-> "OD2" Residue "K ASP 172": "OD1" <-> "OD2" Residue "K TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 210": "OE1" <-> "OE2" Residue "K TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 78": "OD1" <-> "OD2" Residue "L PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 115": "OD1" <-> "OD2" Residue "L ASP 126": "OD1" <-> "OD2" Residue "L PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 168": "OD1" <-> "OD2" Residue "L ASP 172": "OD1" <-> "OD2" Residue "L TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 210": "OE1" <-> "OE2" Residue "L TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 78": "OD1" <-> "OD2" Residue "M PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 115": "OD1" <-> "OD2" Residue "M ASP 126": "OD1" <-> "OD2" Residue "M PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 168": "OD1" <-> "OD2" Residue "M ASP 172": "OD1" <-> "OD2" Residue "M TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 210": "OE1" <-> "OE2" Residue "M TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 78": "OD1" <-> "OD2" Residue "N PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 115": "OD1" <-> "OD2" Residue "N ASP 126": "OD1" <-> "OD2" Residue "N PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 168": "OD1" <-> "OD2" Residue "N ASP 172": "OD1" <-> "OD2" Residue "N TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 210": "OE1" <-> "OE2" Residue "N TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 78": "OD1" <-> "OD2" Residue "O PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 115": "OD1" <-> "OD2" Residue "O ASP 126": "OD1" <-> "OD2" Residue "O PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 168": "OD1" <-> "OD2" Residue "O ASP 172": "OD1" <-> "OD2" Residue "O TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 210": "OE1" <-> "OE2" Residue "O TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 78": "OD1" <-> "OD2" Residue "P PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 115": "OD1" <-> "OD2" Residue "P ASP 126": "OD1" <-> "OD2" Residue "P PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 168": "OD1" <-> "OD2" Residue "P ASP 172": "OD1" <-> "OD2" Residue "P TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 210": "OE1" <-> "OE2" Residue "P TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 78": "OD1" <-> "OD2" Residue "Q PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 115": "OD1" <-> "OD2" Residue "Q ASP 126": "OD1" <-> "OD2" Residue "Q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 168": "OD1" <-> "OD2" Residue "Q ASP 172": "OD1" <-> "OD2" Residue "Q TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 210": "OE1" <-> "OE2" Residue "Q TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 78": "OD1" <-> "OD2" Residue "R PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 115": "OD1" <-> "OD2" Residue "R ASP 126": "OD1" <-> "OD2" Residue "R PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 168": "OD1" <-> "OD2" Residue "R ASP 172": "OD1" <-> "OD2" Residue "R TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 210": "OE1" <-> "OE2" Residue "R TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 78": "OD1" <-> "OD2" Residue "S PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 115": "OD1" <-> "OD2" Residue "S ASP 126": "OD1" <-> "OD2" Residue "S PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 168": "OD1" <-> "OD2" Residue "S ASP 172": "OD1" <-> "OD2" Residue "S TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 210": "OE1" <-> "OE2" Residue "S TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 78": "OD1" <-> "OD2" Residue "T PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 115": "OD1" <-> "OD2" Residue "T ASP 126": "OD1" <-> "OD2" Residue "T PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 168": "OD1" <-> "OD2" Residue "T ASP 172": "OD1" <-> "OD2" Residue "T TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 210": "OE1" <-> "OE2" Residue "T TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 78": "OD1" <-> "OD2" Residue "U PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 115": "OD1" <-> "OD2" Residue "U ASP 126": "OD1" <-> "OD2" Residue "U PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 168": "OD1" <-> "OD2" Residue "U ASP 172": "OD1" <-> "OD2" Residue "U TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 210": "OE1" <-> "OE2" Residue "U TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 78": "OD1" <-> "OD2" Residue "V PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 115": "OD1" <-> "OD2" Residue "V ASP 126": "OD1" <-> "OD2" Residue "V PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 168": "OD1" <-> "OD2" Residue "V ASP 172": "OD1" <-> "OD2" Residue "V TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 210": "OE1" <-> "OE2" Residue "V TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 78": "OD1" <-> "OD2" Residue "W PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 115": "OD1" <-> "OD2" Residue "W ASP 126": "OD1" <-> "OD2" Residue "W PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 168": "OD1" <-> "OD2" Residue "W ASP 172": "OD1" <-> "OD2" Residue "W TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 210": "OE1" <-> "OE2" Residue "W TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 78": "OD1" <-> "OD2" Residue "X PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 115": "OD1" <-> "OD2" Residue "X ASP 126": "OD1" <-> "OD2" Residue "X PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 168": "OD1" <-> "OD2" Residue "X ASP 172": "OD1" <-> "OD2" Residue "X TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 210": "OE1" <-> "OE2" Residue "X TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 78": "OD1" <-> "OD2" Residue "Y PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 115": "OD1" <-> "OD2" Residue "Y ASP 126": "OD1" <-> "OD2" Residue "Y PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 168": "OD1" <-> "OD2" Residue "Y ASP 172": "OD1" <-> "OD2" Residue "Y TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 210": "OE1" <-> "OE2" Residue "Y TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 78": "OD1" <-> "OD2" Residue "Z PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 115": "OD1" <-> "OD2" Residue "Z ASP 126": "OD1" <-> "OD2" Residue "Z PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 168": "OD1" <-> "OD2" Residue "Z ASP 172": "OD1" <-> "OD2" Residue "Z TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 210": "OE1" <-> "OE2" Residue "Z TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 78": "OD1" <-> "OD2" Residue "1 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 115": "OD1" <-> "OD2" Residue "1 ASP 126": "OD1" <-> "OD2" Residue "1 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 168": "OD1" <-> "OD2" Residue "1 ASP 172": "OD1" <-> "OD2" Residue "1 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 210": "OE1" <-> "OE2" Residue "1 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 78": "OD1" <-> "OD2" Residue "2 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 115": "OD1" <-> "OD2" Residue "2 ASP 126": "OD1" <-> "OD2" Residue "2 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 168": "OD1" <-> "OD2" Residue "2 ASP 172": "OD1" <-> "OD2" Residue "2 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 210": "OE1" <-> "OE2" Residue "2 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 78": "OD1" <-> "OD2" Residue "3 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 115": "OD1" <-> "OD2" Residue "3 ASP 126": "OD1" <-> "OD2" Residue "3 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 168": "OD1" <-> "OD2" Residue "3 ASP 172": "OD1" <-> "OD2" Residue "3 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 210": "OE1" <-> "OE2" Residue "3 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 78": "OD1" <-> "OD2" Residue "4 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 115": "OD1" <-> "OD2" Residue "4 ASP 126": "OD1" <-> "OD2" Residue "4 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 168": "OD1" <-> "OD2" Residue "4 ASP 172": "OD1" <-> "OD2" Residue "4 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 210": "OE1" <-> "OE2" Residue "4 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 78": "OD1" <-> "OD2" Residue "5 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 115": "OD1" <-> "OD2" Residue "5 ASP 126": "OD1" <-> "OD2" Residue "5 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 168": "OD1" <-> "OD2" Residue "5 ASP 172": "OD1" <-> "OD2" Residue "5 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 210": "OE1" <-> "OE2" Residue "5 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 78": "OD1" <-> "OD2" Residue "6 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 115": "OD1" <-> "OD2" Residue "6 ASP 126": "OD1" <-> "OD2" Residue "6 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 168": "OD1" <-> "OD2" Residue "6 ASP 172": "OD1" <-> "OD2" Residue "6 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 210": "OE1" <-> "OE2" Residue "6 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 78": "OD1" <-> "OD2" Residue "7 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 115": "OD1" <-> "OD2" Residue "7 ASP 126": "OD1" <-> "OD2" Residue "7 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 168": "OD1" <-> "OD2" Residue "7 ASP 172": "OD1" <-> "OD2" Residue "7 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 210": "OE1" <-> "OE2" Residue "7 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 78": "OD1" <-> "OD2" Residue "8 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 115": "OD1" <-> "OD2" Residue "8 ASP 126": "OD1" <-> "OD2" Residue "8 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 168": "OD1" <-> "OD2" Residue "8 ASP 172": "OD1" <-> "OD2" Residue "8 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 210": "OE1" <-> "OE2" Residue "8 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 78": "OD1" <-> "OD2" Residue "9 PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 115": "OD1" <-> "OD2" Residue "9 ASP 126": "OD1" <-> "OD2" Residue "9 PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 168": "OD1" <-> "OD2" Residue "9 ASP 172": "OD1" <-> "OD2" Residue "9 TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 210": "OE1" <-> "OE2" Residue "9 TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 78": "OD1" <-> "OD2" Residue "a PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 115": "OD1" <-> "OD2" Residue "a ASP 126": "OD1" <-> "OD2" Residue "a PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 168": "OD1" <-> "OD2" Residue "a ASP 172": "OD1" <-> "OD2" Residue "a TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 210": "OE1" <-> "OE2" Residue "a TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 78": "OD1" <-> "OD2" Residue "b PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 115": "OD1" <-> "OD2" Residue "b ASP 126": "OD1" <-> "OD2" Residue "b PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 168": "OD1" <-> "OD2" Residue "b ASP 172": "OD1" <-> "OD2" Residue "b TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 210": "OE1" <-> "OE2" Residue "b TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 78": "OD1" <-> "OD2" Residue "c PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 115": "OD1" <-> "OD2" Residue "c ASP 126": "OD1" <-> "OD2" Residue "c PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 168": "OD1" <-> "OD2" Residue "c ASP 172": "OD1" <-> "OD2" Residue "c TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 210": "OE1" <-> "OE2" Residue "c TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 78": "OD1" <-> "OD2" Residue "d PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 115": "OD1" <-> "OD2" Residue "d ASP 126": "OD1" <-> "OD2" Residue "d PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 168": "OD1" <-> "OD2" Residue "d ASP 172": "OD1" <-> "OD2" Residue "d TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 210": "OE1" <-> "OE2" Residue "d TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 78": "OD1" <-> "OD2" Residue "e PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 115": "OD1" <-> "OD2" Residue "e ASP 126": "OD1" <-> "OD2" Residue "e PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 168": "OD1" <-> "OD2" Residue "e ASP 172": "OD1" <-> "OD2" Residue "e TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 210": "OE1" <-> "OE2" Residue "e TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 78": "OD1" <-> "OD2" Residue "f PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 115": "OD1" <-> "OD2" Residue "f ASP 126": "OD1" <-> "OD2" Residue "f PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 168": "OD1" <-> "OD2" Residue "f ASP 172": "OD1" <-> "OD2" Residue "f TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 210": "OE1" <-> "OE2" Residue "f TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 78": "OD1" <-> "OD2" Residue "g PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 115": "OD1" <-> "OD2" Residue "g ASP 126": "OD1" <-> "OD2" Residue "g PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 168": "OD1" <-> "OD2" Residue "g ASP 172": "OD1" <-> "OD2" Residue "g TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 210": "OE1" <-> "OE2" Residue "g TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 78": "OD1" <-> "OD2" Residue "h PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 115": "OD1" <-> "OD2" Residue "h ASP 126": "OD1" <-> "OD2" Residue "h PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 168": "OD1" <-> "OD2" Residue "h ASP 172": "OD1" <-> "OD2" Residue "h TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 210": "OE1" <-> "OE2" Residue "h TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 78": "OD1" <-> "OD2" Residue "i PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 115": "OD1" <-> "OD2" Residue "i ASP 126": "OD1" <-> "OD2" Residue "i PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 168": "OD1" <-> "OD2" Residue "i ASP 172": "OD1" <-> "OD2" Residue "i TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 210": "OE1" <-> "OE2" Residue "i TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 78": "OD1" <-> "OD2" Residue "j PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 115": "OD1" <-> "OD2" Residue "j ASP 126": "OD1" <-> "OD2" Residue "j PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 168": "OD1" <-> "OD2" Residue "j ASP 172": "OD1" <-> "OD2" Residue "j TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 210": "OE1" <-> "OE2" Residue "j TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 78": "OD1" <-> "OD2" Residue "k PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 115": "OD1" <-> "OD2" Residue "k ASP 126": "OD1" <-> "OD2" Residue "k PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 168": "OD1" <-> "OD2" Residue "k ASP 172": "OD1" <-> "OD2" Residue "k TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 210": "OE1" <-> "OE2" Residue "k TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 78": "OD1" <-> "OD2" Residue "l PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 115": "OD1" <-> "OD2" Residue "l ASP 126": "OD1" <-> "OD2" Residue "l PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 168": "OD1" <-> "OD2" Residue "l ASP 172": "OD1" <-> "OD2" Residue "l TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 210": "OE1" <-> "OE2" Residue "l TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 78": "OD1" <-> "OD2" Residue "m PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 115": "OD1" <-> "OD2" Residue "m ASP 126": "OD1" <-> "OD2" Residue "m PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 168": "OD1" <-> "OD2" Residue "m ASP 172": "OD1" <-> "OD2" Residue "m TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 210": "OE1" <-> "OE2" Residue "m TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 78": "OD1" <-> "OD2" Residue "n PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 115": "OD1" <-> "OD2" Residue "n ASP 126": "OD1" <-> "OD2" Residue "n PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 168": "OD1" <-> "OD2" Residue "n ASP 172": "OD1" <-> "OD2" Residue "n TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 210": "OE1" <-> "OE2" Residue "n TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 78": "OD1" <-> "OD2" Residue "o PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 115": "OD1" <-> "OD2" Residue "o ASP 126": "OD1" <-> "OD2" Residue "o PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 168": "OD1" <-> "OD2" Residue "o ASP 172": "OD1" <-> "OD2" Residue "o TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 210": "OE1" <-> "OE2" Residue "o TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 78": "OD1" <-> "OD2" Residue "p PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 115": "OD1" <-> "OD2" Residue "p ASP 126": "OD1" <-> "OD2" Residue "p PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 168": "OD1" <-> "OD2" Residue "p ASP 172": "OD1" <-> "OD2" Residue "p TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 210": "OE1" <-> "OE2" Residue "p TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 78": "OD1" <-> "OD2" Residue "q PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 115": "OD1" <-> "OD2" Residue "q ASP 126": "OD1" <-> "OD2" Residue "q PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 168": "OD1" <-> "OD2" Residue "q ASP 172": "OD1" <-> "OD2" Residue "q TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 210": "OE1" <-> "OE2" Residue "q TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 78": "OD1" <-> "OD2" Residue "r PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 115": "OD1" <-> "OD2" Residue "r ASP 126": "OD1" <-> "OD2" Residue "r PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 168": "OD1" <-> "OD2" Residue "r ASP 172": "OD1" <-> "OD2" Residue "r TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 210": "OE1" <-> "OE2" Residue "r TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 78": "OD1" <-> "OD2" Residue "s PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 115": "OD1" <-> "OD2" Residue "s ASP 126": "OD1" <-> "OD2" Residue "s PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 168": "OD1" <-> "OD2" Residue "s ASP 172": "OD1" <-> "OD2" Residue "s TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 210": "OE1" <-> "OE2" Residue "s TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 78": "OD1" <-> "OD2" Residue "t PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 115": "OD1" <-> "OD2" Residue "t ASP 126": "OD1" <-> "OD2" Residue "t PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 168": "OD1" <-> "OD2" Residue "t ASP 172": "OD1" <-> "OD2" Residue "t TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 210": "OE1" <-> "OE2" Residue "t TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 78": "OD1" <-> "OD2" Residue "u PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 115": "OD1" <-> "OD2" Residue "u ASP 126": "OD1" <-> "OD2" Residue "u PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 168": "OD1" <-> "OD2" Residue "u ASP 172": "OD1" <-> "OD2" Residue "u TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 210": "OE1" <-> "OE2" Residue "u TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 78": "OD1" <-> "OD2" Residue "v PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 115": "OD1" <-> "OD2" Residue "v ASP 126": "OD1" <-> "OD2" Residue "v PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 168": "OD1" <-> "OD2" Residue "v ASP 172": "OD1" <-> "OD2" Residue "v TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 210": "OE1" <-> "OE2" Residue "v TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 78": "OD1" <-> "OD2" Residue "w PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 115": "OD1" <-> "OD2" Residue "w ASP 126": "OD1" <-> "OD2" Residue "w PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 168": "OD1" <-> "OD2" Residue "w ASP 172": "OD1" <-> "OD2" Residue "w TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 210": "OE1" <-> "OE2" Residue "w TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 78": "OD1" <-> "OD2" Residue "x PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 115": "OD1" <-> "OD2" Residue "x ASP 126": "OD1" <-> "OD2" Residue "x PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 168": "OD1" <-> "OD2" Residue "x ASP 172": "OD1" <-> "OD2" Residue "x TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 210": "OE1" <-> "OE2" Residue "x TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 78": "OD1" <-> "OD2" Residue "y PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 115": "OD1" <-> "OD2" Residue "y ASP 126": "OD1" <-> "OD2" Residue "y PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 168": "OD1" <-> "OD2" Residue "y ASP 172": "OD1" <-> "OD2" Residue "y TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 210": "OE1" <-> "OE2" Residue "y TYR 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 89100 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "B" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "C" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "D" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "E" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "F" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "G" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "H" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "I" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "J" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "K" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "L" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "M" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "N" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "O" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "P" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "Q" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "R" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "S" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "T" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "U" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "V" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "W" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "X" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "Y" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "Z" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "1" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "2" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "3" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "4" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "5" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "6" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "7" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "8" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "9" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "a" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "b" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "c" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "d" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "e" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "f" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "g" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "h" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "i" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "j" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "k" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "l" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "m" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "n" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "o" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "p" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "q" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "r" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "s" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "t" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "u" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "v" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "w" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "x" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Chain: "y" Number of atoms: 1485 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1485 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 166} Time building chain proxies: 36.52, per 1000 atoms: 0.41 Number of scatterers: 89100 At special positions: 0 Unit cell: (209.56, 211.25, 211.25, 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 16380 8.00 N 15360 7.00 C 57120 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: 24.07 Conformation dependent library (CDL) restraints added in 11.6 seconds 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 20520 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 289 sheets defined 2.8% alpha, 14.