Starting phenix.real_space_refine on Thu Dec 14 04:15:54 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/12_2023/7epp_31248.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/12_2023/7epp_31248.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/12_2023/7epp_31248.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/12_2023/7epp_31248.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/12_2023/7epp_31248.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/12_2023/7epp_31248.pdb" } resolution = 2.4 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= -0.002 sd= 0.280 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 360 5.16 5 C 50640 2.51 5 N 13320 2.21 5 O 16200 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "a PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 115": "OE1" <-> "OE2" Residue "a ARG 120": "NH1" <-> "NH2" Residue "a TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 137": "OD1" <-> "OD2" Residue "a PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 197": "OD1" <-> "OD2" Residue "a ASP 199": "OD1" <-> "OD2" Residue "a TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 218": "OE1" <-> "OE2" Residue "A PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 115": "OE1" <-> "OE2" Residue "A ARG 120": "NH1" <-> "NH2" Residue "A TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 137": "OD1" <-> "OD2" Residue "A PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 197": "OD1" <-> "OD2" Residue "A ASP 199": "OD1" <-> "OD2" Residue "A TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 218": "OE1" <-> "OE2" Residue "B PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 115": "OE1" <-> "OE2" Residue "B ARG 120": "NH1" <-> "NH2" Residue "B TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 137": "OD1" <-> "OD2" Residue "B PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 197": "OD1" <-> "OD2" Residue "B ASP 199": "OD1" <-> "OD2" Residue "B TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 218": "OE1" <-> "OE2" Residue "C PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 115": "OE1" <-> "OE2" Residue "C ARG 120": "NH1" <-> "NH2" Residue "C TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 137": "OD1" <-> "OD2" Residue "C PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 197": "OD1" <-> "OD2" Residue "C ASP 199": "OD1" <-> "OD2" Residue "C TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 218": "OE1" <-> "OE2" Residue "D PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 115": "OE1" <-> "OE2" Residue "D ARG 120": "NH1" <-> "NH2" Residue "D TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 137": "OD1" <-> "OD2" Residue "D PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 197": "OD1" <-> "OD2" Residue "D ASP 199": "OD1" <-> "OD2" Residue "D TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 218": "OE1" <-> "OE2" Residue "E PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 115": "OE1" <-> "OE2" Residue "E ARG 120": "NH1" <-> "NH2" Residue "E TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 137": "OD1" <-> "OD2" Residue "E PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 197": "OD1" <-> "OD2" Residue "E ASP 199": "OD1" <-> "OD2" Residue "E TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 218": "OE1" <-> "OE2" Residue "F PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 115": "OE1" <-> "OE2" Residue "F ARG 120": "NH1" <-> "NH2" Residue "F TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 137": "OD1" <-> "OD2" Residue "F PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 197": "OD1" <-> "OD2" Residue "F ASP 199": "OD1" <-> "OD2" Residue "F TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 218": "OE1" <-> "OE2" Residue "G PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 115": "OE1" <-> "OE2" Residue "G ARG 120": "NH1" <-> "NH2" Residue "G TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 137": "OD1" <-> "OD2" Residue "G PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 197": "OD1" <-> "OD2" Residue "G ASP 199": "OD1" <-> "OD2" Residue "G TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 218": "OE1" <-> "OE2" Residue "H PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 115": "OE1" <-> "OE2" Residue "H ARG 120": "NH1" <-> "NH2" Residue "H TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 137": "OD1" <-> "OD2" Residue "H PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 197": "OD1" <-> "OD2" Residue "H ASP 199": "OD1" <-> "OD2" Residue "H TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 218": "OE1" <-> "OE2" Residue "I PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 115": "OE1" <-> "OE2" Residue "I ARG 120": "NH1" <-> "NH2" Residue "I TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 137": "OD1" <-> "OD2" Residue "I PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 197": "OD1" <-> "OD2" Residue "I ASP 199": "OD1" <-> "OD2" Residue "I TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 218": "OE1" <-> "OE2" Residue "J PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J ARG 120": "NH1" <-> "NH2" Residue "J TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 137": "OD1" <-> "OD2" Residue "J PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 197": "OD1" <-> "OD2" Residue "J ASP 199": "OD1" <-> "OD2" Residue "J TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 218": "OE1" <-> "OE2" Residue "K PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 115": "OE1" <-> "OE2" Residue "K ARG 120": "NH1" <-> "NH2" Residue "K TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 137": "OD1" <-> "OD2" Residue "K PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 197": "OD1" <-> "OD2" Residue "K ASP 199": "OD1" <-> "OD2" Residue "K TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 218": "OE1" <-> "OE2" Residue "L PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 115": "OE1" <-> "OE2" Residue "L ARG 120": "NH1" <-> "NH2" Residue "L TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 137": "OD1" <-> "OD2" Residue "L PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 197": "OD1" <-> "OD2" Residue "L ASP 199": "OD1" <-> "OD2" Residue "L TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 218": "OE1" <-> "OE2" Residue "M PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 115": "OE1" <-> "OE2" Residue "M ARG 120": "NH1" <-> "NH2" Residue "M TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 137": "OD1" <-> "OD2" Residue "M PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 197": "OD1" <-> "OD2" Residue "M ASP 199": "OD1" <-> "OD2" Residue "M TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 218": "OE1" <-> "OE2" Residue "N PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 115": "OE1" <-> "OE2" Residue "N ARG 120": "NH1" <-> "NH2" Residue "N TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 137": "OD1" <-> "OD2" Residue "N PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 197": "OD1" <-> "OD2" Residue "N ASP 199": "OD1" <-> "OD2" Residue "N TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 218": "OE1" <-> "OE2" Residue "O PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 115": "OE1" <-> "OE2" Residue "O ARG 120": "NH1" <-> "NH2" Residue "O TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 137": "OD1" <-> "OD2" Residue "O PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 197": "OD1" <-> "OD2" Residue "O ASP 199": "OD1" <-> "OD2" Residue "O TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 218": "OE1" <-> "OE2" Residue "P PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 115": "OE1" <-> "OE2" Residue "P ARG 120": "NH1" <-> "NH2" Residue "P TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 137": "OD1" <-> "OD2" Residue "P PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 197": "OD1" <-> "OD2" Residue "P ASP 199": "OD1" <-> "OD2" Residue "P TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 218": "OE1" <-> "OE2" Residue "Q PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 115": "OE1" <-> "OE2" Residue "Q ARG 120": "NH1" <-> "NH2" Residue "Q TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 137": "OD1" <-> "OD2" Residue "Q PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 197": "OD1" <-> "OD2" Residue "Q ASP 199": "OD1" <-> "OD2" Residue "Q TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 218": "OE1" <-> "OE2" Residue "R PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 115": "OE1" <-> "OE2" Residue "R ARG 120": "NH1" <-> "NH2" Residue "R TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 137": "OD1" <-> "OD2" Residue "R PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 197": "OD1" <-> "OD2" Residue "R ASP 199": "OD1" <-> "OD2" Residue "R TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 218": "OE1" <-> "OE2" Residue "S PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 115": "OE1" <-> "OE2" Residue "S ARG 120": "NH1" <-> "NH2" Residue "S TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 137": "OD1" <-> "OD2" Residue "S PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 197": "OD1" <-> "OD2" Residue "S ASP 199": "OD1" <-> "OD2" Residue "S TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 218": "OE1" <-> "OE2" Residue "T PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 115": "OE1" <-> "OE2" Residue "T ARG 120": "NH1" <-> "NH2" Residue "T TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 137": "OD1" <-> "OD2" Residue "T PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 197": "OD1" <-> "OD2" Residue "T ASP 199": "OD1" <-> "OD2" Residue "T TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 218": "OE1" <-> "OE2" Residue "U PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 115": "OE1" <-> "OE2" Residue "U ARG 120": "NH1" <-> "NH2" Residue "U TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 137": "OD1" <-> "OD2" Residue "U PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 197": "OD1" <-> "OD2" Residue "U ASP 199": "OD1" <-> "OD2" Residue "U TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 218": "OE1" <-> "OE2" Residue "V PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 115": "OE1" <-> "OE2" Residue "V ARG 120": "NH1" <-> "NH2" Residue "V TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 137": "OD1" <-> "OD2" Residue "V PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 197": "OD1" <-> "OD2" Residue "V ASP 199": "OD1" <-> "OD2" Residue "V TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 218": "OE1" <-> "OE2" Residue "W PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 115": "OE1" <-> "OE2" Residue "W ARG 120": "NH1" <-> "NH2" Residue "W TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 137": "OD1" <-> "OD2" Residue "W PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 197": "OD1" <-> "OD2" Residue "W ASP 199": "OD1" <-> "OD2" Residue "W TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 218": "OE1" <-> "OE2" Residue "X PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 115": "OE1" <-> "OE2" Residue "X ARG 120": "NH1" <-> "NH2" Residue "X TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 137": "OD1" <-> "OD2" Residue "X PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 197": "OD1" <-> "OD2" Residue "X ASP 199": "OD1" <-> "OD2" Residue "X TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 218": "OE1" <-> "OE2" Residue "Y PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 115": "OE1" <-> "OE2" Residue "Y ARG 120": "NH1" <-> "NH2" Residue "Y TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 137": "OD1" <-> "OD2" Residue "Y PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 197": "OD1" <-> "OD2" Residue "Y ASP 199": "OD1" <-> "OD2" Residue "Y TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 218": "OE1" <-> "OE2" Residue "Z PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 115": "OE1" <-> "OE2" Residue "Z ARG 120": "NH1" <-> "NH2" Residue "Z TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 137": "OD1" <-> "OD2" Residue "Z PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 197": "OD1" <-> "OD2" Residue "Z ASP 199": "OD1" <-> "OD2" Residue "Z TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 218": "OE1" <-> "OE2" Residue "0 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 115": "OE1" <-> "OE2" Residue "0 ARG 120": "NH1" <-> "NH2" Residue "0 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 137": "OD1" <-> "OD2" Residue "0 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 ASP 197": "OD1" <-> "OD2" Residue "0 ASP 199": "OD1" <-> "OD2" Residue "0 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "0 GLU 218": "OE1" <-> "OE2" Residue "1 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 115": "OE1" <-> "OE2" Residue "1 ARG 120": "NH1" <-> "NH2" Residue "1 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 137": "OD1" <-> "OD2" Residue "1 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 197": "OD1" <-> "OD2" Residue "1 ASP 199": "OD1" <-> "OD2" Residue "1 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 218": "OE1" <-> "OE2" Residue "2 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 115": "OE1" <-> "OE2" Residue "2 ARG 120": "NH1" <-> "NH2" Residue "2 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 137": "OD1" <-> "OD2" Residue "2 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 197": "OD1" <-> "OD2" Residue "2 ASP 199": "OD1" <-> "OD2" Residue "2 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 218": "OE1" <-> "OE2" Residue "3 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 115": "OE1" <-> "OE2" Residue