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.13 Creating SS restraints... Processing helix chain 'A' and resid 76 through 80 Processing helix chain 'B' and resid 76 through 80 Processing helix chain 'C' and resid 76 through 80 Processing helix chain 'D' and resid 76 through 80 Processing helix chain 'E' and resid 76 through 80 Processing helix chain 'F' and resid 76 through 80 Processing helix chain 'G' and resid 76 through 80 Processing helix chain 'H' and resid 76 through 80 Processing helix chain 'I' and resid 76 through 80 Processing helix chain 'J' and resid 76 through 80 Processing helix chain 'K' and resid 76 through 80 Processing helix chain 'L' and resid 76 through 80 Processing helix chain 'M' and resid 76 through 80 Processing helix chain 'N' and resid 76 through 80 Processing helix chain 'O' and resid 76 through 80 Processing helix chain 'P' and resid 76 through 80 Processing helix chain 'Q' and resid 76 through 80 Processing helix chain 'R' and resid 76 through 80 Processing helix chain 'S' and resid 76 through 80 Processing helix chain 'T' and resid 76 through 80 Processing helix chain 'U' and resid 76 through 80 Processing helix chain 'V' and resid 76 through 80 Processing helix chain 'W' and resid 76 through 80 Processing helix chain 'X' and resid 76 through 80 Processing helix chain 'Y' and resid 76 through 80 Processing helix chain 'Z' and resid 76 through 80 Processing helix chain '1' and resid 76 through 80 Processing helix chain '2' and resid 76 through 80 Processing helix chain '3' and resid 76 through 80 Processing helix chain '4' and resid 76 through 80 Processing helix chain '5' and resid 76 through 80 Processing helix chain '6' and resid 76 through 80 Processing helix chain '7' and resid 76 through 80 Processing helix chain '8' and resid 76 through 80 Processing helix chain '9' and resid 76 through 80 Processing helix chain 'a' and resid 76 through 80 Processing helix chain 'b' and resid 76 through 80 Processing helix chain 'c' and resid 76 through 80 Processing helix chain 'd' and resid 76 through 80 Processing helix chain 'e' and resid 76 through 80 Processing helix chain 'f' and resid 76 through 80 Processing helix chain 'g' and resid 76 through 80 Processing helix chain 'h' and resid 76 through 80 Processing helix chain 'i' and resid 76 through 80 Processing helix chain 'j' and resid 76 through 80 Processing helix chain 'k' and resid 76 through 80 Processing helix chain 'l' and resid 76 through 80 Processing helix chain 'm' and resid 76 through 80 Processing helix chain 'n' and resid 76 through 80 Processing helix chain 'o' and resid 76 through 80 Processing helix chain 'p' and resid 76 through 80 Processing helix chain 'q' and resid 76 through 80 Processing helix chain 'r' and resid 76 through 80 Processing helix chain 's' and resid 76 through 80 Processing helix chain 't' and resid 76 through 80 Processing helix chain 'u' and resid 76 through 80 Processing helix chain 'v' and resid 76 through 80 Processing helix chain 'w' and resid 76 through 80 Processing helix chain 'x' and resid 76 through 80 Processing helix chain 'y' and resid 76 through 80 Processing sheet with id=AA1, first strand: chain 'A' and resid 52 through 57 removed outlier: 4.252A pdb=" N PHE A 53 " --> pdb=" O ILE A 213 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ILE A 213 " --> pdb=" O PHE A 53 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N TYR A 55 " --> pdb=" O TYR A 211 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N TYR A 211 " --> pdb=" O TYR A 55 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN A 209 " --> pdb=" O ILE A 57 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 67 through 69 removed outlier: 4.009A pdb=" N PHE A 202 " --> pdb=" O ALA A 68 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 82 through 84 Processing sheet with id=AA4, first strand: chain 'A' and resid 95 through 97 Processing sheet with id=AA5, first strand: chain 'A' and resid 118 through 120 removed outlier: 3.510A pdb=" N GLY A 119 " --> pdb=" O ILE A 150 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 52 through 57 removed outlier: 4.257A pdb=" N PHE B 53 " --> pdb=" O ILE B 213 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE B 213 " --> pdb=" O PHE B 53 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N TYR B 55 " --> pdb=" O TYR B 211 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TYR B 211 " --> pdb=" O TYR B 55 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN B 209 " --> pdb=" O ILE B 57 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 67 through 69 removed outlier: 4.001A pdb=" N PHE B 202 " --> pdb=" O ALA B 68 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 82 through 84 Processing sheet with id=AA9, first strand: chain 'B' and resid 93 through 97 removed outlier: 7.563A pdb=" N GLU B 223 " --> pdb=" O GLU B 94 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N TYR B 96 " --> pdb=" O PHE B 221 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N PHE B 221 " --> pdb=" O TYR B 96 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 118 through 120 removed outlier: 3.519A pdb=" N GLY B 119 " --> pdb=" O ILE B 150 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 54 through 57 removed outlier: 4.409A pdb=" N TYR C 55 " --> pdb=" O TYR C 211 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N TYR C 211 " --> pdb=" O TYR C 55 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN C 209 " --> pdb=" O ILE C 57 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 67 through 69 removed outlier: 4.010A pdb=" N PHE C 202 " --> pdb=" O ALA C 68 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 82 through 84 Processing sheet with id=AB5, first strand: chain 'C' and resid 95 through 97 Processing sheet with id=AB6, first strand: chain 'C' and resid 225 through 226 removed outlier: 3.608A pdb=" N LEU C 226 " --> pdb=" O ASN F 143 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ASN F 143 " --> pdb=" O LEU C 226 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'D' and resid 52 through 57 removed outlier: 4.210A pdb=" N PHE D 53 " --> pdb=" O ILE D 213 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE D 213 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N TYR D 55 " --> pdb=" O TYR D 211 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR D 211 " --> pdb=" O TYR D 55 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLN D 209 " --> pdb=" O ILE D 57 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 67 through 69 removed outlier: 4.000A pdb=" N PHE D 202 " --> pdb=" O ALA D 68 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 82 through 84 Processing sheet with id=AC1, first strand: chain 'D' and resid 95 through 97 Processing sheet with id=AC2, first strand: chain 'D' and resid 119 through 120 Processing sheet with id=AC3, first strand: chain 'E' and resid 52 through 57 removed outlier: 4.258A pdb=" N PHE E 53 " --> pdb=" O ILE E 213 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ILE E 213 " --> pdb=" O PHE E 53 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N TYR E 55 " --> pdb=" O TYR E 211 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N TYR E 211 " --> pdb=" O TYR E 55 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLN E 209 " --> pdb=" O ILE E 57 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 67 through 69 removed outlier: 4.021A pdb=" N PHE E 202 " --> pdb=" O ALA E 68 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 82 through 84 Processing sheet with id=AC6, first strand: chain 'E' and resid 95 through 97 Processing sheet with id=AC7, first strand: chain 'E' and resid 118 through 120 removed outlier: 3.572A pdb=" N GLY E 119 " --> pdb=" O ILE E 150 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'F' and resid 54 through 57 removed outlier: 4.301A pdb=" N TYR F 55 " --> pdb=" O TYR F 211 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N TYR F 211 " --> pdb=" O TYR F 55 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLN F 209 " --> pdb=" O ILE F 57 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'F' and resid 67 through 69 removed outlier: 3.988A pdb=" N PHE F 202 " --> pdb=" O ALA F 68 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 82 through 84 Processing sheet with id=AD2, first strand: chain 'F' and resid 95 through 97 Processing sheet with id=AD3, first strand: chain 'F' and resid 119 through 120 Processing sheet with id=AD4, first strand: chain 'G' and resid 54 through 57 removed outlier: 4.404A pdb=" N TYR G 55 " --> pdb=" O TYR G 211 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N TYR G 211 " --> pdb=" O TYR G 55 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLN G 209 " --> pdb=" O ILE G 57 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 67 through 69 removed outlier: 3.987A pdb=" N PHE G 202 " --> pdb=" O ALA G 68 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'G' and resid 82 through 84 Processing sheet with id=AD7, first strand: chain 'G' and resid 95 through 97 Processing sheet with id=AD8, first strand: chain 'H' and resid 52 through 57 removed outlier: 4.217A pdb=" N PHE H 53 " --> pdb=" O ILE H 213 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N ILE H 213 " --> pdb=" O PHE H 53 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N TYR H 55 " --> pdb=" O TYR H 211 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N TYR H 211 " --> pdb=" O TYR H 55 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLN H 209 " --> pdb=" O ILE H 57 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'H' and resid 67 through 69 removed outlier: 4.037A pdb=" N PHE H 202 " --> pdb=" O ALA H 68 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'H' and resid 82 through 84 Processing sheet with id=AE2, first strand: chain 'H' and resid 95 through 97 Processing sheet with id=AE3, first strand: chain 'I' and resid 54 through 57 removed outlier: 4.356A pdb=" N TYR I 55 " --> pdb=" O TYR I 211 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N TYR I 211 " --> pdb=" O TYR I 55 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLN I 209 " --> pdb=" O ILE I 57 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'I' and resid 67 through 69 removed outlier: 3.974A pdb=" N PHE I 202 " --> pdb=" O ALA I 68 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'I' and resid 82 through 84 Processing sheet with id=AE6, first strand: chain 'I' and resid 95 through 97 Processing sheet with id=AE7, first strand: chain 'I' and resid 119 through 120 Processing sheet with id=AE8, first strand: chain 'J' and resid 52 through 57 removed outlier: 4.264A pdb=" N PHE J 53 " --> pdb=" O ILE J 213 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ILE J 213 " --> pdb=" O PHE J 53 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N TYR J 55 " --> pdb=" O TYR J 211 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N TYR J 211 " --> pdb=" O TYR J 55 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLN J 209 " --> pdb=" O ILE J 57 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'J' and resid 67 through 69 removed outlier: 4.002A pdb=" N PHE J 202 " --> pdb=" O ALA J 68 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'J' and resid 82 through 84 Processing sheet with id=AF2, first strand: chain 'J' and resid 95 through 97 Processing sheet with id=AF3, first strand: chain 'J' and resid 118 through 120 removed outlier: 3.580A pdb=" N GLY J 119 " --> pdb=" O ILE J 150 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE J 150 " --> pdb=" O GLY J 119 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'K' and resid 52 through 57 removed outlier: 4.224A pdb=" N PHE K 53 " --> pdb=" O ILE K 213 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N ILE K 213 " --> pdb=" O PHE K 53 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N TYR K 55 " --> pdb=" O TYR K 211 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N TYR K 211 " --> pdb=" O TYR K 55 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLN K 209 " --> pdb=" O ILE K 57 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'K' and resid 67 through 69 removed outlier: 4.006A pdb=" N PHE K 202 " --> pdb=" O ALA K 68 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'K' and resid 82 through 84 Processing sheet with id=AF7, first strand: chain 'K' and resid 95 through 97 Processing sheet with id=AF8, first strand: chain 'K' and resid 118 through 120 Processing sheet with id=AF9, first strand: chain 'L' and resid 54 through 57 removed outlier: 4.395A pdb=" N TYR L 55 " --> pdb=" O TYR L 211 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N TYR L 211 " --> pdb=" O TYR L 55 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLN L 209 " --> pdb=" O ILE L 57 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'L' and resid 67 through 69 removed outlier: 3.985A pdb=" N PHE L 202 " --> pdb=" O ALA L 68 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'L' and resid 82 through 84 Processing sheet with id=AG3, first strand: chain 'L' and resid 95 through 97 Processing sheet with id=AG4, first strand: chain 'L' and resid 118 through 120 Processing sheet with id=AG5, first strand: chain 'M' and resid 52 through 57 removed outlier: 4.262A pdb=" N PHE M 53 " --> pdb=" O ILE M 213 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE M 213 " --> pdb=" O PHE M 53 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N TYR M 55 " --> pdb=" O TYR M 211 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N TYR M 211 " --> pdb=" O TYR M 55 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLN M 209 " --> pdb=" O ILE M 57 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'M' and resid 67 through 69 removed outlier: 4.014A pdb=" N PHE M 202 " --> pdb=" O ALA M 68 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'M' and resid 82 through 84 Processing sheet with id=AG8, first strand: chain 'M' and resid 95 through 97 Processing sheet with id=AG9, first strand: chain 'M' and resid 119 through 120 removed outlier: 3.553A pdb=" N GLY M 119 " --> pdb=" O ILE M 150 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'N' and resid 52 through 57 removed outlier: 4.262A pdb=" N PHE N 53 " --> pdb=" O ILE N 213 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N ILE N 213 " --> pdb=" O PHE N 53 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N TYR N 55 " --> pdb=" O TYR N 211 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR N 211 " --> pdb=" O TYR N 55 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLN N 209 " --> pdb=" O ILE N 57 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'N' and resid 67 through 69 removed outlier: 4.004A pdb=" N PHE N 202 " --> pdb=" O ALA N 68 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'N' and resid 82 through 84 Processing sheet with id=AH4, first strand: chain 'N' and resid 95 through 97 Processing sheet with id=AH5, first strand: chain 'O' and resid 52 through 57 removed outlier: 4.217A pdb=" N PHE O 53 " --> pdb=" O ILE O 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ILE O 213 " --> pdb=" O PHE O 53 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N TYR O 55 " --> pdb=" O TYR O 211 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N TYR O 211 " --> pdb=" O TYR O 55 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N GLN O 209 " --> pdb=" O ILE O 57 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'O' and resid 67 through 69 removed outlier: 4.049A pdb=" N PHE O 202 " --> pdb=" O ALA O 68 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'O' and resid 82 through 84 Processing sheet with id=AH8, first strand: chain 'O' and resid 95 through 97 Processing sheet with id=AH9, first strand: chain 'O' and resid 118 through 120 removed outlier: 3.564A pdb=" N GLY O 119 " --> pdb=" O ILE O 150 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ILE O 150 " --> pdb=" O GLY O 119 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'P' and resid 54 through 57 removed outlier: 4.154A pdb=" N TYR P 55 " --> pdb=" O TYR P 211 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N TYR P 211 " --> pdb=" O TYR P 55 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN P 209 " --> pdb=" O ILE P 57 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'P' and resid 67 through 69 removed outlier: 3.984A pdb=" N PHE P 202 " --> pdb=" O ALA P 68 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'P' and resid 82 through 84 Processing sheet with id=AI4, first strand: chain 'P' and resid 95 through 97 Processing sheet with id=AI5, first strand: chain 'P' and resid 119 through 120 Processing sheet with id=AI6, first strand: chain 'Q' and resid 54 through 57 removed outlier: 4.217A pdb=" N TYR Q 55 " --> pdb=" O TYR Q 211 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N TYR Q 211 " --> pdb=" O TYR Q 55 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN Q 209 " --> pdb=" O ILE Q 57 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'Q' and resid 67 through 69 removed outlier: 3.991A pdb=" N PHE Q 202 " --> pdb=" O ALA Q 68 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'Q' and resid 82 through 84 Processing sheet with id=AI9, first strand: chain 'Q' and resid 95 through 97 Processing sheet with id=AJ1, first strand: chain 'Q' and resid 119 through 120 Processing sheet with id=AJ2, first strand: chain 'R' and resid 54 through 57 removed outlier: 4.342A pdb=" N TYR R 55 " --> pdb=" O TYR R 211 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N TYR R 211 " --> pdb=" O TYR R 55 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N GLN R 209 " --> pdb=" O ILE R 57 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'R' and resid 67 through 69 removed outlier: 4.041A pdb=" N PHE R 202 " --> pdb=" O ALA R 68 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'R' and resid 82 through 84 Processing sheet with id=AJ5, first strand: chain 'R' and resid 95 through 97 Processing sheet with id=AJ6, first strand: chain 'R' and resid 118 through 120 removed outlier: 3.590A pdb=" N GLY R 119 " --> pdb=" O ILE R 150 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'S' and resid 52 through 57 removed outlier: 4.243A pdb=" N PHE S 53 " --> pdb=" O ILE S 213 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ILE S 213 " --> pdb=" O PHE S 53 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N TYR S 55 " --> pdb=" O TYR S 211 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N TYR S 211 " --> pdb=" O TYR S 55 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N GLN S 209 " --> pdb=" O ILE S 57 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'S' and resid 67 through 69 removed outlier: 3.994A pdb=" N PHE S 202 " --> pdb=" O ALA S 68 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'S' and resid 82 through 84 Processing sheet with id=AK1, first strand: chain 'S' and resid 95 through 97 Processing sheet with id=AK2, first strand: chain 'S' and resid 119 through 120 Processing sheet with id=AK3, first strand: chain 'T' and resid 52 through 57 removed outlier: 4.290A pdb=" N PHE T 53 " --> pdb=" O ILE T 213 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ILE T 213 " --> pdb=" O PHE T 53 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N TYR T 55 " --> pdb=" O TYR T 211 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N TYR T 211 " --> pdb=" O TYR T 55 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN T 209 " --> pdb=" O ILE T 57 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'T' and resid 67 through 69 removed outlier: 3.982A pdb=" N PHE T 202 " --> pdb=" O ALA T 68 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'T' and resid 82 through 84 Processing sheet with id=AK6, first strand: chain 'T' and resid 95 through 97 Processing sheet with id=AK7, first strand: chain 'T' and resid 119 through 120 Processing sheet with id=AK8, first strand: chain 'U' and resid 52 through 57 removed outlier: 4.237A pdb=" N PHE U 53 " --> pdb=" O ILE U 213 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE U 213 " --> pdb=" O PHE U 53 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N TYR U 55 " --> pdb=" O TYR U 211 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N TYR U 211 " --> pdb=" O TYR U 55 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLN U 209 " --> pdb=" O ILE U 57 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'U' and resid 67 through 69 removed outlier: 4.051A pdb=" N PHE U 202 " --> pdb=" O ALA U 68 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'U' and resid 82 through 84 Processing sheet with id=AL2, first strand: chain 'U' and resid 95 through 97 Processing sheet with id=AL3, first strand: chain 'U' and resid 119 through 120 removed outlier: 3.549A pdb=" N GLY U 119 " --> pdb=" O ILE U 150 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ILE U 150 " --> pdb=" O GLY U 119 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL3 Processing sheet with id=AL4, first strand: chain 'V' and resid 54 through 56 removed outlier: 4.443A pdb=" N TYR V 55 " --> pdb=" O TYR V 211 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N TYR V 211 " --> pdb=" O TYR V 55 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'V' and resid 67 through 69 removed outlier: 3.985A pdb=" N PHE V 202 " --> pdb=" O ALA V 68 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'V' and resid 82 through 84 Processing sheet with id=AL7, first strand: chain 'V' and resid 95 through 97 Processing sheet with id=AL8, first strand: chain 'W' and resid 52 through 57 removed outlier: 4.236A pdb=" N PHE W 53 " --> pdb=" O ILE W 213 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N ILE W 213 " --> pdb=" O PHE W 53 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N TYR W 55 " --> pdb=" O TYR W 211 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR W 211 " --> pdb=" O TYR W 55 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLN W 209 " --> pdb=" O ILE W 57 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'W' and resid 67 through 69 removed outlier: 4.086A pdb=" N PHE W 202 " --> pdb=" O ALA W 68 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'W' and resid 82 through 84 Processing sheet with id=AM2, first strand: chain 'W' and resid 95 through 97 Processing sheet with id=AM3, first strand: chain 'X' and resid 52 through 57 removed outlier: 4.281A pdb=" N PHE X 53 " --> pdb=" O ILE X 213 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ILE X 213 " --> pdb=" O PHE X 53 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N TYR X 55 " --> pdb=" O TYR X 211 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR X 211 " --> pdb=" O TYR X 55 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN X 209 " --> pdb=" O ILE X 57 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'X' and resid 67 through 69 removed outlier: 3.969A pdb=" N PHE X 202 " --> pdb=" O ALA X 68 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'X' and resid 82 through 84 Processing sheet with id=AM6, first strand: chain 'X' and resid 95 through 97 Processing sheet with id=AM7, first strand: chain 'X' and resid 119 through 120 Processing sheet with id=AM8, first strand: chain 'Y' and resid 52 through 57 removed outlier: 4.243A pdb=" N PHE Y 53 " --> pdb=" O ILE Y 213 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE Y 213 " --> pdb=" O PHE Y 53 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N TYR Y 55 " --> pdb=" O TYR Y 211 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N TYR Y 211 " --> pdb=" O TYR Y 55 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLN Y 209 " --> pdb=" O ILE Y 57 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'Y' and resid 67 through 69 removed outlier: 4.029A pdb=" N PHE Y 202 " --> pdb=" O ALA Y 68 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'Y' and resid 82 through 84 Processing sheet with id=AN2, first strand: chain 'Y' and resid 95 through 97 Processing sheet with id=AN3, first strand: chain 'Y' and resid 119 through 120 Processing sheet with id=AN4, first strand: chain 'Z' and resid 52 through 57 removed outlier: 4.227A pdb=" N PHE Z 53 " --> pdb=" O ILE Z 213 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ILE Z 213 " --> pdb=" O PHE Z 53 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N TYR Z 55 " --> pdb=" O TYR Z 211 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N TYR Z 211 " --> pdb=" O TYR Z 55 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLN Z 209 " --> pdb=" O ILE Z 57 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'Z' and resid 67 through 69 removed outlier: 4.020A pdb=" N PHE Z 202 " --> pdb=" O ALA Z 68 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'Z' and resid 82 through 84 Processing sheet with id=AN7, first strand: chain 'Z' and resid 95 through 97 Processing sheet with id=AN8, first strand: chain '1' and resid 52 through 57 removed outlier: 4.250A pdb=" N PHE 1 53 " --> pdb=" O ILE 1 213 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE 1 213 " --> pdb=" O PHE 1 53 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N TYR 1 55 " --> pdb=" O TYR 1 211 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N TYR 1 211 " --> pdb=" O TYR 1 55 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N GLN 1 209 " --> pdb=" O ILE 1 57 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain '1' and resid 67 through 69 removed outlier: 4.029A pdb=" N PHE 1 202 " --> pdb=" O ALA 1 68 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain '1' and resid 82 through 84 Processing sheet with id=AO2, first strand: chain '1' and resid 95 through 97 Processing sheet with id=AO3, first strand: chain '2' and resid 52 through 57 removed outlier: 4.222A pdb=" N PHE 2 53 " --> pdb=" O ILE 2 213 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N ILE 2 213 " --> pdb=" O PHE 2 53 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N TYR 2 55 " --> pdb=" O TYR 2 211 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N TYR 2 211 " --> pdb=" O TYR 2 55 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN 2 209 " --> pdb=" O ILE 2 57 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain '2' and resid 67 through 69 removed outlier: 3.978A pdb=" N PHE 2 202 " --> pdb=" O ALA 2 68 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain '2' and resid 82 through 84 Processing sheet with id=AO6, first strand: chain '2' and resid 95 through 97 Processing sheet with id=AO7, first strand: chain '2' and resid 119 through 120 Processing sheet with id=AO8, first strand: chain '3' and resid 52 through 57 removed outlier: 4.240A pdb=" N PHE 3 53 " --> pdb=" O ILE 3 213 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N ILE 3 213 " --> pdb=" O PHE 3 53 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N TYR 3 55 " --> pdb=" O TYR 3 211 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N TYR 3 211 " --> pdb=" O TYR 3 55 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLN 3 209 " --> pdb=" O ILE 3 57 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain '3' and resid 67 through 69 removed outlier: 3.974A pdb=" N PHE 3 202 " --> pdb=" O ALA 3 68 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain '3' and resid 82 through 84 Processing sheet with id=AP2, first strand: chain '3' and resid 95 through 97 Processing sheet with id=AP3, first strand: chain '3' and resid 118 through 120 Processing sheet with id=AP4, first strand: chain '4' and resid 52 through 57 removed outlier: 4.250A pdb=" N PHE 4 53 " --> pdb=" O ILE 4 213 " (cutoff:3.500A) removed outlier: 4.322A pdb=" N ILE 4 213 " --> pdb=" O PHE 4 53 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N TYR 4 55 " --> pdb=" O TYR 4 211 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N TYR 4 211 " --> pdb=" O TYR 4 55 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN 4 209 " --> pdb=" O ILE 4 57 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain '4' and resid 67 through 69 removed outlier: 3.992A pdb=" N PHE 4 202 " --> pdb=" O ALA 4 68 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain '4' and resid 82 through 84 Processing sheet with id=AP7, first strand: chain '4' and resid 95 through 97 Processing sheet with id=AP8, first strand: chain '4' and resid 118 through 120 removed outlier: 3.501A pdb=" N GLY 4 119 " --> pdb=" O ILE 4 150 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain '5' and resid 52 through 57 removed outlier: 4.287A pdb=" N PHE 5 53 " --> pdb=" O ILE 5 213 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ILE 5 213 " --> pdb=" O PHE 5 53 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N TYR 5 55 " --> pdb=" O TYR 5 211 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N TYR 5 211 " --> pdb=" O TYR 5 55 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN 5 209 " --> pdb=" O ILE 5 57 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain '5' and resid 67 through 69 removed outlier: 3.976A pdb=" N PHE 5 202 " --> pdb=" O ALA 5 68 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain '5' and resid 82 through 84 Processing sheet with id=AQ3, first strand: chain '5' and resid 95 through 97 Processing sheet with id=AQ4, first strand: chain '5' and resid 119 through 120 Processing sheet with id=AQ5, first strand: chain '6' and resid 52 through 57 removed outlier: 4.226A pdb=" N PHE 6 53 " --> pdb=" O ILE 6 213 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ILE 6 213 " --> pdb=" O PHE 6 53 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N TYR 6 55 " --> pdb=" O TYR 6 211 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TYR 6 211 " --> pdb=" O TYR 6 55 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLN 6 209 " --> pdb=" O ILE 6 57 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain '6' and resid 67 through 69 removed outlier: 4.048A pdb=" N PHE 6 202 " --> pdb=" O ALA 6 68 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain '6' and resid 82 through 84 Processing sheet with id=AQ8, first strand: chain '6' and resid 95 through 97 Processing sheet with id=AQ9, first strand: chain '6' and resid 118 through 120 removed outlier: 3.587A pdb=" N GLY 6 119 " --> pdb=" O ILE 6 150 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain '7' and resid 52 through 57 removed outlier: 4.251A pdb=" N PHE 7 53 " --> pdb=" O ILE 7 213 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE 7 213 " --> pdb=" O PHE 7 53 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N TYR 7 55 " --> pdb=" O TYR 7 211 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N TYR 7 211 " --> pdb=" O TYR 7 55 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN 7 209 " --> pdb=" O ILE 7 57 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain '7' and resid 67 through 69 removed outlier: 4.034A pdb=" N PHE 7 202 " --> pdb=" O ALA 7 68 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain '7' and resid 82 through 84 Processing sheet with id=AR4, first strand: chain '7' and resid 95 through 97 Processing sheet with id=AR5, first strand: chain '8' and resid 54 through 57 removed outlier: 4.237A pdb=" N TYR 8 55 " --> pdb=" O TYR 8 211 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N TYR 8 211 " --> pdb=" O TYR 8 55 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLN 8 209 " --> pdb=" O ILE 8 57 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain '8' and resid 67 through 69 removed outlier: 3.990A pdb=" N PHE 8 202 " --> pdb=" O ALA 8 68 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain '8' and resid 82 through 84 Processing sheet with id=AR8, first strand: chain '8' and resid 95 through 97 Processing sheet with id=AR9, first strand: chain '9' and resid 52 through 57 removed outlier: 4.240A pdb=" N PHE 9 53 " --> pdb=" O ILE 9 213 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE 9 213 " --> pdb=" O PHE 9 53 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N TYR 9 55 " --> pdb=" O TYR 9 211 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N TYR 9 211 " --> pdb=" O TYR 9 55 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLN 9 209 " --> pdb=" O ILE 9 57 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain '9' and resid 67 through 69 removed outlier: 3.998A pdb=" N PHE 9 202 " --> pdb=" O ALA 9 68 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain '9' and resid 82 through 84 Processing sheet with id=AS3, first strand: chain '9' and resid 95 through 97 Processing sheet with id=AS4, first strand: chain '9' and resid 119 through 120 Processing sheet with id=AS5, first strand: chain 'a' and resid 52 through 57 removed outlier: 4.246A pdb=" N PHE a 53 " --> pdb=" O ILE a 213 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE a 213 " --> pdb=" O PHE a 53 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N TYR a 55 " --> pdb=" O TYR a 211 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N TYR a 211 " --> pdb=" O TYR a 55 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLN a 209 " --> pdb=" O ILE a 57 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'a' and resid 67 through 69 removed outlier: 4.003A pdb=" N PHE a 202 " --> pdb=" O ALA a 68 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'a' and resid 82 through 84 Processing sheet with id=AS8, first strand: chain 'a' and resid 95 through 97 Processing sheet with id=AS9, first strand: chain 'a' and resid 119 through 120 Processing sheet with id=AT1, first strand: chain 'b' and resid 52 through 57 removed outlier: 4.211A pdb=" N PHE b 53 " --> pdb=" O ILE b 213 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ILE b 213 " --> pdb=" O PHE b 53 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N TYR b 55 " --> pdb=" O TYR b 211 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N TYR b 211 " --> pdb=" O TYR b 55 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N GLN b 209 " --> pdb=" O ILE b 57 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'b' and resid 67 through 69 removed outlier: 3.996A pdb=" N PHE b 202 " --> pdb=" O ALA b 68 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'b' and resid 82 through 84 Processing sheet with id=AT4, first strand: chain 'b' and resid 95 through 97 Processing sheet with id=AT5, first strand: chain 'b' and resid 119 through 120 Processing sheet with id=AT6, first strand: chain 'c' and resid 54 through 57 removed outlier: 4.182A pdb=" N TYR c 55 " --> pdb=" O TYR c 211 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TYR c 211 " --> pdb=" O TYR c 55 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLN c 209 " --> pdb=" O ILE c 57 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'c' and resid 67 through 69 removed outlier: 4.000A pdb=" N PHE c 202 " --> pdb=" O ALA c 68 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'c' and resid 82 through 84 Processing sheet with id=AT9, first strand: chain 'c' and resid 95 through 97 Processing sheet with id=AU1, first strand: chain 'c' and resid 119 through 120 Processing sheet with id=AU2, first strand: chain 'd' and resid 54 through 57 removed outlier: 4.190A pdb=" N TYR d 55 " --> pdb=" O TYR d 211 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N TYR d 211 " --> pdb=" O TYR d 55 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN d 209 " --> pdb=" O ILE d 57 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'd' and resid 67 through 69 removed outlier: 4.017A pdb=" N PHE d 202 " --> pdb=" O ALA d 68 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'd' and resid 82 through 84 Processing sheet with id=AU5, first strand: chain 'd' and resid 95 through 97 Processing sheet with id=AU6, first strand: chain 'd' and resid 119 through 120 Processing sheet with id=AU7, first strand: chain 'e' and resid 52 through 57 removed outlier: 4.248A pdb=" N PHE e 53 " --> pdb=" O ILE e 213 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ILE e 213 " --> pdb=" O PHE e 53 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N TYR e 55 " --> pdb=" O TYR e 211 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N TYR e 211 " --> pdb=" O TYR e 55 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLN e 209 " --> pdb=" O ILE e 57 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'e' and resid 67 through 69 removed outlier: 4.035A pdb=" N PHE e 202 " --> pdb=" O ALA e 68 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'e' and resid 82 through 84 Processing sheet with id=AV1, first strand: chain 'e' and resid 93 through 97 removed outlier: 7.529A pdb=" N GLU e 223 " --> pdb=" O GLU e 94 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N TYR e 96 " --> pdb=" O PHE e 221 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N PHE e 221 " --> pdb=" O TYR e 96 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'e' and resid 118 through 120 removed outlier: 3.574A pdb=" N GLY e 119 " --> pdb=" O ILE e 150 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'f' and resid 52 through 57 removed outlier: 4.264A pdb=" N PHE f 53 " --> pdb=" O ILE f 213 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N ILE f 213 " --> pdb=" O PHE f 53 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N TYR f 55 " --> pdb=" O TYR f 211 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N TYR f 211 " --> pdb=" O TYR f 55 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N GLN f 209 " --> pdb=" O ILE f 57 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'f' and resid 67 through 69 removed outlier: 4.018A pdb=" N PHE f 202 " --> pdb=" O ALA f 68 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'f' and resid 82 through 84 Processing sheet with id=AV6, first strand: chain 'f' and resid 95 through 97 Processing sheet with id=AV7, first strand: chain 'f' and resid 119 through 120 Processing sheet with id=AV8, first strand: chain 'g' and resid 54 through 57 removed outlier: 4.286A pdb=" N TYR g 55 " --> pdb=" O TYR g 211 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N TYR g 211 " --> pdb=" O TYR g 55 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N GLN g 209 " --> pdb=" O ILE g 57 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'g' and resid 67 through 69 removed outlier: 3.986A pdb=" N PHE g 202 " --> pdb=" O ALA g 68 " (cutoff:3.500A) Processing sheet with id=AW1, first strand: chain 'g' and resid 82 through 84 Processing sheet with id=AW2, first strand: chain 'g' and resid 95 through 97 Processing sheet with id=AW3, first strand: chain 'h' and resid 52 through 57 removed outlier: 4.229A pdb=" N PHE h 53 " --> pdb=" O ILE h 213 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ILE h 213 " --> pdb=" O PHE h 53 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N TYR h 55 " --> pdb=" O TYR h 211 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N TYR h 211 " --> pdb=" O TYR h 55 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLN h 209 " --> pdb=" O ILE h 57 " (cutoff:3.500A) Processing sheet with id=AW4, first strand: chain 'h' and resid 67 through 69 removed outlier: 3.947A pdb=" N PHE h 202 " --> pdb=" O ALA h 68 " (cutoff:3.500A) Processing sheet with id=AW5, first strand: chain 'h' and resid 82 through 84 Processing sheet with id=AW6, first strand: chain 'h' and resid 95 through 97 Processing sheet with id=AW7, first strand: chain 'h' and resid 119 through 120 Processing sheet with id=AW8, first strand: chain 'i' and resid 54 through 56 removed outlier: 4.259A pdb=" N TYR i 55 " --> pdb=" O TYR i 211 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N TYR i 211 " --> pdb=" O TYR i 55 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'i' and resid 67 through 69 removed outlier: 4.051A pdb=" N PHE i 202 " --> pdb=" O ALA i 68 " (cutoff:3.500A) Processing sheet with id=AX1, first strand: chain 'i' and resid 82 through 84 Processing sheet with id=AX2, first strand: chain 'i' and resid 93 through 97 removed outlier: 7.575A pdb=" N GLU i 223 " --> pdb=" O GLU i 94 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N TYR i 96 " --> pdb=" O PHE i 221 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N PHE i 221 " --> pdb=" O TYR i 96 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'i' and resid 118 through 120 removed outlier: 3.566A pdb=" N GLY i 119 " --> pdb=" O ILE i 150 " (cutoff:3.500A) Processing sheet with id=AX4, first strand: chain 'j' and resid 54 through 57 removed outlier: 4.322A pdb=" N TYR j 55 " --> pdb=" O TYR j 211 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N TYR j 211 " --> pdb=" O TYR j 55 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLN j 209 " --> pdb=" O ILE j 57 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'j' and resid 67 through 69 removed outlier: 3.996A pdb=" N PHE j 202 " --> pdb=" O ALA j 68 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'j' and resid 82 through 84 Processing sheet with id=AX7, first strand: chain 'j' and resid 95 through 97 Processing sheet with id=AX8, first strand: chain 'j' and resid 119 through 120 Processing sheet with id=AX9, first strand: chain 'k' and resid 52 through 57 removed outlier: 4.209A pdb=" N PHE k 53 " --> pdb=" O ILE k 213 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ILE k 213 " --> pdb=" O PHE k 53 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N TYR k 55 " --> pdb=" O TYR k 211 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR k 211 " --> pdb=" O TYR k 55 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLN k 209 " --> pdb=" O ILE k 57 " (cutoff:3.500A) Processing sheet with id=AY1, first strand: chain 'k' and resid 67 through 69 removed outlier: 4.004A pdb=" N PHE k 202 " --> pdb=" O ALA k 68 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'k' and resid 82 through 84 Processing sheet with id=AY3, first strand: chain 'k' and resid 95 through 97 Processing sheet with id=AY4, first strand: chain 'l' and resid 54 through 56 removed outlier: 4.192A pdb=" N TYR l 55 " --> pdb=" O TYR l 211 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N TYR l 211 " --> pdb=" O TYR l 55 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'l' and resid 67 through 69 removed outlier: 4.011A pdb=" N PHE l 202 " --> pdb=" O ALA l 68 " (cutoff:3.500A) Processing sheet with id=AY6, first strand: chain 'l' and resid 82 through 84 Processing sheet with id=AY7, first strand: chain 'l' and resid 95 through 97 Processing sheet with id=AY8, first strand: chain 'l' and resid 118 through 120 removed outlier: 3.534A pdb=" N GLY l 119 " --> pdb=" O ILE l 150 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'm' and resid 54 through 57 removed outlier: 4.316A pdb=" N TYR m 55 " --> pdb=" O TYR m 211 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N TYR m 211 " --> pdb=" O TYR m 55 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N GLN m 209 " --> pdb=" O ILE m 57 " (cutoff:3.500A) Processing sheet with id=AZ1, first strand: chain 'm' and resid 67 through 69 removed outlier: 3.989A pdb=" N PHE m 202 " --> pdb=" O ALA m 68 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'm' and resid 82 through 84 Processing sheet with id=AZ3, first strand: chain 'm' and resid 95 through 97 Processing sheet with id=AZ4, first strand: chain 'm' and resid 119 through 120 Processing sheet with id=AZ5, first strand: chain 'n' and resid 54 through 57 removed outlier: 4.381A pdb=" N TYR n 55 " --> pdb=" O TYR n 211 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N TYR n 211 " --> pdb=" O TYR n 55 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N GLN n 209 " --> pdb=" O ILE n 57 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'n' and resid 67 through 69 removed outlier: 3.986A pdb=" N PHE n 202 " --> pdb=" O ALA n 68 " (cutoff:3.500A) Processing sheet with id=AZ7, first strand: chain 'n' and resid 82 through 84 Processing sheet with id=AZ8, first strand: chain 'n' and resid 95 through 97 Processing sheet with id=AZ9, first strand: chain 'n' and resid 118 through 120 Processing sheet with id=BA1, first strand: chain 'o' and resid 52 through 57 removed outlier: 4.276A pdb=" N PHE o 53 " --> pdb=" O ILE o 213 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ILE o 213 " --> pdb=" O PHE o 53 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N TYR o 55 " --> pdb=" O TYR o 211 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N TYR o 211 " --> pdb=" O TYR o 55 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLN o 209 " --> pdb=" O ILE o 57 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'o' and resid 67 through 69 removed outlier: 4.015A pdb=" N PHE o 202 " --> pdb=" O ALA o 68 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'o' and resid 82 through 84 Processing sheet with id=BA4, first strand: chain 'o' and resid 95 through 97 Processing sheet with id=BA5, first strand: chain 'o' and resid 119 through 120 Processing sheet with id=BA6, first strand: chain 'p' and resid 54 through 57 removed outlier: 4.364A pdb=" N TYR p 55 " --> pdb=" O TYR p 211 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N TYR p 211 " --> pdb=" O TYR p 55 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLN p 209 " --> pdb=" O ILE p 57 " (cutoff:3.500A) Processing sheet with id=BA7, first strand: chain 'p' and resid 67 through 69 removed outlier: 3.999A pdb=" N PHE p 202 " --> pdb=" O ALA p 68 " (cutoff:3.500A) Processing sheet with id=BA8, first strand: chain 'p' and resid 82 through 84 Processing sheet with id=BA9, first strand: chain 'p' and resid 95 through 97 Processing sheet with id=BB1, first strand: chain 'p' and resid 119 through 120 Processing sheet with id=BB2, first strand: chain 'p' and resid 225 through 226 removed outlier: 3.638A pdb=" N LEU p 226 " --> pdb=" O ASN s 143 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ASN s 143 " --> pdb=" O LEU p 226 " (cutoff:3.500A) No H-bonds generated for sheet with id=BB2 Processing sheet with id=BB3, first strand: chain 'q' and resid 52 through 57 removed outlier: 4.236A pdb=" N PHE q 53 " --> pdb=" O ILE q 213 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ILE q 213 " --> pdb=" O PHE q 53 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N TYR q 55 " --> pdb=" O TYR q 211 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TYR q 211 " --> pdb=" O TYR q 55 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N GLN q 209 " --> pdb=" O ILE q 57 " (cutoff:3.500A) Processing sheet with id=BB4, first strand: chain 'q' and resid 67 through 69 removed outlier: 3.979A pdb=" N PHE q 202 " --> pdb=" O ALA q 68 " (cutoff:3.500A) Processing sheet with id=BB5, first strand: chain 'q' and resid 82 through 84 Processing sheet with id=BB6, first strand: chain 'q' and resid 95 through 97 Processing sheet with id=BB7, first strand: chain 'q' and resid 119 through 120 Processing sheet with id=BB8, first strand: chain 'r' and resid 52 through 57 removed outlier: 4.245A pdb=" N PHE r 53 " --> pdb=" O ILE r 213 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ILE r 213 " --> pdb=" O PHE r 53 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N TYR r 55 " --> pdb=" O TYR r 211 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N TYR r 211 " --> pdb=" O TYR r 55 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N GLN r 209 " --> pdb=" O ILE r 57 " (cutoff:3.500A) Processing sheet with id=BB9, first strand: chain 'r' and resid 67 through 69 removed outlier: 4.032A pdb=" N PHE r 202 " --> pdb=" O ALA r 68 " (cutoff:3.500A) Processing sheet with id=BC1, first strand: chain 'r' and resid 82 through 84 Processing sheet with id=BC2, first strand: chain 'r' and resid 95 through 97 Processing sheet with id=BC3, first strand: chain 'r' and resid 118 through 120 removed outlier: 3.593A pdb=" N GLY r 119 " --> pdb=" O ILE r 150 " (cutoff:3.500A) Processing sheet with id=BC4, first strand: chain 's' and resid 54 through 57 removed outlier: 4.302A pdb=" N TYR s 55 " --> pdb=" O TYR s 211 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N TYR s 211 " --> pdb=" O TYR s 55 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLN s 209 " --> pdb=" O ILE s 57 " (cutoff:3.500A) Processing sheet with id=BC5, first strand: chain 's' and resid 67 through 69 removed outlier: 4.000A pdb=" N PHE s 202 " --> pdb=" O ALA s 68 " (cutoff:3.500A) Processing sheet with id=BC6, first strand: chain 's' and resid 82 through 84 Processing sheet with id=BC7, first strand: chain 's' and resid 95 through 97 Processing sheet with id=BC8, first strand: chain 's' and resid 119 through 120 Processing sheet with id=BC9, first strand: chain 't' and resid 52 through 57 removed outlier: 4.286A pdb=" N PHE t 53 " --> pdb=" O ILE t 213 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ILE t 213 " --> pdb=" O PHE t 53 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N TYR t 55 " --> pdb=" O TYR t 211 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N TYR t 211 " --> pdb=" O TYR t 55 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLN t 209 " --> pdb=" O ILE t 57 " (cutoff:3.500A) Processing sheet with id=BD1, first strand: chain 't' and resid 67 through 69 removed outlier: 4.001A pdb=" N PHE t 202 " --> pdb=" O ALA t 68 " (cutoff:3.500A) Processing sheet with id=BD2, first strand: chain 't' and resid 82 through 84 Processing sheet with id=BD3, first strand: chain 't' and resid 95 through 97 Processing sheet with id=BD4, first strand: chain 't' and resid 119 through 120 Processing sheet with id=BD5, first strand: chain 'u' and resid 52 through 57 removed outlier: 4.234A pdb=" N PHE u 53 " --> pdb=" O ILE u 213 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ILE u 213 " --> pdb=" O PHE u 53 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N TYR u 55 " --> pdb=" O TYR u 211 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N TYR u 211 " --> pdb=" O TYR u 55 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLN u 209 " --> pdb=" O ILE u 57 " (cutoff:3.500A) Processing sheet with id=BD6, first strand: chain 'u' and resid 67 through 69 removed outlier: 4.024A pdb=" N PHE u 202 " --> pdb=" O ALA u 68 " (cutoff:3.500A) Processing sheet with id=BD7, first strand: chain 'u' and resid 82 through 84 Processing sheet with id=BD8, first strand: chain 'u' and resid 95 through 97 Processing sheet with id=BD9, first strand: chain 'u' and resid 119 through 120 removed outlier: 3.503A pdb=" N GLY u 119 " --> pdb=" O ILE u 150 " (cutoff:3.500A) Processing sheet with id=BE1, first strand: chain 'v' and resid 52 through 57 removed outlier: 4.248A pdb=" N PHE v 53 " --> pdb=" O ILE v 213 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE v 213 " --> pdb=" O PHE v 53 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N TYR v 55 " --> pdb=" O TYR v 211 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N TYR v 211 " --> pdb=" O TYR v 55 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N GLN v 209 " --> pdb=" O ILE v 57 " (cutoff:3.500A) Processing sheet with id=BE2, first strand: chain 'v' and resid 67 through 69 removed outlier: 4.021A pdb=" N PHE v 202 " --> pdb=" O ALA v 68 " (cutoff:3.500A) Processing sheet with id=BE3, first strand: chain 'v' and resid 82 through 84 Processing sheet with id=BE4, first strand: chain 'v' and resid 95 through 97 Processing sheet with id=BE5, first strand: chain 'v' and resid 119 through 120 removed outlier: 3.503A pdb=" N GLY v 119 " --> pdb=" O ILE v 150 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain 'w' and resid 54 through 57 removed outlier: 4.422A pdb=" N TYR w 55 " --> pdb=" O TYR w 211 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N TYR w 211 " --> pdb=" O TYR w 55 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLN w 209 " --> pdb=" O ILE w 57 " (cutoff:3.500A) Processing sheet with id=BE7, first strand: chain 'w' and resid 67 through 69 removed outlier: 3.990A pdb=" N PHE w 202 " --> pdb=" O ALA w 68 " (cutoff:3.500A) Processing sheet with id=BE8, first strand: chain 'w' and resid 82 through 84 Processing sheet with id=BE9, first strand: chain 'w' and resid 95 through 97 Processing sheet with id=BF1, first strand: chain 'x' and resid 52 through 57 removed outlier: 4.239A pdb=" N PHE x 53 " --> pdb=" O ILE x 213 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N ILE x 213 " --> pdb=" O PHE x 53 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N TYR x 55 " --> pdb=" O TYR x 211 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N TYR x 211 " --> pdb=" O TYR x 55 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLN x 209 " --> pdb=" O ILE x 57 " (cutoff:3.500A) Processing sheet with id=BF2, first strand: chain 'x' and resid 67 through 69 removed outlier: 4.001A pdb=" N PHE x 202 " --> pdb=" O ALA x 68 " (cutoff:3.500A) Processing sheet with id=BF3, first strand: chain 'x' and resid 82 through 84 Processing sheet with id=BF4, first strand: chain 'x' and resid 93 through 97 removed outlier: 7.543A pdb=" N GLU x 223 " --> pdb=" O GLU x 94 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N TYR x 96 " --> pdb=" O PHE x 221 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N PHE x 221 " --> pdb=" O TYR x 96 " (cutoff:3.500A) Processing sheet with id=BF5, first strand: chain 'x' and resid 118 through 120 removed outlier: 3.533A pdb=" N GLY x 119 " --> pdb=" O ILE x 150 " (cutoff:3.500A) Processing sheet with id=BF6, first strand: chain 'y' and resid 52 through 57 removed outlier: 4.249A pdb=" N PHE y 53 " --> pdb=" O ILE y 213 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ILE y 213 " --> pdb=" O PHE y 53 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N TYR y 55 " --> pdb=" O TYR y 211 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N TYR y 211 " --> pdb=" O TYR y 55 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N GLN y 209 " --> pdb=" O ILE y 57 " (cutoff:3.500A) Processing sheet with id=BF7, first strand: chain 'y' and resid 67 through 69 removed outlier: 4.005A pdb=" N PHE y 202 " --> pdb=" O ALA y 68 " (cutoff:3.500A) Processing sheet with id=BF8, first strand: chain 'y' and resid 82 through 84 Processing sheet with id=BF9, first strand: chain 'y' and resid 93 through 97 removed outlier: 7.552A pdb=" N GLU y 223 " --> pdb=" O GLU y 94 " (cutoff:3.500A) removed outlier: 6.422A pdb=" N TYR y 96 " --> pdb=" O PHE y 221 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N PHE y 221 " --> pdb=" O TYR y 96 " (cutoff:3.500A) Processing sheet with id=BG1, first strand: chain 'y' and resid 119 through 120 836 hydrogen bonds defined for protein. 1560 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: 33.22 Time building geometry restraints manager: 26.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 28533 1.34 - 1.46: 22788 1.46 - 1.58: 40119 1.58 - 1.69: 0 1.69 - 1.81: 420 Bond restraints: 91860 Sorted by residual: bond pdb=" CA VAL l 118 " pdb=" CB VAL l 118 " ideal model delta sigma weight residual 1.550 1.539 0.011 1.03e-02 9.43e+03 1.17e+00 bond pdb=" CA VAL x 118 " pdb=" CB VAL x 118 " ideal model delta sigma weight residual 1.550 1.539 0.011 1.03e-02 9.43e+03 1.14e+00 bond pdb=" CA VAL X 118 " pdb=" CB VAL X 118 " ideal model delta sigma weight residual 1.550 1.540 0.011 1.03e-02 9.43e+03 1.14e+00 bond pdb=" CA VAL E 118 " pdb=" CB VAL E 118 " ideal model delta sigma weight residual 1.550 1.540 0.011 1.03e-02 9.43e+03 1.13e+00 bond pdb=" CA VAL L 118 " pdb=" CB VAL L 118 " ideal model delta sigma weight residual 1.550 1.540 0.011 1.03e-02 9.43e+03 1.09e+00 ... (remaining 91855 not shown) Histogram of bond angle deviations from ideal: 100.85 - 107.48: 4616 107.48 - 114.10: 50566 114.10 - 120.73: 33174 120.73 - 127.36: 35597 127.36 - 133.98: 1207 Bond angle restraints: 125160 Sorted by residual: angle pdb=" CA GLU o 223 " pdb=" C GLU o 223 " pdb=" N PHE o 224 " ideal model delta sigma weight residual 114.17 116.87 -2.70 1.45e+00 4.76e-01 3.46e+00 angle pdb=" CA GLU Y 223 " pdb=" C GLU Y 223 " pdb=" N PHE Y 224 " ideal model delta sigma weight residual 114.17 116.86 -2.69 1.45e+00 4.76e-01 3.43e+00 angle pdb=" CA GLU E 223 " pdb=" C GLU E 223 " pdb=" N PHE E 224 " ideal model delta sigma weight residual 114.17 116.85 -2.68 1.45e+00 4.76e-01 3.42e+00 angle pdb=" CA GLU n 223 " pdb=" C GLU n 223 " pdb=" N PHE n 224 " ideal model delta sigma weight residual 114.17 116.85 -2.68 1.45e+00 4.76e-01 3.41e+00 angle pdb=" CA GLU K 223 " pdb=" C GLU K 223 " pdb=" N PHE K 224 " ideal model delta sigma weight residual 114.17 116.85 -2.68 1.45e+00 4.76e-01 3.41e+00 ... (remaining 125155 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.49: 44344 13.49 - 26.99: 6499 26.99 - 40.48: 2325 40.48 - 53.97: 812 53.97 - 67.46: 260 Dihedral angle restraints: 54240 sinusoidal: 22200 harmonic: 32040 Sorted by residual: dihedral pdb=" CA ASP q 139 " pdb=" CB ASP q 139 " pdb=" CG ASP q 139 " pdb=" OD1 ASP q 139 " ideal model delta sinusoidal sigma weight residual -30.00 -84.06 54.06 1 2.00e+01 2.50e-03 9.91e+00 dihedral pdb=" CA ASP a 139 " pdb=" CB ASP a 139 " pdb=" CG ASP a 139 " pdb=" OD1 ASP a 139 " ideal model delta sinusoidal sigma weight residual -30.00 -83.99 53.99 1 2.00e+01 2.50e-03 9.89e+00 dihedral pdb=" CA ASP B 139 " pdb=" CB ASP B 139 " pdb=" CG ASP B 139 " pdb=" OD1 ASP B 139 " ideal model delta sinusoidal sigma weight residual -30.00 -83.77 53.77 1 2.00e+01 2.50e-03 9.82e+00 ... (remaining 54237 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 7569 0.025 - 0.049: 3638 0.049 - 0.074: 816 0.074 - 0.099: 580 0.099 - 0.123: 537 Chirality restraints: 13140 Sorted by residual: chirality pdb=" CA ILE t 98 " pdb=" N ILE t 98 " pdb=" C ILE t 98 " pdb=" CB ILE t 98 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.80e-01 chirality pdb=" CA ILE 8 124 " pdb=" N ILE 8 124 " pdb=" C ILE 8 124 " pdb=" CB ILE 8 124 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.74e-01 chirality pdb=" CA ILE W 124 " pdb=" N ILE W 124 " pdb=" C ILE W 124 " pdb=" CB ILE W 124 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.69e-01 ... (remaining 13137 not shown) Planarity restraints: 16320 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN k 152 " -0.011 5.00e-02 4.00e+02 1.64e-02 4.31e-01 pdb=" N PRO k 153 " 0.028 5.00e-02 4.00e+02 pdb=" CA PRO k 153 " -0.009 5.00e-02 4.00e+02 pdb=" CD PRO k 153 " -0.008 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN 2 152 " -0.011 5.00e-02 4.00e+02 1.63e-02 4.27e-01 pdb=" N PRO 2 153 " 0.028 5.00e-02 4.00e+02 pdb=" CA PRO 2 153 " -0.009 5.00e-02 4.00e+02 pdb=" CD PRO 2 153 " -0.008 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN K 152 " 0.009 5.00e-02 4.00e+02 1.32e-02 2.81e-01 pdb=" N PRO K 153 " -0.023 5.00e-02 4.00e+02 pdb=" CA PRO K 153 " 0.007 5.00e-02 4.00e+02 pdb=" CD PRO K 153 " 0.007 5.00e-02 4.00e+02 ... (remaining 16317 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 2410 2.70 - 3.25: 89806 3.25 - 3.80: 125701 3.80 - 4.35: 165901 4.35 - 4.90: 276315 Nonbonded interactions: 660133 Sorted by model distance: nonbonded pdb=" OE1 GLU C 94 " pdb=" OH TYR F 144 " model vdw 2.148 2.440 nonbonded pdb=" OE1 GLU D 94 " pdb=" OH TYR K 144 " model vdw 2.182 2.440 nonbonded pdb=" OH TYR t 144 " pdb=" OE1 GLU w 94 " model vdw 2.187 2.440 nonbonded pdb=" OE1 GLU Q 94 " pdb=" OH TYR 9 144 " model vdw 2.189 2.440 nonbonded pdb=" OE1 GLU Z 94 " pdb=" OH TYR 1 144 " model vdw 2.194 2.440 ... (remaining 660128 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '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' selection = chain 'y' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.440 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.120 Extract box with map and model: 5.740 Check model and map are aligned: 1.000 Set scattering table: 0.640 Process input model: 174.840 Find NCS groups from input model: 4.640 Set up NCS constraints: 1.180 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 190.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6039 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 : 0.001 0.012 91860 Z= 0.094 Angle : 0.377 3.484 125160 Z= 0.209 Chirality : 0.039 0.123 13140 Planarity : 0.001 0.016 16320 Dihedral : 15.916 67.465 33720 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 1.93 Ramachandran Plot: Outliers : 2.72 % Allowed : 11.09 % Favored : 86.19 % Rotamer: Outliers : 0.49 % Allowed : 16.24 % Favored : 83.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -4.88 (0.06), residues: 10740 helix: -5.09 (0.04), residues: 360 sheet: -4.86 (0.07), residues: 2040 loop : -2.95 (0.06), residues: 8340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP B 184 HIS 0.001 0.000 HIS k 148 PHE 0.003 0.000 PHE L 93 TYR 0.001 0.000 TYR i 173 ARG 0.001 0.000 ARG g 159 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1667 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 1618 time to evaluate : 8.012 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 210 GLU cc_start: 0.8731 (tt0) cc_final: 0.8528 (tm-30) REVERT: B 210 GLU cc_start: 0.8696 (tt0) cc_final: 0.8459 (tm-30) REVERT: C 213 ILE cc_start: 0.9024 (tt) cc_final: 0.8653 (mm) REVERT: E 187 LEU cc_start: 0.7388 (tp) cc_final: 0.7107 (pt) REVERT: F 161 PHE cc_start: 0.6075 (m-80) cc_final: 0.5429 (m-80) REVERT: F 181 ASN cc_start: 0.5254 (p0) cc_final: 0.4495 (p0) REVERT: F 213 ILE cc_start: 0.8798 (tt) cc_final: 0.8494 (mm) REVERT: I 181 ASN cc_start: 0.5344 (p0) cc_final: 0.4558 (p0) REVERT: J 106 TRP cc_start: 0.8677 (m100) cc_final: 0.7668 (m100) REVERT: K 183 LEU cc_start: 0.8692 (mm) cc_final: 0.8452 (tp) REVERT: L 161 PHE cc_start: 0.6617 (m-80) cc_final: 0.6218 (m-80) REVERT: L 173 TYR cc_start: 0.3738 (m-80) cc_final: 0.3509 (m-10) REVERT: M 106 TRP cc_start: 0.8630 (m100) cc_final: 0.8187 (m-10) REVERT: M 181 ASN cc_start: 0.5812 (p0) cc_final: 0.4866 (p0) REVERT: P 161 PHE cc_start: 0.5721 (m-80) cc_final: 0.5287 (m-80) REVERT: P 227 LYS cc_start: 0.8481 (mtmt) cc_final: 0.7974 (mppt) REVERT: Q 106 TRP cc_start: 0.8684 (m100) cc_final: 0.8332 (m100) REVERT: Q 161 PHE cc_start: 0.5834 (m-80) cc_final: 0.5376 (m-80) REVERT: Q 227 LYS cc_start: 0.8310 (mtmt) cc_final: 0.7899 (mppt) REVERT: R 173 TYR cc_start: 0.3726 (m-80) cc_final: 0.3400 (m-10) REVERT: R 181 ASN cc_start: 0.5936 (p0) cc_final: 0.5473 (p0) REVERT: R 210 GLU cc_start: 0.8786 (tt0) cc_final: 0.8335 (tm-30) REVERT: S 94 GLU cc_start: 0.5151 (tt0) cc_final: 0.4830 (tt0) REVERT: T 161 PHE cc_start: 0.6654 (m-80) cc_final: 0.6232 (m-80) REVERT: T 181 ASN cc_start: 0.5151 (p0) cc_final: 0.4864 (p0) REVERT: U 106 TRP cc_start: 0.8635 (m100) cc_final: 0.8285 (m-10) REVERT: U 181 ASN cc_start: 0.5872 (p0) cc_final: 0.4641 (p0) REVERT: V 210 GLU cc_start: 0.8932 (tt0) cc_final: 0.8667 (tm-30) REVERT: W 80 LEU cc_start: 0.4418 (OUTLIER) cc_final: 0.4216 (pt) REVERT: X 106 TRP cc_start: 0.8541 (m100) cc_final: 0.8190 (m100) REVERT: X 161 PHE cc_start: 0.5399 (m-80) cc_final: 0.4834 (m-80) REVERT: Y 106 TRP cc_start: 0.8910 (m100) cc_final: 0.8612 (m100) REVERT: Y 181 ASN cc_start: 0.5918 (p0) cc_final: 0.5353 (p0) REVERT: Y 207 TYR cc_start: 0.7600 (m-80) cc_final: 0.7344 (m-80) REVERT: Y 213 ILE cc_start: 0.9159 (tt) cc_final: 0.8680 (mm) REVERT: Z 161 PHE cc_start: 0.5534 (m-80) cc_final: 0.5007 (m-80) REVERT: 1 181 ASN cc_start: 0.6279 (p0) cc_final: 0.5924 (p0) REVERT: 1 210 GLU cc_start: 0.8681 (tt0) cc_final: 0.8412 (tm-30) REVERT: 1 227 LYS cc_start: 0.8624 (mtmt) cc_final: 0.8296 (mppt) REVERT: 2 210 GLU cc_start: 0.8555 (tt0) cc_final: 0.8309 (tm-30) REVERT: 2 227 LYS cc_start: 0.8738 (mtmt) cc_final: 0.8190 (mppt) REVERT: 3 210 GLU cc_start: 0.8485 (tt0) cc_final: 0.8271 (tm-30) REVERT: 3 227 LYS cc_start: 0.8508 (mtmt) cc_final: 0.8284 (mppt) REVERT: 4 151 THR cc_start: 0.7776 (OUTLIER) cc_final: 0.7065 (t) REVERT: 4 161 PHE cc_start: 0.6355 (m-80) cc_final: 0.5830 (m-80) REVERT: 4 210 GLU cc_start: 0.8646 (tt0) cc_final: 0.8311 (tm-30) REVERT: 4 227 LYS cc_start: 0.8511 (mtmt) cc_final: 0.8274 (mppt) REVERT: 7 106 TRP cc_start: 0.8600 (m100) cc_final: 0.8281 (m-10) REVERT: 8 181 ASN cc_start: 0.5184 (p0) cc_final: 0.1994 (p0) REVERT: 9 210 GLU cc_start: 0.8614 (tt0) cc_final: 0.8379 (tm-30) REVERT: 9 227 LYS cc_start: 0.8654 (mtmt) cc_final: 0.8128 (mppt) REVERT: a 210 GLU cc_start: 0.8785 (tt0) cc_final: 0.8504 (tm-30) REVERT: a 227 LYS cc_start: 0.8462 (mtmt) cc_final: 0.8193 (mppt) REVERT: b 161 PHE cc_start: 0.6399 (m-80) cc_final: 0.5851 (m-80) REVERT: b 210 GLU cc_start: 0.8731 (tt0) cc_final: 0.8355 (tm-30) REVERT: b 227 LYS cc_start: 0.8649 (mtmt) cc_final: 0.8098 (mppt) REVERT: c 210 GLU cc_start: 0.8703 (tt0) cc_final: 0.8435 (tm-30) REVERT: d 227 LYS cc_start: 0.8470 (mtmt) cc_final: 0.8055 (mppt) REVERT: e 210 GLU cc_start: 0.8852 (tt0) cc_final: 0.8432 (tm-30) REVERT: g 161 PHE cc_start: 0.5987 (m-80) cc_final: 0.5415 (m-80) REVERT: g 181 ASN cc_start: 0.5016 (p0) cc_final: 0.1935 (p0) REVERT: h 161 PHE cc_start: 0.5777 (m-80) cc_final: 0.5285 (m-80) REVERT: h 227 LYS cc_start: 0.8499 (mtmt) cc_final: 0.8156 (mppt) REVERT: i 213 ILE cc_start: 0.9052 (tt) cc_final: 0.8598 (mm) REVERT: k 106 TRP cc_start: 0.8700 (m100) cc_final: 0.8465 (m-10) REVERT: k 161 PHE cc_start: 0.5532 (m-80) cc_final: 0.5323 (m-80) REVERT: l 181 ASN cc_start: 0.5519 (p0) cc_final: 0.4555 (p0) REVERT: l 187 LEU cc_start: 0.7449 (tp) cc_final: 0.7120 (pt) REVERT: m 106 TRP cc_start: 0.8638 (m100) cc_final: 0.8408 (m100) REVERT: m 161 PHE cc_start: 0.6071 (m-80) cc_final: 0.5459 (m-80) REVERT: n 161 PHE cc_start: 0.6107 (m-80) cc_final: 0.5614 (m-80) REVERT: p 161 PHE cc_start: 0.6682 (m-80) cc_final: 0.6299 (m-80) REVERT: q 106 TRP cc_start: 0.8675 (m100) cc_final: 0.8228 (m-10) REVERT: q 181 ASN cc_start: 0.5186 (p0) cc_final: 0.4136 (p0) REVERT: r 173 TYR cc_start: 0.3736 (m-80) cc_final: 0.3479 (m-10) REVERT: r 210 GLU cc_start: 0.8956 (tt0) cc_final: 0.8457 (tm-30) REVERT: s 106 TRP cc_start: 0.8568 (m100) cc_final: 0.8250 (m100) REVERT: s 161 PHE cc_start: 0.5798 (m-80) cc_final: 0.5273 (m-80) REVERT: s 181 ASN cc_start: 0.5335 (p0) cc_final: 0.3756 (p0) REVERT: u 161 PHE cc_start: 0.5975 (m-80) cc_final: 0.5526 (m-80) REVERT: v 161 PHE cc_start: 0.6222 (m-80) cc_final: 0.5804 (m-80) REVERT: w 213 ILE cc_start: 0.8974 (tt) cc_final: 0.8510 (mm) REVERT: x 151 THR cc_start: 0.7645 (OUTLIER) cc_final: 0.6958 (t) REVERT: x 210 GLU cc_start: 0.8747 (tt0) cc_final: 0.8375 (tm-30) REVERT: y 210 GLU cc_start: 0.8820 (tt0) cc_final: 0.8605 (tm-30) REVERT: y 227 LYS cc_start: 0.8474 (mtmt) cc_final: 0.8273 (mppt) outliers start: 49 outliers final: 1 residues processed: 1643 average time/residue: 0.9043 time to fit residues: 2516.3429 Evaluate side-chains 794 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 790 time to evaluate : 7.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 911 optimal weight: 8.9990 chunk 818 optimal weight: 30.0000 chunk 454 optimal weight: 30.0000 chunk 279 optimal weight: 0.0040 chunk 552 optimal weight: 20.0000 chunk 437 optimal weight: 20.0000 chunk 846 optimal weight: 30.0000 chunk 327 optimal weight: 30.0000 chunk 514 optimal weight: 30.0000 chunk 630 optimal weight: 1.9990 chunk 980 optimal weight: 4.9990 overall best weight: 7.2002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN A 178 ASN ** A 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 152 GLN B 178 ASN ** B 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 87 ASN C 113 GLN C 152 GLN C 178 ASN ** C 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 87 ASN D 113 GLN D 152 GLN D 178 ASN ** D 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 87 ASN E 152 GLN E 178 ASN ** E 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 152 GLN F 178 ASN ** F 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 GLN G 152 GLN G 178 ASN ** G 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 113 GLN H 152 GLN H 178 ASN ** H 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 87 ASN I 152 GLN ** I 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 178 ASN ** I 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 87 ASN J 143 ASN J 152 GLN J 178 ASN ** J 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 178 ASN ** K 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 87 ASN L 152 GLN L 178 ASN ** L 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 87 ASN M 113 GLN M 152 GLN M 178 ASN ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 87 ASN N 113 GLN N 152 GLN N 178 ASN ** N 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 152 GLN O 178 ASN ** O 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 152 GLN P 178 ASN ** P 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 152 GLN Q 178 ASN ** Q 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 152 GLN R 178 ASN ** R 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 113 GLN S 152 GLN S 178 ASN ** S 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 87 ASN T 152 GLN T 178 ASN ** T 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 87 ASN U 113 GLN U 152 GLN U 178 ASN ** U 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 87 ASN V 113 GLN V 152 GLN V 178 ASN ** V 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 152 GLN W 178 ASN ** W 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 152 GLN X 178 ASN ** X 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 143 ASN Y 152 GLN Y 178 ASN ** Y 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 178 ASN ** Z 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 152 GLN 1 178 ASN ** 1 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 152 GLN 2 178 ASN ** 2 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 152 GLN 3 178 ASN ** 3 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 152 GLN 4 178 ASN ** 4 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 87 ASN 5 152 GLN 5 178 ASN ** 5 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 152 GLN 6 178 ASN ** 6 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 113 GLN 7 152 GLN 7 178 ASN ** 7 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 113 GLN 8 152 GLN ** 8 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 178 ASN ** 8 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 152 GLN 9 178 ASN ** 9 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 152 GLN a 178 ASN ** a 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 152 GLN b 178 ASN ** b 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 152 GLN c 178 ASN ** c 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 87 ASN d 152 GLN d 178 ASN ** d 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 152 GLN e 178 ASN ** e 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 87 ASN f 113 GLN f 152 GLN f 178 ASN ** f 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 87 ASN g 113 GLN g 152 GLN ** g 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 178 ASN ** g 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 204 ASN h 152 GLN h 178 ASN ** h 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 87 ASN i 143 ASN i 152 GLN i 178 ASN i 181 ASN ** i 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 113 GLN j 152 GLN j 178 ASN ** j 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 178 ASN ** k 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 87 ASN l 113 GLN l 152 GLN l 178 ASN ** l 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 87 ASN m 152 GLN m 178 ASN ** m 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 152 GLN n 178 ASN ** n 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 87 ASN o 113 GLN o 152 GLN o 178 ASN ** o 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 113 GLN p 152 GLN p 178 ASN p 181 ASN ** p 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 87 ASN q 113 GLN q 152 GLN q 178 ASN ** q 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 152 GLN r 178 ASN ** r 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 152 GLN s 178 ASN ** s 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 152 GLN t 178 ASN ** t 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 152 GLN u 178 ASN ** u 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 113 GLN v 152 GLN v 178 ASN ** v 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 87 ASN w 113 GLN w 152 GLN w 178 ASN ** w 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 152 GLN x 178 ASN ** x 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 113 GLN y 152 GLN y 178 ASN ** y 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 165 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6708 moved from start: 0.5716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 91860 Z= 0.311 Angle : 0.721 10.092 125160 Z= 0.374 Chirality : 0.045 0.229 13140 Planarity : 0.007 0.122 16320 Dihedral : 4.293 15.969 12300 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 16.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.83 % Favored : 93.17 % Rotamer: Outliers : 0.69 % Allowed : 8.74 % Favored : 90.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -4.48 (0.07), residues: 10740 helix: -4.48 (0.05), residues: 360 sheet: -4.45 (0.06), residues: 3180 loop : -2.24 (0.07), residues: 7200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP r 106 HIS 0.006 0.001 HIS O 195 PHE 0.022 0.002 PHE w 224 TYR 0.024 0.002 TYR r 173 ARG 0.029 0.001 ARG K 59 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1323 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 1255 time to evaluate : 8.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 72 MET cc_start: 0.8104 (ptm) cc_final: 0.7707 (ppp) REVERT: A 206 ILE cc_start: 0.9199 (pt) cc_final: 0.8759 (pt) REVERT: B 58 LYS cc_start: 0.8890 (mmpt) cc_final: 0.8608 (mmtt) REVERT: B 72 MET cc_start: 0.8246 (ptm) cc_final: 0.7753 (ppp) REVERT: B 183 LEU cc_start: 0.9328 (mm) cc_final: 0.8665 (tp) REVERT: B 206 ILE cc_start: 0.9210 (pt) cc_final: 0.8820 (pt) REVERT: C 53 PHE cc_start: 0.6716 (t80) cc_final: 0.6331 (t80) REVERT: C 206 ILE cc_start: 0.8928 (pt) cc_final: 0.8592 (pt) REVERT: D 206 ILE cc_start: 0.8631 (pt) cc_final: 0.8380 (pt) REVERT: F 187 LEU cc_start: 0.8200 (tp) cc_final: 0.7818 (pt) REVERT: F 213 ILE cc_start: 0.8768 (tt) cc_final: 0.8288 (tt) REVERT: H 206 ILE cc_start: 0.8667 (pt) cc_final: 0.8435 (pt) REVERT: I 106 TRP cc_start: 0.8789 (m100) cc_final: 0.8460 (m100) REVERT: I 181 ASN cc_start: 0.4599 (p0) cc_final: 0.4364 (p0) REVERT: I 187 LEU cc_start: 0.8326 (tp) cc_final: 0.8057 (pt) REVERT: J 217 MET cc_start: 0.8405 (ppp) cc_final: 0.8162 (tpp) REVERT: K 63 LYS cc_start: 0.7518 (tptp) cc_final: 0.7280 (tppt) REVERT: K 206 ILE cc_start: 0.8476 (pt) cc_final: 0.8267 (pt) REVERT: K 207 TYR cc_start: 0.8859 (m-10) cc_final: 0.8544 (m-10) REVERT: M 72 MET cc_start: 0.8205 (ptm) cc_final: 0.7732 (ppp) REVERT: O 125 LEU cc_start: 0.5915 (OUTLIER) cc_final: 0.5439 (tp) REVERT: P 72 MET cc_start: 0.8157 (ppp) cc_final: 0.7927 (ppp) REVERT: P 106 TRP cc_start: 0.8728 (m100) cc_final: 0.8522 (m100) REVERT: P 187 LEU cc_start: 0.7968 (tp) cc_final: 0.7611 (pt) REVERT: Q 187 LEU cc_start: 0.7736 (tp) cc_final: 0.7460 (pt) REVERT: S 206 ILE cc_start: 0.8713 (pt) cc_final: 0.8478 (pt) REVERT: T 58 LYS cc_start: 0.9136 (mmpt) cc_final: 0.8840 (mmtm) REVERT: T 106 TRP cc_start: 0.8944 (m100) cc_final: 0.8695 (m100) REVERT: T 181 ASN cc_start: 0.5720 (p0) cc_final: 0.3835 (p0) REVERT: U 206 ILE cc_start: 0.8691 (pt) cc_final: 0.8478 (pt) REVERT: V 113 GLN cc_start: 0.8243 (OUTLIER) cc_final: 0.8026 (tp40) REVERT: V 206 ILE cc_start: 0.8632 (pt) cc_final: 0.8310 (pt) REVERT: W 200 THR cc_start: 0.8825 (OUTLIER) cc_final: 0.8614 (p) REVERT: X 72 MET cc_start: 0.8192 (ppp) cc_final: 0.7929 (ppp) REVERT: X 106 TRP cc_start: 0.8927 (m100) cc_final: 0.8426 (m100) REVERT: X 187 LEU cc_start: 0.7876 (tp) cc_final: 0.7594 (pt) REVERT: Y 200 THR cc_start: 0.8828 (OUTLIER) cc_final: 0.8602 (p) REVERT: Z 53 PHE cc_start: 0.7574 (t80) cc_final: 0.7035 (t80) REVERT: Z 55 TYR cc_start: 0.5781 (m-80) cc_final: 0.4674 (m-80) REVERT: Z 72 MET cc_start: 0.8188 (ptm) cc_final: 0.7935 (ppp) REVERT: Z 187 LEU cc_start: 0.8078 (tp) cc_final: 0.7786 (pt) REVERT: Z 206 ILE cc_start: 0.9363 (pt) cc_final: 0.8604 (pt) REVERT: Z 217 MET cc_start: 0.7737 (ppp) cc_final: 0.7431 (tpp) REVERT: 1 72 MET cc_start: 0.8452 (ptm) cc_final: 0.7822 (ppp) REVERT: 1 210 GLU cc_start: 0.8984 (tt0) cc_final: 0.8541 (tm-30) REVERT: 1 227 LYS cc_start: 0.8637 (mtmt) cc_final: 0.8435 (mppt) REVERT: 2 72 MET cc_start: 0.8827 (ptm) cc_final: 0.7920 (ppp) REVERT: 2 210 GLU cc_start: 0.8896 (tt0) cc_final: 0.8504 (tm-30) REVERT: 2 227 LYS cc_start: 0.8758 (mtmt) cc_final: 0.8320 (mppt) REVERT: 3 58 LYS cc_start: 0.9094 (mmpt) cc_final: 0.8781 (mmtt) REVERT: 3 72 MET cc_start: 0.8382 (ptm) cc_final: 0.7677 (ppp) REVERT: 3 187 LEU cc_start: 0.7869 (tp) cc_final: 0.7659 (pt) REVERT: 3 206 ILE cc_start: 0.9021 (pt) cc_final: 0.8817 (pt) REVERT: 3 210 GLU cc_start: 0.8950 (tt0) cc_final: 0.8706 (tm-30) REVERT: 4 58 LYS cc_start: 0.8962 (mmpt) cc_final: 0.8725 (mmtt) REVERT: 4 72 MET cc_start: 0.8373 (ptm) cc_final: 0.7849 (ppp) REVERT: 4 181 ASN cc_start: 0.7087 (p0) cc_final: 0.5749 (p0) REVERT: 5 72 MET cc_start: 0.8262 (ppp) cc_final: 0.7904 (ppp) REVERT: 5 106 TRP cc_start: 0.8823 (m100) cc_final: 0.8439 (m100) REVERT: 5 187 LEU cc_start: 0.8085 (tp) cc_final: 0.7832 (pt) REVERT: 5 200 THR cc_start: 0.8230 (OUTLIER) cc_final: 0.7985 (p) REVERT: 6 187 LEU cc_start: 0.8158 (tp) cc_final: 0.7941 (pt) REVERT: 7 72 MET cc_start: 0.8223 (ptm) cc_final: 0.7977 (ppp) REVERT: 7 206 ILE cc_start: 0.8669 (pt) cc_final: 0.8449 (pt) REVERT: 8 181 ASN cc_start: 0.5457 (p0) cc_final: 0.4948 (p0) REVERT: 9 72 MET cc_start: 0.8296 (ptm) cc_final: 0.7608 (ppp) REVERT: 9 210 GLU cc_start: 0.8946 (tt0) cc_final: 0.8555 (tm-30) REVERT: a 58 LYS cc_start: 0.8932 (mmpt) cc_final: 0.8673 (mmtm) REVERT: a 72 MET cc_start: 0.8435 (ptm) cc_final: 0.7790 (ppp) REVERT: a 210 GLU cc_start: 0.9025 (tt0) cc_final: 0.8591 (tm-30) REVERT: b 58 LYS cc_start: 0.9016 (mmpt) cc_final: 0.8781 (mmtt) REVERT: b 72 MET cc_start: 0.8339 (ptm) cc_final: 0.7915 (ppp) REVERT: c 58 LYS cc_start: 0.8997 (mmpt) cc_final: 0.8722 (mmtt) REVERT: c 72 MET cc_start: 0.8370 (ptm) cc_final: 0.7859 (ppp) REVERT: c 181 ASN cc_start: 0.7190 (p0) cc_final: 0.4614 (p0) REVERT: c 210 GLU cc_start: 0.9039 (tt0) cc_final: 0.8778 (tm-30) REVERT: d 72 MET cc_start: 0.8223 (ppp) cc_final: 0.7992 (ppp) REVERT: d 187 LEU cc_start: 0.8021 (tp) cc_final: 0.7763 (pt) REVERT: f 72 MET cc_start: 0.8213 (ptm) cc_final: 0.7792 (ppp) REVERT: f 206 ILE cc_start: 0.8645 (pt) cc_final: 0.8434 (pt) REVERT: g 181 ASN cc_start: 0.5431 (p0) cc_final: 0.4906 (p0) REVERT: h 187 LEU cc_start: 0.7805 (tp) cc_final: 0.7464 (pt) REVERT: h 206 ILE cc_start: 0.9129 (pt) cc_final: 0.8906 (pt) REVERT: i 213 ILE cc_start: 0.9156 (tt) cc_final: 0.8953 (pt) REVERT: j 181 ASN cc_start: 0.4588 (p0) cc_final: 0.4129 (p0) REVERT: k 63 LYS cc_start: 0.7357 (tptp) cc_final: 0.7122 (tppt) REVERT: k 181 ASN cc_start: 0.6649 (p0) cc_final: 0.4752 (p0) REVERT: k 206 ILE cc_start: 0.8354 (pt) cc_final: 0.8034 (pt) REVERT: k 207 TYR cc_start: 0.8792 (m-10) cc_final: 0.8425 (m-10) REVERT: l 113 GLN cc_start: 0.7774 (OUTLIER) cc_final: 0.7316 (tp40) REVERT: l 217 MET cc_start: 0.8616 (ppp) cc_final: 0.7872 (tpp) REVERT: m 55 TYR cc_start: 0.4944 (m-10) cc_final: 0.4232 (m-80) REVERT: m 187 LEU cc_start: 0.8262 (tp) cc_final: 0.7840 (pt) REVERT: n 58 LYS cc_start: 0.9147 (mmpt) cc_final: 0.8772 (mmtm) REVERT: n 131 THR cc_start: 0.7543 (p) cc_final: 0.7338 (t) REVERT: n 181 ASN cc_start: 0.5059 (p0) cc_final: 0.4848 (p0) REVERT: o 72 MET cc_start: 0.8135 (ptm) cc_final: 0.7894 (ppp) REVERT: s 55 TYR cc_start: 0.4414 (m-10) cc_final: 0.3733 (m-80) REVERT: s 58 LYS cc_start: 0.8862 (mmpt) cc_final: 0.8652 (mmtm) REVERT: s 181 ASN cc_start: 0.3990 (p0) cc_final: 0.3390 (p0) REVERT: s 187 LEU cc_start: 0.8091 (tp) cc_final: 0.7750 (pt) REVERT: t 187 LEU cc_start: 0.7873 (tp) cc_final: 0.7561 (pt) REVERT: w 53 PHE cc_start: 0.7150 (t80) cc_final: 0.6775 (t80) REVERT: w 113 GLN cc_start: 0.8402 (OUTLIER) cc_final: 0.7784 (tm-30) REVERT: x 58 LYS cc_start: 0.9059 (mmpt) cc_final: 0.8800 (mmtt) REVERT: x 72 MET cc_start: 0.8461 (ptm) cc_final: 0.8103 (ppp) REVERT: y 58 LYS cc_start: 0.8809 (mmpt) cc_final: 0.8512 (mmtt) REVERT: y 72 MET cc_start: 0.8191 (ptm) cc_final: 0.7693 (ppp) REVERT: y 183 LEU cc_start: 0.9067 (mm) cc_final: 0.8709 (tp) REVERT: y 206 ILE cc_start: 0.9312 (pt) cc_final: 0.9087 (pt) outliers start: 68 outliers final: 4 residues processed: 1323 average time/residue: 0.9129 time to fit residues: 1989.0229 Evaluate side-chains 755 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 744 time to evaluate : 8.536 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 545 optimal weight: 9.9990 chunk 304 optimal weight: 20.0000 chunk 816 optimal weight: 30.0000 chunk 667 optimal weight: 9.9990 chunk 270 optimal weight: 50.0000 chunk 982 optimal weight: 0.6980 chunk 1061 optimal weight: 6.9990 chunk 875 optimal weight: 10.0000 chunk 974 optimal weight: 5.9990 chunk 334 optimal weight: 8.9990 chunk 788 optimal weight: 40.0000 overall best weight: 6.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 152 GLN A 204 ASN B 152 GLN B 204 ASN C 152 GLN C 157 HIS C 204 ASN D 113 GLN D 152 GLN D 204 ASN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 204 ASN F 113 GLN F 152 GLN ** F 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 204 ASN F 209 GLN G 113 GLN G 152 GLN G 157 HIS G 204 ASN H 87 ASN H 152 GLN H 204 ASN I 87 ASN I 152 GLN I 157 HIS ** I 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 204 ASN J 143 ASN J 152 GLN J 192 ASN J 204 ASN K 157 HIS K 204 ASN L 87 ASN L 143 ASN L 152 GLN L 157 HIS L 204 ASN ** L 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 113 GLN M 152 GLN ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 204 ASN N 152 GLN N 157 HIS N 192 ASN N 204 ASN O 87 ASN O 152 GLN ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 204 ASN P 113 GLN P 152 GLN P 204 ASN Q 152 GLN Q 204 ASN R 152 GLN R 157 HIS ** R 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 204 ASN S 87 ASN S 113 GLN S 143 ASN S 152 GLN S 204 ASN T 152 GLN T 157 HIS ** T 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 204 ASN ** T 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 113 GLN U 152 GLN ** U 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 204 ASN V 87 ASN V 152 GLN V 157 HIS V 204 ASN W 87 ASN W 152 GLN W 204 ASN X 87 ASN X 113 GLN X 152 GLN X 204 ASN Y 87 ASN Y 143 ASN Y 152 GLN Y 192 ASN Y 204 ASN ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 152 GLN 1 204 ASN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 192 ASN 2 204 ASN 3 113 GLN 3 152 GLN 3 204 ASN 4 152 GLN ** 4 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 204 ASN 5 152 GLN 5 157 HIS 5 204 ASN 6 152 GLN 6 204 ASN 7 87 ASN 7 113 GLN 7 152 GLN 7 204 ASN 8 87 ASN 8 113 GLN 8 152 GLN 8 157 HIS ** 8 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 204 ASN 9 181 ASN 9 204 ASN a 152 GLN a 181 ASN a 192 ASN a 204 ASN b 152 GLN b 181 ASN b 204 ASN b 209 GLN c 87 ASN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 192 ASN c 204 ASN d 152 GLN d 204 ASN e 87 ASN e 152 GLN e 204 ASN f 113 GLN f 152 GLN f 204 ASN g 113 GLN g 152 GLN g 157 HIS ** g 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 87 ASN h 152 GLN i 143 ASN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 204 ASN j 87 ASN j 113 GLN j 143 ASN j 152 GLN j 157 HIS j 192 ASN j 204 ASN k 87 ASN k 204 ASN ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 192 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 204 ASN m 113 GLN m 152 GLN m 204 ASN m 209 GLN n 152 GLN n 157 HIS ** n 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 204 ASN o 113 GLN o 152 GLN o 204 ASN p 113 GLN p 143 ASN p 152 GLN p 157 HIS p 204 ASN q 113 GLN q 143 ASN q 152 GLN q 157 HIS q 204 ASN r 113 GLN r 152 GLN r 157 HIS r 204 ASN s 87 ASN s 113 GLN s 152 GLN s 204 ASN s 209 GLN t 152 GLN t 157 HIS t 204 ASN u 152 GLN u 204 ASN v 113 GLN v 152 GLN v 157 HIS v 204 ASN w 152 GLN w 157 HIS ** w 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 204 ASN x 152 GLN x 204 ASN y 152 GLN y 181 ASN y 204 ASN Total number of N/Q/H flips: 189 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6869 moved from start: 0.8166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 91860 Z= 0.268 Angle : 0.635 12.771 125160 Z= 0.328 Chirality : 0.043 0.293 13140 Planarity : 0.005 0.081 16320 Dihedral : 4.129 16.834 12300 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 13.86 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.11 % Favored : 92.88 % Rotamer: Outliers : 0.17 % Allowed : 4.01 % Favored : 95.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.85 (0.07), residues: 10740 helix: -3.65 (0.11), residues: 360 sheet: -4.17 (0.06), residues: 3300 loop : -1.65 (0.07), residues: 7080 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP V 106 HIS 0.008 0.002 HIS B 195 PHE 0.018 0.002 PHE p 79 TYR 0.028 0.002 TYR 4 173 ARG 0.013 0.001 ARG G 222 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 987 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 970 time to evaluate : 7.803 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 53 PHE cc_start: 0.7576 (t80) cc_final: 0.7010 (t80) REVERT: D 206 ILE cc_start: 0.8803 (pt) cc_final: 0.8555 (pt) REVERT: F 213 ILE cc_start: 0.9080 (tt) cc_final: 0.7976 (tt) REVERT: H 206 ILE cc_start: 0.8857 (pt) cc_final: 0.8269 (pt) REVERT: I 106 TRP cc_start: 0.8690 (m100) cc_final: 0.8405 (m100) REVERT: I 187 LEU cc_start: 0.8258 (tp) cc_final: 0.8027 (pt) REVERT: J 106 TRP cc_start: 0.9027 (m100) cc_final: 0.8242 (m100) REVERT: K 72 MET cc_start: 0.8271 (ppp) cc_final: 0.7648 (ppp) REVERT: K 206 ILE cc_start: 0.8149 (pt) cc_final: 0.7827 (pt) REVERT: N 206 ILE cc_start: 0.8764 (pt) cc_final: 0.8546 (pt) REVERT: P 187 LEU cc_start: 0.8622 (tp) cc_final: 0.8244 (pt) REVERT: Q 53 PHE cc_start: 0.6510 (t80) cc_final: 0.6082 (t80) REVERT: Q 187 LEU cc_start: 0.8479 (tp) cc_final: 0.8176 (pt) REVERT: S 206 ILE cc_start: 0.8749 (pt) cc_final: 0.8486 (pt) REVERT: U 206 ILE cc_start: 0.8874 (pt) cc_final: 0.8617 (pt) REVERT: X 106 TRP cc_start: 0.8690 (m100) cc_final: 0.8434 (m100) REVERT: X 187 LEU cc_start: 0.8593 (tp) cc_final: 0.8148 (pt) REVERT: Z 71 MET cc_start: 0.8137 (mpp) cc_final: 0.7704 (tpt) REVERT: Z 187 LEU cc_start: 0.8626 (tp) cc_final: 0.8130 (pt) REVERT: Z 217 MET cc_start: 0.8265 (ppp) cc_final: 0.7920 (tpp) REVERT: 2 58 LYS cc_start: 0.9137 (mmpt) cc_final: 0.8885 (mmtm) REVERT: 2 71 MET cc_start: 0.8680 (mpp) cc_final: 0.8463 (mpp) REVERT: 2 72 MET cc_start: 0.8109 (ptm) cc_final: 0.7814 (ptm) REVERT: 2 227 LYS cc_start: 0.8715 (mtmt) cc_final: 0.8464 (mmtm) REVERT: 3 72 MET cc_start: 0.8018 (ptm) cc_final: 0.7730 (tmm) REVERT: 4 72 MET cc_start: 0.7804 (ptm) cc_final: 0.7279 (tmm) REVERT: 5 58 LYS cc_start: 0.9054 (mmpt) cc_final: 0.8833 (mmtm) REVERT: 5 71 MET cc_start: 0.7853 (mpp) cc_final: 0.7177 (tpt) REVERT: 5 131 THR cc_start: 0.7462 (p) cc_final: 0.7250 (t) REVERT: 5 187 LEU cc_start: 0.8449 (tp) cc_final: 0.8129 (pt) REVERT: 6 206 ILE cc_start: 0.9338 (pt) cc_final: 0.9104 (pt) REVERT: 7 63 LYS cc_start: 0.7488 (tptp) cc_final: 0.7222 (tppt) REVERT: 7 206 ILE cc_start: 0.8962 (pt) cc_final: 0.8677 (pt) REVERT: 7 207 TYR cc_start: 0.7880 (m-80) cc_final: 0.7656 (m-80) REVERT: 9 71 MET cc_start: 0.8632 (mpp) cc_final: 0.8402 (mpp) REVERT: 9 207 TYR cc_start: 0.8379 (m-80) cc_final: 0.7666 (m-80) REVERT: a 58 LYS cc_start: 0.9066 (mmpt) cc_final: 0.8852 (mmtm) REVERT: b 72 MET cc_start: 0.7741 (ptm) cc_final: 0.7012 (ptm) REVERT: b 106 TRP cc_start: 0.8845 (m100) cc_final: 0.8219 (m100) REVERT: c 58 LYS cc_start: 0.9063 (mmpt) cc_final: 0.8814 (mmtm) REVERT: c 181 ASN cc_start: 0.4928 (p0) cc_final: 0.4620 (p0) REVERT: d 187 LEU cc_start: 0.8587 (tp) cc_final: 0.8111 (pt) REVERT: f 71 MET cc_start: 0.7677 (mpp) cc_final: 0.7404 (mmt) REVERT: f 72 MET cc_start: 0.8415 (ptm) cc_final: 0.8187 (ppp) REVERT: f 144 TYR cc_start: 0.6233 (t80) cc_final: 0.5995 (t80) REVERT: g 106 TRP cc_start: 0.9042 (m100) cc_final: 0.8746 (m100) REVERT: h 53 PHE cc_start: 0.6696 (t80) cc_final: 0.6099 (t80) REVERT: h 187 LEU cc_start: 0.8645 (tp) cc_final: 0.8286 (pt) REVERT: h 227 LYS cc_start: 0.8370 (mtmt) cc_final: 0.7618 (mmtm) REVERT: i 55 TYR cc_start: 0.5748 (m-80) cc_final: 0.5215 (m-80) REVERT: i 213 ILE cc_start: 0.9045 (tt) cc_final: 0.7526 (tt) REVERT: j 181 ASN cc_start: 0.4857 (p0) cc_final: 0.4029 (p0) REVERT: k 63 LYS cc_start: 0.7738 (tptp) cc_final: 0.7527 (tppt) REVERT: k 206 ILE cc_start: 0.8123 (pt) cc_final: 0.7779 (pt) REVERT: k 207 TYR cc_start: 0.8892 (m-10) cc_final: 0.8688 (m-80) REVERT: l 217 MET cc_start: 0.8147 (ppp) cc_final: 0.7413 (tpp) REVERT: n 71 MET cc_start: 0.8389 (mpp) cc_final: 0.8071 (mpp) REVERT: p 106 TRP cc_start: 0.8730 (m100) cc_final: 0.8526 (m100) REVERT: p 206 ILE cc_start: 0.8438 (pt) cc_final: 0.8129 (pt) REVERT: r 113 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.7144 (tp40) REVERT: s 113 GLN cc_start: 0.8099 (OUTLIER) cc_final: 0.7842 (tp40) REVERT: s 181 ASN cc_start: 0.3878 (p0) cc_final: 0.3537 (p0) REVERT: s 187 LEU cc_start: 0.8649 (tp) cc_final: 0.8182 (pt) REVERT: t 187 LEU cc_start: 0.8043 (tp) cc_final: 0.7602 (pt) REVERT: u 106 TRP cc_start: 0.8977 (m100) cc_final: 0.8345 (m100) REVERT: w 53 PHE cc_start: 0.7630 (t80) cc_final: 0.7174 (t80) outliers start: 17 outliers final: 2 residues processed: 982 average time/residue: 0.9614 time to fit residues: 1532.5965 Evaluate side-chains 703 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 699 time to evaluate : 7.916 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 970 optimal weight: 20.0000 chunk 738 optimal weight: 9.9990 chunk 509 optimal weight: 0.9990 chunk 108 optimal weight: 30.0000 chunk 468 optimal weight: 30.0000 chunk 659 optimal weight: 30.0000 chunk 986 optimal weight: 30.0000 chunk 1043 optimal weight: 8.9990 chunk 515 optimal weight: 20.0000 chunk 934 optimal weight: 7.9990 chunk 281 optimal weight: 30.0000 overall best weight: 9.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 209 GLN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 GLN ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 113 GLN ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 157 HIS D 209 GLN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 157 HIS E 181 ASN F 87 ASN F 113 GLN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 157 HIS G 87 ASN G 113 GLN G 181 ASN G 209 GLN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 209 GLN ** I 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 181 ASN K 87 ASN ** L 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 113 GLN ** L 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 209 GLN L 220 GLN ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 209 GLN N 175 GLN ** N 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 209 GLN ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 87 ASN P 113 GLN ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 157 HIS P 181 ASN P 209 GLN ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 87 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 209 GLN S 113 GLN S 143 ASN ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 209 GLN ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 175 GLN T 209 GLN U 113 GLN ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 209 GLN ** V 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 157 HIS W 209 GLN ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 157 HIS Z 87 ASN ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 157 HIS ** Z 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 87 ASN ** 2 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 113 GLN ** 3 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 157 HIS ** 4 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 113 GLN ** 5 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 181 ASN ** 7 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 209 GLN 8 113 GLN 8 209 GLN 9 87 ASN ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 181 ASN ** a 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 181 ASN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 157 HIS ** d 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 157 HIS ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 181 ASN e 209 GLN ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 157 HIS f 209 GLN g 209 GLN ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 157 HIS ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 157 HIS i 181 ASN ** j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 209 GLN k 143 ASN ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 157 HIS ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 157 HIS ** n 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 209 GLN ** n 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 GLN p 87 ASN p 113 GLN p 143 ASN ** p 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 209 GLN q 113 GLN q 143 ASN ** q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 209 GLN s 157 HIS t 87 ASN ** t 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 157 HIS v 87 ASN ** v 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 209 GLN ** w 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 175 GLN x 87 ASN ** x 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 181 ASN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7106 moved from start: 1.1474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.069 91860 Z= 0.374 Angle : 0.779 9.616 125160 Z= 0.410 Chirality : 0.046 0.284 13140 Planarity : 0.006 0.121 16320 Dihedral : 5.402 23.084 12300 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 25.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.11 % Favored : 92.89 % Rotamer: Outliers : 0.03 % Allowed : 5.80 % Favored : 94.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.66 (0.08), residues: 10740 helix: -3.40 (0.14), residues: 360 sheet: -3.96 (0.07), residues: 3720 loop : -1.35 (0.08), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP O 184 HIS 0.009 0.002 HIS o 195 PHE 0.033 0.003 PHE X 224 TYR 0.039 0.002 TYR X 55 ARG 0.039 0.001 ARG 9 59 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 912 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 909 time to evaluate : 8.084 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 187 LEU cc_start: 0.7519 (pt) cc_final: 0.6995 (pt) REVERT: C 53 PHE cc_start: 0.8415 (t80) cc_final: 0.7405 (t80) REVERT: C 206 ILE cc_start: 0.9078 (pt) cc_final: 0.8763 (pt) REVERT: D 206 ILE cc_start: 0.9093 (pt) cc_final: 0.8831 (pt) REVERT: F 55 TYR cc_start: 0.5902 (m-80) cc_final: 0.5422 (m-80) REVERT: F 213 ILE cc_start: 0.8734 (tt) cc_final: 0.7624 (tt) REVERT: G 206 ILE cc_start: 0.8642 (pt) cc_final: 0.8363 (pt) REVERT: H 63 LYS cc_start: 0.8044 (tptp) cc_final: 0.7773 (tppt) REVERT: H 72 MET cc_start: 0.7916 (ppp) cc_final: 0.7619 (ppp) REVERT: H 206 ILE cc_start: 0.9190 (pt) cc_final: 0.8664 (pt) REVERT: H 207 TYR cc_start: 0.8778 (m-10) cc_final: 0.8507 (m-10) REVERT: I 72 MET cc_start: 0.7684 (ppp) cc_final: 0.7141 (ppp) REVERT: I 217 MET cc_start: 0.7759 (ppp) cc_final: 0.7131 (tmm) REVERT: K 207 TYR cc_start: 0.9222 (m-80) cc_final: 0.8800 (m-10) REVERT: L 206 ILE cc_start: 0.8715 (pt) cc_final: 0.8195 (pt) REVERT: M 206 ILE cc_start: 0.9142 (pt) cc_final: 0.8823 (pt) REVERT: M 207 TYR cc_start: 0.8693 (m-80) cc_final: 0.8363 (m-80) REVERT: N 206 ILE cc_start: 0.8574 (pt) cc_final: 0.7952 (pt) REVERT: P 217 MET cc_start: 0.7667 (ppp) cc_final: 0.7287 (tmm) REVERT: Q 55 TYR cc_start: 0.6039 (m-80) cc_final: 0.5767 (m-80) REVERT: Q 206 ILE cc_start: 0.9202 (pt) cc_final: 0.8879 (pt) REVERT: Q 207 TYR cc_start: 0.8962 (m-80) cc_final: 0.8619 (m-80) REVERT: Q 217 MET cc_start: 0.7752 (ppp) cc_final: 0.7320 (tmm) REVERT: R 106 TRP cc_start: 0.9051 (m100) cc_final: 0.8202 (m100) REVERT: R 207 TYR cc_start: 0.9161 (m-80) cc_final: 0.8172 (m-80) REVERT: S 206 ILE cc_start: 0.9152 (pt) cc_final: 0.8878 (pt) REVERT: T 206 ILE cc_start: 0.8842 (pt) cc_final: 0.8422 (pt) REVERT: U 63 LYS cc_start: 0.8022 (tptp) cc_final: 0.7765 (tppt) REVERT: U 206 ILE cc_start: 0.9181 (pt) cc_final: 0.8579 (pt) REVERT: U 207 TYR cc_start: 0.8734 (m-10) cc_final: 0.8352 (m-10) REVERT: V 206 ILE cc_start: 0.9168 (pt) cc_final: 0.8753 (pt) REVERT: X 217 MET cc_start: 0.7692 (ppp) cc_final: 0.7110 (tmm) REVERT: Z 53 PHE cc_start: 0.8327 (t80) cc_final: 0.8093 (t80) REVERT: 1 187 LEU cc_start: 0.8637 (tp) cc_final: 0.8333 (pt) REVERT: 1 206 ILE cc_start: 0.9293 (pt) cc_final: 0.8953 (pt) REVERT: 2 72 MET cc_start: 0.7796 (ptm) cc_final: 0.7314 (tmm) REVERT: 2 206 ILE cc_start: 0.9244 (pt) cc_final: 0.8455 (pt) REVERT: 2 207 TYR cc_start: 0.8811 (m-10) cc_final: 0.8245 (m-10) REVERT: 5 113 GLN cc_start: 0.7262 (OUTLIER) cc_final: 0.6825 (tp40) REVERT: 5 187 LEU cc_start: 0.8060 (tp) cc_final: 0.7688 (pt) REVERT: 5 206 ILE cc_start: 0.9419 (pt) cc_final: 0.8828 (pt) REVERT: 5 217 MET cc_start: 0.7631 (ppp) cc_final: 0.7035 (tmm) REVERT: 7 63 LYS cc_start: 0.7865 (tptp) cc_final: 0.7577 (tppt) REVERT: 7 206 ILE cc_start: 0.9219 (pt) cc_final: 0.8764 (pt) REVERT: 7 207 TYR cc_start: 0.8745 (m-80) cc_final: 0.8133 (m-80) REVERT: 8 206 ILE cc_start: 0.8708 (pt) cc_final: 0.8067 (pt) REVERT: 9 72 MET cc_start: 0.9002 (ppp) cc_final: 0.8797 (ppp) REVERT: a 206 ILE cc_start: 0.9239 (pt) cc_final: 0.8499 (pt) REVERT: a 207 TYR cc_start: 0.8844 (m-10) cc_final: 0.8164 (m-10) REVERT: b 207 TYR cc_start: 0.9024 (m-10) cc_final: 0.8387 (m-10) REVERT: c 206 ILE cc_start: 0.9310 (pt) cc_final: 0.8972 (pt) REVERT: d 161 PHE cc_start: 0.7345 (t80) cc_final: 0.6830 (t80) REVERT: d 187 LEU cc_start: 0.7901 (tp) cc_final: 0.7465 (pt) REVERT: d 217 MET cc_start: 0.7645 (ppp) cc_final: 0.7082 (tmm) REVERT: e 217 MET cc_start: 0.7445 (ppp) cc_final: 0.7107 (tpp) REVERT: f 207 TYR cc_start: 0.8583 (m-80) cc_final: 0.8279 (m-80) REVERT: g 206 ILE cc_start: 0.8973 (pt) cc_final: 0.8543 (pt) REVERT: h 55 TYR cc_start: 0.6088 (m-80) cc_final: 0.5649 (m-80) REVERT: h 227 LYS cc_start: 0.8639 (mtmt) cc_final: 0.8267 (mmtm) REVERT: i 53 PHE cc_start: 0.8206 (t80) cc_final: 0.7453 (t80) REVERT: i 55 TYR cc_start: 0.6700 (m-80) cc_final: 0.5851 (m-80) REVERT: i 106 TRP cc_start: 0.8954 (m100) cc_final: 0.8254 (m100) REVERT: i 213 ILE cc_start: 0.8436 (tt) cc_final: 0.7321 (tt) REVERT: j 206 ILE cc_start: 0.9177 (pt) cc_final: 0.8814 (pt) REVERT: k 71 MET cc_start: 0.8391 (mmm) cc_final: 0.8006 (tpt) REVERT: k 207 TYR cc_start: 0.8925 (m-10) cc_final: 0.8679 (m-10) REVERT: n 206 ILE cc_start: 0.8705 (pt) cc_final: 0.8069 (pt) REVERT: o 217 MET cc_start: 0.8218 (ppp) cc_final: 0.8014 (tmm) REVERT: p 206 ILE cc_start: 0.8490 (pt) cc_final: 0.7853 (pt) REVERT: q 72 MET cc_start: 0.7634 (ppp) cc_final: 0.7341 (ppp) REVERT: s 207 TYR cc_start: 0.9056 (m-80) cc_final: 0.8802 (m-80) REVERT: t 187 LEU cc_start: 0.8240 (tp) cc_final: 0.7911 (pt) REVERT: t 217 MET cc_start: 0.7798 (ppp) cc_final: 0.7542 (tmm) REVERT: u 207 TYR cc_start: 0.9240 (m-80) cc_final: 0.8935 (m-80) REVERT: v 53 PHE cc_start: 0.8090 (t80) cc_final: 0.7517 (t80) REVERT: v 55 TYR cc_start: 0.6307 (m-80) cc_final: 0.5621 (m-80) REVERT: v 72 MET cc_start: 0.7861 (ppp) cc_final: 0.7582 (ppp) REVERT: w 53 PHE cc_start: 0.8077 (t80) cc_final: 0.7664 (t80) REVERT: w 55 TYR cc_start: 0.6058 (m-80) cc_final: 0.5029 (m-80) REVERT: y 206 ILE cc_start: 0.9387 (pt) cc_final: 0.9037 (pt) REVERT: y 207 TYR cc_start: 0.8978 (m-10) cc_final: 0.8252 (m-10) outliers start: 3 outliers final: 0 residues processed: 912 average time/residue: 0.9635 time to fit residues: 1421.1089 Evaluate side-chains 568 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 567 time to evaluate : 7.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 869 optimal weight: 8.9990 chunk 592 optimal weight: 10.0000 chunk 15 optimal weight: 40.0000 chunk 777 optimal weight: 0.4980 chunk 430 optimal weight: 20.0000 chunk 890 optimal weight: 0.0980 chunk 721 optimal weight: 9.9990 chunk 1 optimal weight: 7.9990 chunk 533 optimal weight: 9.9990 chunk 937 optimal weight: 4.9990 chunk 263 optimal weight: 5.9990 overall best weight: 3.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 113 GLN ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 209 GLN D 113 GLN ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 209 GLN ** G 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 87 ASN I 113 GLN ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 209 GLN J 181 ASN J 209 GLN K 87 ASN L 113 GLN L 143 ASN ** L 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 209 GLN N 87 ASN N 113 GLN ** N 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 209 GLN P 87 ASN P 113 GLN P 181 ASN Q 175 GLN Q 209 GLN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 157 HIS T 113 GLN U 157 HIS V 87 ASN ** V 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 87 ASN X 113 GLN X 209 GLN ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 209 GLN ** Y 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 87 ASN ** Z 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 204 ASN ** Z 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 209 GLN ** 2 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 209 GLN ** 3 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 209 GLN ** 4 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 87 ASN ** 5 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 209 GLN ** 6 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 209 GLN 9 87 ASN 9 157 HIS ** 9 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 87 ASN ** d 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 209 GLN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 87 ASN g 113 GLN h 181 ASN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 143 ASN ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 GLN ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 87 ASN m 181 ASN n 87 ASN ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 181 ASN o 157 HIS p 209 GLN q 87 ASN ** r 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 209 GLN ** s 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 209 GLN ** u 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 209 GLN w 181 ASN ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 209 GLN y 181 ASN ** y 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7046 moved from start: 1.1640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 91860 Z= 0.187 Angle : 0.610 7.064 125160 Z= 0.308 Chirality : 0.043 0.211 13140 Planarity : 0.004 0.043 16320 Dihedral : 4.751 20.298 12300 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 17.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 0.03 % Allowed : 2.96 % Favored : 97.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.99 (0.08), residues: 10740 helix: -3.50 (0.13), residues: 360 sheet: -3.47 (0.08), residues: 2820 loop : -1.31 (0.07), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP K 184 HIS 0.003 0.001 HIS D 195 PHE 0.014 0.002 PHE C 93 TYR 0.035 0.001 TYR 3 95 ARG 0.010 0.000 ARG k 59 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 745 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 742 time to evaluate : 8.036 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 63 LYS cc_start: 0.8501 (tptp) cc_final: 0.8124 (tppt) REVERT: B 113 GLN cc_start: 0.8692 (OUTLIER) cc_final: 0.8230 (tp40) REVERT: B 187 LEU cc_start: 0.7465 (pt) cc_final: 0.7156 (pt) REVERT: B 206 ILE cc_start: 0.9257 (pt) cc_final: 0.9027 (pt) REVERT: B 207 TYR cc_start: 0.8830 (m-80) cc_final: 0.8550 (m-10) REVERT: C 53 PHE cc_start: 0.8323 (t80) cc_final: 0.7556 (t80) REVERT: C 55 TYR cc_start: 0.6393 (m-80) cc_final: 0.5555 (m-80) REVERT: C 58 LYS cc_start: 0.9259 (mmmt) cc_final: 0.8869 (mmtm) REVERT: C 206 ILE cc_start: 0.9025 (pt) cc_final: 0.8610 (pt) REVERT: D 206 ILE cc_start: 0.9251 (pt) cc_final: 0.8937 (pt) REVERT: F 55 TYR cc_start: 0.5031 (m-80) cc_final: 0.4690 (m-80) REVERT: F 213 ILE cc_start: 0.8854 (tt) cc_final: 0.7680 (tt) REVERT: G 187 LEU cc_start: 0.7399 (pt) cc_final: 0.7162 (pt) REVERT: G 206 ILE cc_start: 0.8618 (pt) cc_final: 0.8096 (pt) REVERT: H 58 LYS cc_start: 0.9283 (mmpt) cc_final: 0.9049 (tptt) REVERT: H 71 MET cc_start: 0.8328 (mmp) cc_final: 0.8094 (tpt) REVERT: H 206 ILE cc_start: 0.9201 (pt) cc_final: 0.8899 (pt) REVERT: I 58 LYS cc_start: 0.9285 (mmmt) cc_final: 0.8961 (mppt) REVERT: I 71 MET cc_start: 0.8736 (mpp) cc_final: 0.8488 (mpp) REVERT: I 72 MET cc_start: 0.7897 (ppp) cc_final: 0.7595 (ppp) REVERT: I 113 GLN cc_start: 0.8132 (OUTLIER) cc_final: 0.6065 (tp40) REVERT: I 187 LEU cc_start: 0.7617 (pt) cc_final: 0.7405 (pt) REVERT: K 207 TYR cc_start: 0.9294 (m-80) cc_final: 0.8835 (m-10) REVERT: L 58 LYS cc_start: 0.9370 (mppt) cc_final: 0.9143 (mmmt) REVERT: L 206 ILE cc_start: 0.8785 (pt) cc_final: 0.8343 (pt) REVERT: N 187 LEU cc_start: 0.7000 (pt) cc_final: 0.6782 (pt) REVERT: N 206 ILE cc_start: 0.8726 (pt) cc_final: 0.8282 (pt) REVERT: O 106 TRP cc_start: 0.9011 (m100) cc_final: 0.7969 (m100) REVERT: O 187 LEU cc_start: 0.7438 (pt) cc_final: 0.7208 (pt) REVERT: P 58 LYS cc_start: 0.9195 (mmmt) cc_final: 0.8978 (mmtt) REVERT: P 72 MET cc_start: 0.7797 (ppp) cc_final: 0.7121 (ppp) REVERT: Q 55 TYR cc_start: 0.5684 (m-80) cc_final: 0.5302 (m-80) REVERT: Q 217 MET cc_start: 0.7840 (ppp) cc_final: 0.7553 (tmm) REVERT: R 106 TRP cc_start: 0.8915 (m100) cc_final: 0.8078 (m100) REVERT: R 187 LEU cc_start: 0.7663 (pt) cc_final: 0.7439 (pt) REVERT: R 207 TYR cc_start: 0.8741 (m-80) cc_final: 0.8484 (m-80) REVERT: S 206 ILE cc_start: 0.9150 (pt) cc_final: 0.8909 (pt) REVERT: T 58 LYS cc_start: 0.9453 (mppt) cc_final: 0.9200 (mmtm) REVERT: T 206 ILE cc_start: 0.8921 (pt) cc_final: 0.8439 (pt) REVERT: U 206 ILE cc_start: 0.9193 (pt) cc_final: 0.8916 (pt) REVERT: V 58 LYS cc_start: 0.9510 (mppt) cc_final: 0.9276 (mmtm) REVERT: V 206 ILE cc_start: 0.9081 (pt) cc_final: 0.8634 (pt) REVERT: X 55 TYR cc_start: 0.5395 (m-80) cc_final: 0.5188 (m-80) REVERT: X 72 MET cc_start: 0.8349 (ppp) cc_final: 0.8111 (ppp) REVERT: X 113 GLN cc_start: 0.7084 (OUTLIER) cc_final: 0.6668 (tp40) REVERT: Y 187 LEU cc_start: 0.8021 (pt) cc_final: 0.7814 (pt) REVERT: Z 53 PHE cc_start: 0.8437 (t80) cc_final: 0.8073 (t80) REVERT: Z 58 LYS cc_start: 0.9043 (mmmt) cc_final: 0.8703 (tptp) REVERT: 1 106 TRP cc_start: 0.8974 (m100) cc_final: 0.8015 (m100) REVERT: 3 206 ILE cc_start: 0.9246 (pt) cc_final: 0.8999 (pt) REVERT: 3 207 TYR cc_start: 0.8760 (m-80) cc_final: 0.8438 (m-10) REVERT: 4 207 TYR cc_start: 0.8806 (m-80) cc_final: 0.8133 (m-80) REVERT: 5 72 MET cc_start: 0.8380 (ppp) cc_final: 0.7795 (ppp) REVERT: 5 187 LEU cc_start: 0.8578 (tp) cc_final: 0.8292 (pt) REVERT: 7 173 TYR cc_start: 0.6270 (m-10) cc_final: 0.6045 (m-10) REVERT: 7 206 ILE cc_start: 0.9237 (pt) cc_final: 0.9023 (pt) REVERT: 8 58 LYS cc_start: 0.9409 (mppt) cc_final: 0.9196 (mmtm) REVERT: 8 206 ILE cc_start: 0.8879 (pt) cc_final: 0.8312 (pt) REVERT: a 206 ILE cc_start: 0.9267 (pt) cc_final: 0.9000 (pt) REVERT: c 206 ILE cc_start: 0.9157 (pt) cc_final: 0.8084 (pt) REVERT: c 207 TYR cc_start: 0.8591 (m-80) cc_final: 0.8171 (m-80) REVERT: d 55 TYR cc_start: 0.5851 (m-80) cc_final: 0.5485 (m-80) REVERT: e 183 LEU cc_start: 0.8491 (mm) cc_final: 0.8140 (tp) REVERT: e 187 LEU cc_start: 0.7180 (pt) cc_final: 0.6973 (pt) REVERT: g 206 ILE cc_start: 0.8861 (pt) cc_final: 0.8351 (pt) REVERT: h 53 PHE cc_start: 0.7352 (t80) cc_final: 0.7076 (t80) REVERT: i 53 PHE cc_start: 0.8096 (t80) cc_final: 0.7511 (t80) REVERT: j 58 LYS cc_start: 0.9458 (mppt) cc_final: 0.9230 (mmtm) REVERT: j 61 THR cc_start: 0.7846 (p) cc_final: 0.7567 (p) REVERT: l 187 LEU cc_start: 0.7648 (pt) cc_final: 0.7423 (pt) REVERT: m 72 MET cc_start: 0.8014 (ppp) cc_final: 0.7538 (ppp) REVERT: n 58 LYS cc_start: 0.9435 (mppt) cc_final: 0.9222 (mmtm) REVERT: n 206 ILE cc_start: 0.8750 (pt) cc_final: 0.8244 (pt) REVERT: o 72 MET cc_start: 0.7570 (ppp) cc_final: 0.7354 (ppp) REVERT: p 61 THR cc_start: 0.7894 (p) cc_final: 0.7681 (p) REVERT: p 106 TRP cc_start: 0.8884 (m100) cc_final: 0.8670 (m100) REVERT: p 206 ILE cc_start: 0.8430 (pt) cc_final: 0.7853 (pt) REVERT: s 217 MET cc_start: 0.8173 (ppp) cc_final: 0.7934 (tmm) REVERT: t 55 TYR cc_start: 0.5883 (m-80) cc_final: 0.5666 (m-80) REVERT: t 207 TYR cc_start: 0.8619 (m-80) cc_final: 0.8389 (m-10) REVERT: v 53 PHE cc_start: 0.8041 (t80) cc_final: 0.7566 (t80) REVERT: v 55 TYR cc_start: 0.5943 (m-80) cc_final: 0.5409 (m-80) REVERT: w 53 PHE cc_start: 0.8216 (t80) cc_final: 0.7727 (t80) REVERT: w 55 TYR cc_start: 0.6149 (m-80) cc_final: 0.4880 (m-80) REVERT: w 206 ILE cc_start: 0.9071 (pt) cc_final: 0.8646 (pt) REVERT: w 207 TYR cc_start: 0.9143 (m-80) cc_final: 0.8801 (m-80) REVERT: x 63 LYS cc_start: 0.8475 (tptp) cc_final: 0.8093 (tppt) REVERT: x 206 ILE cc_start: 0.9282 (pt) cc_final: 0.8441 (pt) REVERT: x 207 TYR cc_start: 0.8898 (m-80) cc_final: 0.8102 (m-80) REVERT: y 206 ILE cc_start: 0.9402 (pt) cc_final: 0.9066 (pt) outliers start: 3 outliers final: 0 residues processed: 745 average time/residue: 0.9741 time to fit residues: 1177.3472 Evaluate side-chains 521 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 518 time to evaluate : 8.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 351 optimal weight: 0.0970 chunk 940 optimal weight: 20.0000 chunk 206 optimal weight: 20.0000 chunk 612 optimal weight: 30.0000 chunk 257 optimal weight: 20.0000 chunk 1044 optimal weight: 40.0000 chunk 867 optimal weight: 30.0000 chunk 483 optimal weight: 40.0000 chunk 86 optimal weight: 5.9990 chunk 345 optimal weight: 6.9990 chunk 548 optimal weight: 40.0000 overall best weight: 10.6190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 181 ASN ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 ASN C 87 ASN ** C 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 87 ASN ** D 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 220 GLN F 220 GLN ** G 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 87 ASN H 220 GLN ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 220 GLN ** K 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 113 GLN ** L 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 87 ASN ** M 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 220 GLN N 87 ASN N 113 GLN N 181 ASN ** N 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 220 GLN P 87 ASN P 113 GLN P 181 ASN ** P 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 220 GLN R 220 GLN S 220 GLN ** U 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 220 GLN ** V 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 220 GLN X 181 ASN ** X 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 220 GLN Z 220 GLN 1 87 ASN 2 87 ASN 2 157 HIS 2 175 GLN 3 87 ASN 3 181 ASN 3 220 GLN ** 3 225 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 175 GLN ** 4 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 87 ASN 6 220 GLN 7 220 GLN 8 87 ASN ** 9 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 181 ASN ** b 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 87 ASN ** c 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 GLN d 113 GLN ** d 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 209 GLN ** i 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 113 GLN ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 GLN l 220 GLN ** m 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 181 ASN ** n 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 87 ASN o 175 GLN o 220 GLN ** p 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 87 ASN q 220 GLN ** r 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 220 GLN ** s 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 220 GLN ** u 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 175 GLN v 220 GLN w 87 ASN w 209 GLN ** w 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7128 moved from start: 1.3382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.074 91860 Z= 0.377 Angle : 0.747 13.290 125160 Z= 0.389 Chirality : 0.046 0.253 13140 Planarity : 0.006 0.057 16320 Dihedral : 5.512 23.110 12300 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 25.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.72 % Favored : 91.28 % Rotamer: Outliers : 0.05 % Allowed : 3.60 % Favored : 96.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.04 (0.08), residues: 10740 helix: -4.52 (0.10), residues: 360 sheet: -3.36 (0.09), residues: 2820 loop : -1.35 (0.07), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP d 184 HIS 0.011 0.002 HIS W 148 PHE 0.028 0.003 PHE 3 224 TYR 0.030 0.002 TYR 5 55 ARG 0.012 0.001 ARG T 51 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 659 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 654 time to evaluate : 8.012 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 207 TYR cc_start: 0.9164 (m-10) cc_final: 0.8870 (m-10) REVERT: A 217 MET cc_start: 0.7781 (ppp) cc_final: 0.7080 (tmm) REVERT: B 217 MET cc_start: 0.7808 (ppp) cc_final: 0.6862 (tmm) REVERT: C 53 PHE cc_start: 0.8648 (t80) cc_final: 0.8009 (t80) REVERT: C 55 TYR cc_start: 0.7036 (m-80) cc_final: 0.5653 (m-80) REVERT: C 206 ILE cc_start: 0.9274 (pt) cc_final: 0.8992 (pt) REVERT: D 55 TYR cc_start: 0.7456 (m-80) cc_final: 0.7061 (m-10) REVERT: D 206 ILE cc_start: 0.9036 (pt) cc_final: 0.8835 (pt) REVERT: F 53 PHE cc_start: 0.7872 (t80) cc_final: 0.7514 (t80) REVERT: F 55 TYR cc_start: 0.6517 (m-80) cc_final: 0.5742 (m-80) REVERT: F 206 ILE cc_start: 0.9464 (pt) cc_final: 0.9220 (pt) REVERT: F 213 ILE cc_start: 0.8823 (tt) cc_final: 0.7568 (tt) REVERT: G 71 MET cc_start: 0.7542 (mpp) cc_final: 0.7259 (mpp) REVERT: G 206 ILE cc_start: 0.9184 (pt) cc_final: 0.8629 (pt) REVERT: H 206 ILE cc_start: 0.9010 (pt) cc_final: 0.8534 (pt) REVERT: I 71 MET cc_start: 0.8765 (mpp) cc_final: 0.8368 (tmm) REVERT: I 72 MET cc_start: 0.7249 (ppp) cc_final: 0.6482 (ppp) REVERT: K 207 TYR cc_start: 0.9369 (m-80) cc_final: 0.8869 (m-80) REVERT: L 206 ILE cc_start: 0.9270 (pt) cc_final: 0.8774 (pt) REVERT: M 207 TYR cc_start: 0.8994 (m-80) cc_final: 0.8720 (m-80) REVERT: N 206 ILE cc_start: 0.9189 (pt) cc_final: 0.8804 (pt) REVERT: N 207 TYR cc_start: 0.9128 (m-10) cc_final: 0.8908 (m-10) REVERT: O 187 LEU cc_start: 0.7652 (pt) cc_final: 0.7439 (pt) REVERT: P 58 LYS cc_start: 0.9365 (mmmt) cc_final: 0.9078 (tptt) REVERT: Q 53 PHE cc_start: 0.8063 (t80) cc_final: 0.7666 (t80) REVERT: Q 55 TYR cc_start: 0.6424 (m-80) cc_final: 0.5178 (m-80) REVERT: S 206 ILE cc_start: 0.8945 (pt) cc_final: 0.8598 (pt) REVERT: T 206 ILE cc_start: 0.9275 (pt) cc_final: 0.8925 (pt) REVERT: T 207 TYR cc_start: 0.9180 (m-10) cc_final: 0.8946 (m-10) REVERT: X 53 PHE cc_start: 0.7606 (t80) cc_final: 0.7341 (t80) REVERT: X 55 TYR cc_start: 0.5779 (m-80) cc_final: 0.5433 (m-80) REVERT: X 72 MET cc_start: 0.6293 (ppp) cc_final: 0.5906 (ppp) REVERT: X 207 TYR cc_start: 0.9096 (m-80) cc_final: 0.8243 (m-80) REVERT: X 217 MET cc_start: 0.7835 (ppp) cc_final: 0.7320 (tmm) REVERT: Z 53 PHE cc_start: 0.8680 (t80) cc_final: 0.8180 (t80) REVERT: Z 58 LYS cc_start: 0.9033 (mmmt) cc_final: 0.8792 (tptp) REVERT: Z 217 MET cc_start: 0.8004 (ppp) cc_final: 0.7641 (tmm) REVERT: 1 206 ILE cc_start: 0.9241 (pt) cc_final: 0.8943 (pt) REVERT: 1 207 TYR cc_start: 0.9150 (m-80) cc_final: 0.8288 (m-80) REVERT: 1 217 MET cc_start: 0.7707 (ppp) cc_final: 0.7480 (tmm) REVERT: 2 63 LYS cc_start: 0.8418 (tptp) cc_final: 0.8125 (tptp) REVERT: 2 187 LEU cc_start: 0.8512 (tp) cc_final: 0.8198 (pt) REVERT: 3 58 LYS cc_start: 0.9179 (mppt) cc_final: 0.8862 (mmtm) REVERT: 3 63 LYS cc_start: 0.8475 (tptp) cc_final: 0.8136 (tptp) REVERT: 3 207 TYR cc_start: 0.9146 (m-80) cc_final: 0.8828 (m-80) REVERT: 3 217 MET cc_start: 0.7726 (ppp) cc_final: 0.7356 (tmm) REVERT: 4 217 MET cc_start: 0.7770 (ppp) cc_final: 0.6801 (tmm) REVERT: 5 55 TYR cc_start: 0.5418 (m-80) cc_final: 0.5206 (m-80) REVERT: 5 72 MET cc_start: 0.6941 (ppp) cc_final: 0.6670 (ppp) REVERT: 5 187 LEU cc_start: 0.8778 (tp) cc_final: 0.8498 (pt) REVERT: 7 217 MET cc_start: 0.8368 (ppp) cc_final: 0.8119 (tmm) REVERT: 8 58 LYS cc_start: 0.9518 (mppt) cc_final: 0.9249 (mppt) REVERT: 9 72 MET cc_start: 0.6961 (ppp) cc_final: 0.6615 (ppp) REVERT: a 58 LYS cc_start: 0.9409 (mmpt) cc_final: 0.9175 (tptt) REVERT: b 217 MET cc_start: 0.7699 (ppp) cc_final: 0.6724 (tmm) REVERT: c 217 MET cc_start: 0.7660 (ppp) cc_final: 0.7396 (tmm) REVERT: d 55 TYR cc_start: 0.6219 (m-80) cc_final: 0.5489 (m-80) REVERT: d 113 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.7734 (tp40) REVERT: d 207 TYR cc_start: 0.9127 (m-10) cc_final: 0.8850 (m-10) REVERT: f 207 TYR cc_start: 0.9007 (m-80) cc_final: 0.8604 (m-80) REVERT: g 58 LYS cc_start: 0.9506 (mppt) cc_final: 0.9256 (mppt) REVERT: g 206 ILE cc_start: 0.9261 (pt) cc_final: 0.8850 (pt) REVERT: h 53 PHE cc_start: 0.8002 (t80) cc_final: 0.7740 (t80) REVERT: h 217 MET cc_start: 0.8135 (ppp) cc_final: 0.7852 (tmm) REVERT: i 53 PHE cc_start: 0.8362 (t80) cc_final: 0.7869 (t80) REVERT: i 55 TYR cc_start: 0.6874 (m-80) cc_final: 0.6508 (m-80) REVERT: j 206 ILE cc_start: 0.9253 (pt) cc_final: 0.8836 (pt) REVERT: k 72 MET cc_start: 0.7405 (ppp) cc_final: 0.7154 (ppp) REVERT: l 207 TYR cc_start: 0.9221 (m-80) cc_final: 0.9000 (m-80) REVERT: n 71 MET cc_start: 0.8225 (mpp) cc_final: 0.7984 (mpp) REVERT: n 206 ILE cc_start: 0.9265 (pt) cc_final: 0.8876 (pt) REVERT: n 207 TYR cc_start: 0.9131 (m-10) cc_final: 0.8911 (m-10) REVERT: o 207 TYR cc_start: 0.9061 (m-80) cc_final: 0.8785 (m-80) REVERT: o 217 MET cc_start: 0.8324 (ppp) cc_final: 0.8114 (tmm) REVERT: p 71 MET cc_start: 0.8311 (mpp) cc_final: 0.7222 (mpp) REVERT: p 206 ILE cc_start: 0.9180 (pt) cc_final: 0.8633 (pt) REVERT: t 55 TYR cc_start: 0.6118 (m-80) cc_final: 0.5735 (m-80) REVERT: v 55 TYR cc_start: 0.7194 (m-80) cc_final: 0.6852 (m-10) REVERT: v 207 TYR cc_start: 0.9079 (m-80) cc_final: 0.8803 (m-80) REVERT: w 53 PHE cc_start: 0.8619 (t80) cc_final: 0.7926 (t80) REVERT: w 55 TYR cc_start: 0.6533 (m-80) cc_final: 0.4531 (m-80) REVERT: w 207 TYR cc_start: 0.9195 (m-80) cc_final: 0.8795 (m-80) REVERT: y 58 LYS cc_start: 0.9432 (mmpt) cc_final: 0.9107 (tptt) REVERT: y 187 LEU cc_start: 0.8070 (pt) cc_final: 0.7503 (pt) REVERT: y 217 MET cc_start: 0.7812 (ppp) cc_final: 0.7565 (tmm) outliers start: 5 outliers final: 0 residues processed: 659 average time/residue: 0.9497 time to fit residues: 1021.8168 Evaluate side-chains 458 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 457 time to evaluate : 7.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 1007 optimal weight: 6.9990 chunk 117 optimal weight: 30.0000 chunk 595 optimal weight: 0.9980 chunk 763 optimal weight: 30.0000 chunk 591 optimal weight: 0.0370 chunk 879 optimal weight: 9.9990 chunk 583 optimal weight: 7.9990 chunk 1040 optimal weight: 9.9990 chunk 651 optimal weight: 1.9990 chunk 634 optimal weight: 30.0000 chunk 480 optimal weight: 20.0000 overall best weight: 3.6064 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 113 GLN A 181 ASN ** A 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 181 ASN ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 ASN ** F 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 181 ASN ** G 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 220 GLN L 87 ASN ** L 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 181 ASN ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 87 ASN ** P 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 87 ASN S 181 ASN T 87 ASN ** T 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 87 ASN ** U 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 87 ASN 3 87 ASN 4 113 GLN ** 4 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 220 GLN f 87 ASN ** f 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 87 ASN h 181 ASN ** h 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 87 ASN j 181 ASN k 87 ASN k 209 GLN ** k 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 209 GLN m 209 GLN ** m 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 113 GLN ** n 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 181 ASN s 87 ASN ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 209 GLN ** s 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 157 HIS u 220 GLN ** v 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 87 ASN ** y 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7071 moved from start: 1.3234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 91860 Z= 0.183 Angle : 0.614 9.450 125160 Z= 0.310 Chirality : 0.044 0.243 13140 Planarity : 0.004 0.052 16320 Dihedral : 4.937 20.324 12300 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 18.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 0.02 % Allowed : 1.61 % Favored : 98.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.71 (0.08), residues: 10740 helix: -4.17 (0.14), residues: 360 sheet: -3.04 (0.09), residues: 2820 loop : -1.17 (0.07), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP v 184 HIS 0.004 0.001 HIS Y 157 PHE 0.015 0.002 PHE Y 129 TYR 0.030 0.001 TYR O 173 ARG 0.011 0.000 ARG X 59 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 650 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 648 time to evaluate : 8.104 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 207 TYR cc_start: 0.8842 (m-10) cc_final: 0.8196 (m-10) REVERT: C 53 PHE cc_start: 0.8652 (t80) cc_final: 0.7967 (t80) REVERT: C 55 TYR cc_start: 0.7038 (m-80) cc_final: 0.5566 (m-80) REVERT: C 206 ILE cc_start: 0.9170 (pt) cc_final: 0.8725 (pt) REVERT: D 55 TYR cc_start: 0.6862 (m-80) cc_final: 0.6535 (m-10) REVERT: D 206 ILE cc_start: 0.8968 (pt) cc_final: 0.8686 (pt) REVERT: F 53 PHE cc_start: 0.8206 (t80) cc_final: 0.7744 (t80) REVERT: F 55 TYR cc_start: 0.6215 (m-80) cc_final: 0.5132 (m-80) REVERT: F 72 MET cc_start: 0.7429 (ppp) cc_final: 0.6923 (ppp) REVERT: F 213 ILE cc_start: 0.8916 (tt) cc_final: 0.7675 (tt) REVERT: G 71 MET cc_start: 0.7490 (mpp) cc_final: 0.7223 (mpp) REVERT: G 206 ILE cc_start: 0.9187 (pt) cc_final: 0.8788 (pt) REVERT: H 206 ILE cc_start: 0.8926 (pt) cc_final: 0.8666 (pt) REVERT: K 207 TYR cc_start: 0.9339 (m-80) cc_final: 0.8895 (m-80) REVERT: L 206 ILE cc_start: 0.9146 (pt) cc_final: 0.8623 (pt) REVERT: N 58 LYS cc_start: 0.9347 (mptt) cc_final: 0.9147 (mmtm) REVERT: N 206 ILE cc_start: 0.8808 (pt) cc_final: 0.8287 (pt) REVERT: P 217 MET cc_start: 0.7631 (ppp) cc_final: 0.7239 (tmm) REVERT: Q 217 MET cc_start: 0.7834 (ppp) cc_final: 0.7531 (tmm) REVERT: S 206 ILE cc_start: 0.8873 (pt) cc_final: 0.8571 (pt) REVERT: T 206 ILE cc_start: 0.9219 (pt) cc_final: 0.8698 (pt) REVERT: W 207 TYR cc_start: 0.9114 (m-80) cc_final: 0.8801 (m-80) REVERT: X 58 LYS cc_start: 0.9139 (mppt) cc_final: 0.8818 (mmtm) REVERT: X 217 MET cc_start: 0.7698 (ppp) cc_final: 0.7303 (tmm) REVERT: Z 53 PHE cc_start: 0.8592 (t80) cc_final: 0.8083 (t80) REVERT: Z 58 LYS cc_start: 0.8957 (mmmt) cc_final: 0.8694 (tptp) REVERT: Z 207 TYR cc_start: 0.9212 (m-80) cc_final: 0.8947 (m-80) REVERT: Z 217 MET cc_start: 0.8078 (ppp) cc_final: 0.7775 (tmm) REVERT: 2 206 ILE cc_start: 0.9356 (pt) cc_final: 0.9045 (pt) REVERT: 2 217 MET cc_start: 0.7515 (ppp) cc_final: 0.6790 (tmm) REVERT: 5 55 TYR cc_start: 0.5504 (m-80) cc_final: 0.5211 (m-80) REVERT: 5 187 LEU cc_start: 0.8633 (tp) cc_final: 0.8415 (pt) REVERT: 5 217 MET cc_start: 0.7681 (ppp) cc_final: 0.7190 (tmm) REVERT: 6 207 TYR cc_start: 0.9144 (m-80) cc_final: 0.8675 (m-80) REVERT: 7 217 MET cc_start: 0.8334 (ppp) cc_final: 0.8108 (tmm) REVERT: 8 206 ILE cc_start: 0.8960 (pt) cc_final: 0.8549 (pt) REVERT: 8 207 TYR cc_start: 0.8875 (m-80) cc_final: 0.8649 (m-80) REVERT: 9 217 MET cc_start: 0.7438 (ppp) cc_final: 0.6698 (tmm) REVERT: a 206 ILE cc_start: 0.9340 (pt) cc_final: 0.9127 (pt) REVERT: b 217 MET cc_start: 0.7514 (ppp) cc_final: 0.7275 (tmm) REVERT: d 217 MET cc_start: 0.7713 (ppp) cc_final: 0.7337 (tmm) REVERT: e 207 TYR cc_start: 0.9022 (m-80) cc_final: 0.8773 (m-80) REVERT: f 63 LYS cc_start: 0.8218 (tptp) cc_final: 0.7973 (tppt) REVERT: f 207 TYR cc_start: 0.8728 (m-80) cc_final: 0.8308 (m-10) REVERT: g 58 LYS cc_start: 0.9464 (mppt) cc_final: 0.9225 (mmtm) REVERT: g 187 LEU cc_start: 0.9093 (pt) cc_final: 0.8725 (pt) REVERT: g 206 ILE cc_start: 0.9237 (pt) cc_final: 0.8914 (pt) REVERT: h 217 MET cc_start: 0.7801 (ppp) cc_final: 0.7538 (tmm) REVERT: i 53 PHE cc_start: 0.8415 (t80) cc_final: 0.7843 (t80) REVERT: i 207 TYR cc_start: 0.9124 (m-80) cc_final: 0.8881 (m-80) REVERT: j 206 ILE cc_start: 0.9028 (pt) cc_final: 0.8447 (pt) REVERT: l 207 TYR cc_start: 0.9174 (m-80) cc_final: 0.8889 (m-80) REVERT: m 183 LEU cc_start: 0.8438 (tp) cc_final: 0.8196 (tp) REVERT: m 217 MET cc_start: 0.7718 (ppp) cc_final: 0.7380 (tmm) REVERT: n 206 ILE cc_start: 0.9170 (pt) cc_final: 0.8767 (pt) REVERT: n 207 TYR cc_start: 0.8899 (m-10) cc_final: 0.8634 (m-10) REVERT: o 71 MET cc_start: 0.8478 (mpp) cc_final: 0.8131 (tpt) REVERT: o 217 MET cc_start: 0.8301 (ppp) cc_final: 0.8008 (tmm) REVERT: p 206 ILE cc_start: 0.9154 (pt) cc_final: 0.8678 (pt) REVERT: s 58 LYS cc_start: 0.9350 (mptt) cc_final: 0.9138 (mmmt) REVERT: t 55 TYR cc_start: 0.5459 (m-80) cc_final: 0.4929 (m-80) REVERT: t 138 TYR cc_start: 0.8806 (p90) cc_final: 0.8566 (p90) REVERT: u 207 TYR cc_start: 0.9082 (m-80) cc_final: 0.8758 (m-10) REVERT: v 55 TYR cc_start: 0.7289 (m-80) cc_final: 0.6944 (m-10) REVERT: w 53 PHE cc_start: 0.8669 (t80) cc_final: 0.8026 (t80) REVERT: w 55 TYR cc_start: 0.6164 (m-80) cc_final: 0.4571 (m-80) REVERT: w 207 TYR cc_start: 0.9040 (m-80) cc_final: 0.8687 (m-80) REVERT: x 206 ILE cc_start: 0.9400 (pt) cc_final: 0.9162 (pt) REVERT: x 207 TYR cc_start: 0.8985 (m-10) cc_final: 0.8722 (m-10) REVERT: x 223 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7347 (mm-30) REVERT: y 206 ILE cc_start: 0.9223 (pt) cc_final: 0.8907 (pt) outliers start: 2 outliers final: 0 residues processed: 650 average time/residue: 0.9381 time to fit residues: 1002.4831 Evaluate side-chains 469 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 469 time to evaluate : 7.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 643 optimal weight: 20.0000 chunk 415 optimal weight: 9.9990 chunk 621 optimal weight: 5.9990 chunk 313 optimal weight: 10.0000 chunk 204 optimal weight: 40.0000 chunk 201 optimal weight: 0.6980 chunk 661 optimal weight: 20.0000 chunk 709 optimal weight: 50.0000 chunk 514 optimal weight: 20.0000 chunk 97 optimal weight: 50.0000 chunk 818 optimal weight: 0.0870 overall best weight: 5.3566 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 220 GLN ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 209 GLN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 157 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 209 GLN ** V 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 209 GLN Z 209 GLN ** 1 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 209 GLN ** 4 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 113 GLN ** 8 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 220 GLN ** c 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 GLN k 220 GLN ** m 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 209 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7089 moved from start: 1.3514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 91860 Z= 0.216 Angle : 0.623 11.363 125160 Z= 0.315 Chirality : 0.043 0.250 13140 Planarity : 0.004 0.045 16320 Dihedral : 4.862 21.552 12300 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 19.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.47 % Favored : 93.53 % Rotamer: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.54 (0.08), residues: 10740 helix: -4.14 (0.15), residues: 360 sheet: -2.77 (0.09), residues: 2940 loop : -1.07 (0.07), residues: 7440 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 1 184 HIS 0.004 0.001 HIS W 157 PHE 0.016 0.002 PHE r 93 TYR 0.023 0.001 TYR F 173 ARG 0.006 0.001 ARG 1 222 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 615 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 615 time to evaluate : 8.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 58 LYS cc_start: 0.9264 (mmpt) cc_final: 0.8955 (tptt) REVERT: A 206 ILE cc_start: 0.9057 (pt) cc_final: 0.8736 (pt) REVERT: C 53 PHE cc_start: 0.8717 (t80) cc_final: 0.7832 (t80) REVERT: C 55 TYR cc_start: 0.6947 (m-80) cc_final: 0.5345 (m-80) REVERT: C 206 ILE cc_start: 0.9261 (pt) cc_final: 0.9043 (pt) REVERT: C 207 TYR cc_start: 0.9121 (m-80) cc_final: 0.8775 (m-80) REVERT: D 55 TYR cc_start: 0.7026 (m-80) cc_final: 0.6639 (m-10) REVERT: D 206 ILE cc_start: 0.8917 (pt) cc_final: 0.8584 (pt) REVERT: F 53 PHE cc_start: 0.8157 (t80) cc_final: 0.7779 (t80) REVERT: F 55 TYR cc_start: 0.6587 (m-80) cc_final: 0.5404 (m-80) REVERT: F 206 ILE cc_start: 0.9518 (pt) cc_final: 0.9315 (pt) REVERT: F 213 ILE cc_start: 0.8923 (tt) cc_final: 0.7666 (tt) REVERT: G 71 MET cc_start: 0.7387 (mpp) cc_final: 0.7101 (mpp) REVERT: G 206 ILE cc_start: 0.9222 (pt) cc_final: 0.8717 (pt) REVERT: H 206 ILE cc_start: 0.8973 (pt) cc_final: 0.8593 (pt) REVERT: J 207 TYR cc_start: 0.9250 (m-80) cc_final: 0.8961 (m-80) REVERT: K 207 TYR cc_start: 0.9280 (m-80) cc_final: 0.8850 (m-80) REVERT: L 206 ILE cc_start: 0.9191 (pt) cc_final: 0.8637 (pt) REVERT: M 207 TYR cc_start: 0.8936 (m-80) cc_final: 0.8646 (m-80) REVERT: N 206 ILE cc_start: 0.9200 (pt) cc_final: 0.8722 (pt) REVERT: N 207 TYR cc_start: 0.8929 (m-80) cc_final: 0.8709 (m-80) REVERT: P 58 LYS cc_start: 0.9288 (mmmt) cc_final: 0.9016 (tptt) REVERT: Q 71 MET cc_start: 0.8428 (mpp) cc_final: 0.8160 (mmt) REVERT: Q 207 TYR cc_start: 0.8871 (m-80) cc_final: 0.8639 (m-80) REVERT: Q 217 MET cc_start: 0.7968 (ppp) cc_final: 0.7652 (tmm) REVERT: S 72 MET cc_start: 0.7670 (ppp) cc_final: 0.7355 (ppp) REVERT: S 206 ILE cc_start: 0.8911 (pt) cc_final: 0.8507 (pt) REVERT: T 206 ILE cc_start: 0.9281 (pt) cc_final: 0.8938 (pt) REVERT: T 207 TYR cc_start: 0.8954 (m-80) cc_final: 0.8674 (m-10) REVERT: V 206 ILE cc_start: 0.9141 (pt) cc_final: 0.8713 (pt) REVERT: W 71 MET cc_start: 0.8906 (tpp) cc_final: 0.8333 (mmm) REVERT: W 207 TYR cc_start: 0.9151 (m-80) cc_final: 0.8814 (m-80) REVERT: X 58 LYS cc_start: 0.9072 (mppt) cc_final: 0.8767 (mmtm) REVERT: X 207 TYR cc_start: 0.8798 (m-80) cc_final: 0.8495 (m-80) REVERT: X 217 MET cc_start: 0.7807 (ppp) cc_final: 0.7374 (tmm) REVERT: Z 53 PHE cc_start: 0.8667 (t80) cc_final: 0.8155 (t80) REVERT: Z 207 TYR cc_start: 0.9197 (m-80) cc_final: 0.8888 (m-80) REVERT: Z 217 MET cc_start: 0.8131 (ppp) cc_final: 0.7879 (tmm) REVERT: 1 187 LEU cc_start: 0.8910 (tp) cc_final: 0.8591 (pt) REVERT: 2 187 LEU cc_start: 0.8343 (tp) cc_final: 0.8109 (pt) REVERT: 2 198 LEU cc_start: 0.9099 (tp) cc_final: 0.8833 (tp) REVERT: 5 187 LEU cc_start: 0.8743 (tp) cc_final: 0.8450 (pt) REVERT: 5 217 MET cc_start: 0.7790 (ppp) cc_final: 0.7384 (tmm) REVERT: 7 206 ILE cc_start: 0.8980 (pt) cc_final: 0.8695 (pt) REVERT: 8 206 ILE cc_start: 0.9138 (pt) cc_final: 0.8862 (pt) REVERT: 8 207 TYR cc_start: 0.9118 (m-80) cc_final: 0.8776 (m-80) REVERT: 9 217 MET cc_start: 0.7465 (ppp) cc_final: 0.6890 (tmm) REVERT: a 217 MET cc_start: 0.7532 (ppp) cc_final: 0.7256 (tmm) REVERT: d 71 MET cc_start: 0.7694 (mpp) cc_final: 0.7338 (mpp) REVERT: d 217 MET cc_start: 0.7830 (ppp) cc_final: 0.7531 (tmm) REVERT: e 207 TYR cc_start: 0.9066 (m-80) cc_final: 0.8638 (m-80) REVERT: f 63 LYS cc_start: 0.8242 (tptp) cc_final: 0.8011 (tppt) REVERT: f 207 TYR cc_start: 0.8817 (m-80) cc_final: 0.8474 (m-80) REVERT: g 206 ILE cc_start: 0.9211 (pt) cc_final: 0.8658 (pt) REVERT: h 217 MET cc_start: 0.7892 (ppp) cc_final: 0.7611 (tmm) REVERT: i 53 PHE cc_start: 0.8596 (t80) cc_final: 0.7939 (t80) REVERT: i 63 LYS cc_start: 0.8273 (tptp) cc_final: 0.8062 (tptp) REVERT: i 207 TYR cc_start: 0.9142 (m-80) cc_final: 0.8911 (m-80) REVERT: j 58 LYS cc_start: 0.9452 (mppt) cc_final: 0.9215 (mmtm) REVERT: j 206 ILE cc_start: 0.9168 (pt) cc_final: 0.8724 (pt) REVERT: j 207 TYR cc_start: 0.8954 (m-80) cc_final: 0.8676 (m-10) REVERT: k 187 LEU cc_start: 0.9544 (tp) cc_final: 0.9338 (mp) REVERT: l 71 MET cc_start: 0.8652 (mmp) cc_final: 0.8109 (tpp) REVERT: l 207 TYR cc_start: 0.9203 (m-80) cc_final: 0.8854 (m-80) REVERT: m 207 TYR cc_start: 0.9096 (m-80) cc_final: 0.8748 (m-80) REVERT: m 217 MET cc_start: 0.7793 (ppp) cc_final: 0.7479 (tmm) REVERT: n 175 GLN cc_start: 0.8576 (tp40) cc_final: 0.8288 (tp40) REVERT: n 206 ILE cc_start: 0.9189 (pt) cc_final: 0.8662 (pt) REVERT: o 72 MET cc_start: 0.8305 (ppp) cc_final: 0.7986 (ppp) REVERT: o 207 TYR cc_start: 0.8895 (m-80) cc_final: 0.8593 (m-80) REVERT: o 217 MET cc_start: 0.8377 (ppp) cc_final: 0.8148 (tmm) REVERT: p 206 ILE cc_start: 0.9213 (pt) cc_final: 0.8622 (pt) REVERT: t 138 TYR cc_start: 0.8864 (p90) cc_final: 0.8618 (p90) REVERT: t 207 TYR cc_start: 0.8875 (m-80) cc_final: 0.8673 (m-80) REVERT: u 207 TYR cc_start: 0.9180 (m-80) cc_final: 0.8822 (m-10) REVERT: v 71 MET cc_start: 0.8241 (mpp) cc_final: 0.7922 (tpt) REVERT: v 207 TYR cc_start: 0.8836 (m-80) cc_final: 0.8539 (m-80) REVERT: w 53 PHE cc_start: 0.8720 (t80) cc_final: 0.7971 (t80) REVERT: w 207 TYR cc_start: 0.9063 (m-80) cc_final: 0.8645 (m-80) REVERT: x 206 ILE cc_start: 0.9415 (pt) cc_final: 0.9159 (pt) REVERT: x 207 TYR cc_start: 0.8915 (m-10) cc_final: 0.8698 (m-10) REVERT: x 217 MET cc_start: 0.6578 (tmm) cc_final: 0.6362 (tmm) REVERT: y 217 MET cc_start: 0.7712 (ppp) cc_final: 0.7406 (tmm) outliers start: 0 outliers final: 0 residues processed: 615 average time/residue: 0.9157 time to fit residues: 933.6674 Evaluate side-chains 454 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 454 time to evaluate : 7.909 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 946 optimal weight: 10.0000 chunk 997 optimal weight: 10.0000 chunk 909 optimal weight: 50.0000 chunk 970 optimal weight: 30.0000 chunk 996 optimal weight: 0.2980 chunk 583 optimal weight: 8.9990 chunk 422 optimal weight: 2.9990 chunk 761 optimal weight: 4.9990 chunk 297 optimal weight: 6.9990 chunk 876 optimal weight: 3.9990 chunk 917 optimal weight: 30.0000 overall best weight: 3.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 113 GLN ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 113 GLN ** T 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 87 ASN V 209 GLN ** V 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 GLN ** m 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7067 moved from start: 1.3596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 91860 Z= 0.181 Angle : 0.607 8.393 125160 Z= 0.307 Chirality : 0.043 0.225 13140 Planarity : 0.004 0.047 16320 Dihedral : 4.708 21.533 12300 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 17.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.63 % Favored : 94.37 % Rotamer: Outliers : 0.01 % Allowed : 0.66 % Favored : 99.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.08), residues: 10740 helix: -3.99 (0.16), residues: 360 sheet: -2.67 (0.09), residues: 2820 loop : -0.95 (0.07), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP K 106 HIS 0.003 0.001 HIS I 195 PHE 0.016 0.001 PHE 6 93 TYR 0.020 0.001 TYR F 173 ARG 0.011 0.000 ARG x 222 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 622 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 621 time to evaluate : 8.111 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 206 ILE cc_start: 0.9041 (pt) cc_final: 0.8720 (pt) REVERT: B 63 LYS cc_start: 0.8463 (tptp) cc_final: 0.8201 (tppt) REVERT: B 217 MET cc_start: 0.6648 (tmm) cc_final: 0.6397 (tmm) REVERT: C 53 PHE cc_start: 0.8795 (t80) cc_final: 0.7952 (t80) REVERT: C 55 TYR cc_start: 0.6982 (m-80) cc_final: 0.5440 (m-80) REVERT: C 113 GLN cc_start: 0.8301 (OUTLIER) cc_final: 0.7225 (tm-30) REVERT: C 206 ILE cc_start: 0.9233 (pt) cc_final: 0.9009 (pt) REVERT: C 207 TYR cc_start: 0.9089 (m-80) cc_final: 0.8678 (m-80) REVERT: D 55 TYR cc_start: 0.6864 (m-80) cc_final: 0.6514 (m-10) REVERT: D 206 ILE cc_start: 0.8899 (pt) cc_final: 0.8530 (pt) REVERT: F 53 PHE cc_start: 0.8408 (t80) cc_final: 0.7942 (t80) REVERT: F 55 TYR cc_start: 0.6329 (m-80) cc_final: 0.5243 (m-80) REVERT: F 72 MET cc_start: 0.7315 (ppp) cc_final: 0.6832 (ppp) REVERT: F 198 LEU cc_start: 0.9342 (tp) cc_final: 0.8974 (tp) REVERT: F 213 ILE cc_start: 0.8838 (tt) cc_final: 0.7416 (tt) REVERT: G 71 MET cc_start: 0.7170 (mpp) cc_final: 0.6784 (mpp) REVERT: G 206 ILE cc_start: 0.9194 (pt) cc_final: 0.8593 (pt) REVERT: H 206 ILE cc_start: 0.8962 (pt) cc_final: 0.8536 (pt) REVERT: I 217 MET cc_start: 0.7800 (ppp) cc_final: 0.7520 (tmm) REVERT: J 207 TYR cc_start: 0.9221 (m-80) cc_final: 0.8925 (m-80) REVERT: K 207 TYR cc_start: 0.9299 (m-80) cc_final: 0.8824 (m-10) REVERT: L 71 MET cc_start: 0.8612 (mmp) cc_final: 0.8205 (tpp) REVERT: L 206 ILE cc_start: 0.9214 (pt) cc_final: 0.8790 (pt) REVERT: L 207 TYR cc_start: 0.8862 (m-80) cc_final: 0.8601 (m-80) REVERT: M 207 TYR cc_start: 0.8880 (m-80) cc_final: 0.8596 (m-80) REVERT: N 206 ILE cc_start: 0.9194 (pt) cc_final: 0.8728 (pt) REVERT: N 207 TYR cc_start: 0.8848 (m-80) cc_final: 0.8579 (m-10) REVERT: P 58 LYS cc_start: 0.9283 (mmmt) cc_final: 0.8940 (tptt) REVERT: Q 207 TYR cc_start: 0.8842 (m-80) cc_final: 0.8577 (m-80) REVERT: Q 217 MET cc_start: 0.7931 (ppp) cc_final: 0.7695 (tmm) REVERT: R 71 MET cc_start: 0.9051 (mmp) cc_final: 0.8495 (mmm) REVERT: R 198 LEU cc_start: 0.8821 (tp) cc_final: 0.8478 (tp) REVERT: S 206 ILE cc_start: 0.8897 (pt) cc_final: 0.8464 (pt) REVERT: T 206 ILE cc_start: 0.9279 (pt) cc_final: 0.9029 (pt) REVERT: T 207 TYR cc_start: 0.8900 (m-80) cc_final: 0.8690 (m-80) REVERT: V 206 ILE cc_start: 0.9182 (pt) cc_final: 0.8966 (pt) REVERT: V 207 TYR cc_start: 0.9118 (m-80) cc_final: 0.8836 (m-80) REVERT: W 207 TYR cc_start: 0.9192 (m-80) cc_final: 0.8844 (m-80) REVERT: X 58 LYS cc_start: 0.8998 (mppt) cc_final: 0.8699 (mmtm) REVERT: Z 53 PHE cc_start: 0.8671 (t80) cc_final: 0.8154 (t80) REVERT: Z 72 MET cc_start: 0.6466 (ppp) cc_final: 0.6096 (ppp) REVERT: Z 198 LEU cc_start: 0.8388 (tp) cc_final: 0.7980 (tp) REVERT: Z 207 TYR cc_start: 0.9338 (m-80) cc_final: 0.8985 (m-80) REVERT: Z 217 MET cc_start: 0.8219 (ppp) cc_final: 0.7985 (tmm) REVERT: 1 187 LEU cc_start: 0.8866 (tp) cc_final: 0.8570 (pt) REVERT: 4 207 TYR cc_start: 0.8938 (m-80) cc_final: 0.8713 (m-80) REVERT: 4 217 MET cc_start: 0.6507 (tmm) cc_final: 0.6296 (tmm) REVERT: 5 217 MET cc_start: 0.7801 (ppp) cc_final: 0.7468 (tmm) REVERT: 6 207 TYR cc_start: 0.9182 (m-80) cc_final: 0.8722 (m-80) REVERT: 7 55 TYR cc_start: 0.7436 (m-80) cc_final: 0.7163 (m-10) REVERT: 7 206 ILE cc_start: 0.9004 (pt) cc_final: 0.8517 (pt) REVERT: 8 206 ILE cc_start: 0.9210 (pt) cc_final: 0.8879 (pt) REVERT: 8 207 TYR cc_start: 0.9049 (m-80) cc_final: 0.8791 (m-80) REVERT: d 71 MET cc_start: 0.7796 (mpp) cc_final: 0.7336 (mpp) REVERT: d 217 MET cc_start: 0.7814 (ppp) cc_final: 0.7531 (tmm) REVERT: e 198 LEU cc_start: 0.8978 (tp) cc_final: 0.8763 (tp) REVERT: e 207 TYR cc_start: 0.9225 (m-80) cc_final: 0.8836 (m-80) REVERT: f 63 LYS cc_start: 0.8228 (tptp) cc_final: 0.8004 (tppt) REVERT: f 207 TYR cc_start: 0.8752 (m-80) cc_final: 0.8339 (m-10) REVERT: g 206 ILE cc_start: 0.9163 (pt) cc_final: 0.8643 (pt) REVERT: i 53 PHE cc_start: 0.8573 (t80) cc_final: 0.8152 (t80) REVERT: i 63 LYS cc_start: 0.8236 (tptp) cc_final: 0.8006 (tptp) REVERT: i 206 ILE cc_start: 0.9301 (pt) cc_final: 0.9086 (pt) REVERT: i 207 TYR cc_start: 0.9109 (m-80) cc_final: 0.8863 (m-80) REVERT: j 58 LYS cc_start: 0.9461 (mppt) cc_final: 0.9201 (mmtm) REVERT: j 206 ILE cc_start: 0.9152 (pt) cc_final: 0.8742 (pt) REVERT: l 71 MET cc_start: 0.8445 (mmp) cc_final: 0.8140 (tpp) REVERT: l 207 TYR cc_start: 0.9212 (m-80) cc_final: 0.8720 (m-80) REVERT: m 207 TYR cc_start: 0.9109 (m-80) cc_final: 0.8711 (m-80) REVERT: n 183 LEU cc_start: 0.8833 (tp) cc_final: 0.8560 (tp) REVERT: n 206 ILE cc_start: 0.9200 (pt) cc_final: 0.8821 (pt) REVERT: o 217 MET cc_start: 0.8365 (ppp) cc_final: 0.8126 (tmm) REVERT: p 206 ILE cc_start: 0.9190 (pt) cc_final: 0.8558 (pt) REVERT: t 71 MET cc_start: 0.8735 (mmp) cc_final: 0.8423 (tpp) REVERT: t 72 MET cc_start: 0.7237 (ppp) cc_final: 0.6705 (ppp) REVERT: u 207 TYR cc_start: 0.9074 (m-80) cc_final: 0.8698 (m-10) REVERT: v 71 MET cc_start: 0.8108 (mpp) cc_final: 0.7869 (tpt) REVERT: v 207 TYR cc_start: 0.8745 (m-80) cc_final: 0.8464 (m-80) REVERT: w 53 PHE cc_start: 0.8578 (t80) cc_final: 0.7962 (t80) REVERT: w 207 TYR cc_start: 0.9021 (m-80) cc_final: 0.8602 (m-80) REVERT: x 206 ILE cc_start: 0.9307 (pt) cc_final: 0.9075 (pt) REVERT: x 207 TYR cc_start: 0.8969 (m-10) cc_final: 0.8769 (m-10) REVERT: y 217 MET cc_start: 0.7676 (ppp) cc_final: 0.7413 (tmm) outliers start: 1 outliers final: 0 residues processed: 622 average time/residue: 0.9204 time to fit residues: 949.7168 Evaluate side-chains 462 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 461 time to evaluate : 8.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 966 optimal weight: 7.9990 chunk 636 optimal weight: 30.0000 chunk 1025 optimal weight: 6.9990 chunk 626 optimal weight: 20.0000 chunk 486 optimal weight: 8.9990 chunk 713 optimal weight: 9.9990 chunk 1075 optimal weight: 8.9990 chunk 990 optimal weight: 40.0000 chunk 856 optimal weight: 10.0000 chunk 88 optimal weight: 6.9990 chunk 661 optimal weight: 6.9990 overall best weight: 7.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 157 HIS ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 220 GLN ** I 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 87 ASN ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 87 ASN ** P 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 87 ASN ** V 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 87 ASN ** 1 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 87 ASN 4 87 ASN ** 4 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 209 GLN ** 6 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 87 ASN a 209 GLN ** b 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 87 ASN ** d 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 157 HIS f 220 GLN g 87 ASN ** g 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 220 GLN ** j 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 GLN ** m 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 220 GLN ** t 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 157 HIS ** v 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7103 moved from start: 1.4277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 91860 Z= 0.269 Angle : 0.667 9.088 125160 Z= 0.342 Chirality : 0.044 0.277 13140 Planarity : 0.005 0.073 16320 Dihedral : 5.039 19.875 12300 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 21.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.24 % Favored : 92.76 % Rotamer: Outliers : 0.00 % Allowed : 0.48 % Favored : 99.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.61 (0.08), residues: 10740 helix: -4.26 (0.13), residues: 360 sheet: -3.01 (0.08), residues: 3360 loop : -0.85 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP L 184 HIS 0.005 0.001 HIS v 157 PHE 0.029 0.002 PHE g 129 TYR 0.023 0.002 TYR L 55 ARG 0.009 0.001 ARG 6 186 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21480 Ramachandran restraints generated. 10740 Oldfield, 0 Emsley, 10740 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 576 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 576 time to evaluate : 8.099 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 206 ILE cc_start: 0.9163 (pt) cc_final: 0.8849 (pt) REVERT: B 58 LYS cc_start: 0.9397 (mmpt) cc_final: 0.9153 (tptt) REVERT: B 63 LYS cc_start: 0.8376 (tptp) cc_final: 0.8145 (tppt) REVERT: B 217 MET cc_start: 0.6501 (tmm) cc_final: 0.6215 (tmm) REVERT: C 55 TYR cc_start: 0.7183 (m-80) cc_final: 0.6360 (m-10) REVERT: C 207 TYR cc_start: 0.9106 (m-80) cc_final: 0.8897 (m-80) REVERT: D 55 TYR cc_start: 0.7063 (m-80) cc_final: 0.6603 (m-10) REVERT: D 206 ILE cc_start: 0.9018 (pt) cc_final: 0.8762 (pt) REVERT: F 53 PHE cc_start: 0.8271 (t80) cc_final: 0.7769 (t80) REVERT: F 55 TYR cc_start: 0.6861 (m-80) cc_final: 0.5798 (m-80) REVERT: F 207 TYR cc_start: 0.9087 (m-80) cc_final: 0.8792 (m-80) REVERT: F 213 ILE cc_start: 0.8832 (tt) cc_final: 0.7536 (tt) REVERT: G 206 ILE cc_start: 0.9208 (pt) cc_final: 0.8719 (pt) REVERT: H 206 ILE cc_start: 0.9059 (pt) cc_final: 0.8750 (pt) REVERT: I 71 MET cc_start: 0.8175 (tpp) cc_final: 0.7373 (tpt) REVERT: J 207 TYR cc_start: 0.9267 (m-80) cc_final: 0.8978 (m-80) REVERT: K 207 TYR cc_start: 0.9342 (m-80) cc_final: 0.8603 (m-10) REVERT: L 206 ILE cc_start: 0.9337 (pt) cc_final: 0.8990 (pt) REVERT: L 207 TYR cc_start: 0.9022 (m-80) cc_final: 0.8786 (m-10) REVERT: N 206 ILE cc_start: 0.9236 (pt) cc_final: 0.8839 (pt) REVERT: N 207 TYR cc_start: 0.9097 (m-80) cc_final: 0.8862 (m-80) REVERT: O 206 ILE cc_start: 0.9426 (pt) cc_final: 0.9139 (pt) REVERT: O 207 TYR cc_start: 0.9265 (m-10) cc_final: 0.8995 (m-10) REVERT: P 58 LYS cc_start: 0.9316 (mmmt) cc_final: 0.8984 (tptt) REVERT: Q 55 TYR cc_start: 0.7145 (m-80) cc_final: 0.6639 (m-10) REVERT: S 72 MET cc_start: 0.7464 (ppp) cc_final: 0.6956 (ppp) REVERT: S 206 ILE cc_start: 0.8980 (pt) cc_final: 0.8384 (pt) REVERT: W 207 TYR cc_start: 0.9243 (m-80) cc_final: 0.8981 (m-80) REVERT: X 58 LYS cc_start: 0.8896 (mppt) cc_final: 0.8593 (mmtm) REVERT: X 207 TYR cc_start: 0.8934 (m-80) cc_final: 0.8522 (m-80) REVERT: Z 53 PHE cc_start: 0.8835 (t80) cc_final: 0.8388 (t80) REVERT: Z 207 TYR cc_start: 0.9411 (m-80) cc_final: 0.9051 (m-80) REVERT: 1 58 LYS cc_start: 0.9418 (mmpt) cc_final: 0.9191 (tptt) REVERT: 1 187 LEU cc_start: 0.8897 (tp) cc_final: 0.8581 (pt) REVERT: 2 63 LYS cc_start: 0.8263 (tptp) cc_final: 0.8010 (tptp) REVERT: 3 63 LYS cc_start: 0.8353 (tptp) cc_final: 0.8102 (tptp) REVERT: 3 80 LEU cc_start: 0.9174 (mt) cc_final: 0.8667 (pp) REVERT: 4 217 MET cc_start: 0.6383 (tmm) cc_final: 0.6152 (tmm) REVERT: 5 72 MET cc_start: 0.6060 (ppp) cc_final: 0.5710 (ppp) REVERT: 7 206 ILE cc_start: 0.9029 (pt) cc_final: 0.8696 (pt) REVERT: c 63 LYS cc_start: 0.8464 (tptp) cc_final: 0.8114 (tptp) REVERT: c 198 LEU cc_start: 0.9328 (tp) cc_final: 0.9072 (tp) REVERT: d 71 MET cc_start: 0.7692 (mpp) cc_final: 0.7243 (mpp) REVERT: d 206 ILE cc_start: 0.9158 (pt) cc_final: 0.8914 (pt) REVERT: d 207 TYR cc_start: 0.8854 (m-10) cc_final: 0.8648 (m-10) REVERT: g 206 ILE cc_start: 0.9252 (pt) cc_final: 0.8740 (pt) REVERT: i 53 PHE cc_start: 0.8740 (t80) cc_final: 0.8139 (t80) REVERT: i 63 LYS cc_start: 0.8393 (tptp) cc_final: 0.8155 (tptp) REVERT: j 206 ILE cc_start: 0.9228 (pt) cc_final: 0.8754 (pt) REVERT: n 206 ILE cc_start: 0.9269 (pt) cc_final: 0.8740 (pt) REVERT: o 207 TYR cc_start: 0.9129 (m-80) cc_final: 0.8795 (m-80) REVERT: p 206 ILE cc_start: 0.9220 (pt) cc_final: 0.8651 (pt) REVERT: p 207 TYR cc_start: 0.9088 (m-10) cc_final: 0.8735 (m-10) REVERT: q 72 MET cc_start: 0.7399 (ppp) cc_final: 0.6917 (ppp) REVERT: s 72 MET cc_start: 0.6696 (ppp) cc_final: 0.5759 (ppp) REVERT: t 207 TYR cc_start: 0.9050 (m-80) cc_final: 0.8813 (m-80) REVERT: v 71 MET cc_start: 0.8355 (mpp) cc_final: 0.8138 (mmt) REVERT: v 207 TYR cc_start: 0.9124 (m-80) cc_final: 0.8808 (m-80) REVERT: w 207 TYR cc_start: 0.9185 (m-80) cc_final: 0.8788 (m-80) REVERT: x 217 MET cc_start: 0.6489 (tmm) cc_final: 0.6201 (tmm) outliers start: 0 outliers final: 0 residues processed: 576 average time/residue: 0.9101 time to fit residues: 875.4374 Evaluate side-chains 427 residues out of total 9900 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 427 time to evaluate : 7.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1080 random chunks: chunk 525 optimal weight: 5.9990 chunk 680 optimal weight: 30.0000 chunk 912 optimal weight: 9.9990 chunk 262 optimal weight: 0.4980 chunk 790 optimal weight: 20.0000 chunk 126 optimal weight: 3.9990 chunk 238 optimal weight: 30.0000 chunk 858 optimal weight: 5.9990 chunk 359 optimal weight: 7.9990 chunk 881 optimal weight: 9.9990 chunk 108 optimal weight: 30.0000 overall best weight: 4.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 87 ASN ** 8 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 GLN b 87 ASN ** b 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 GLN ** m 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 87 ASN ** p 181 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 209 GLN ** u 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 188 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 87 ASN ** x 175 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.055012 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.042158 restraints weight = 130241.740| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.042158 restraints weight = 218493.397| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3557 r_free = 0.3557 target = 0.042158 restraints weight = 218499.076| |-----------------------------------------------------------------------------| r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7724 moved from start: 1.4306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 91860 Z= 0.205 Angle : 0.623 9.556 125160 Z= 0.316 Chirality : 0.043 0.307 13140 Planarity : 0.004 0.047 16320 Dihedral : 4.841 19.863 12300 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 19.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.89 % Favored : 94.11 % Rotamer: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.51 (0.08), residues: 10740 helix: -4.09 (0.15), residues: 360 sheet: -2.94 (0.08), residues: 3360 loop : -0.79 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP F 106 HIS 0.004 0.001 HIS W 157 PHE 0.022 0.002 PHE 5 129 TYR 0.019 0.001 TYR I 173 ARG 0.011 0.001 ARG L 73 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 19628.34 seconds wall clock time: 348 minutes 51.29 seconds (20931.29 seconds total)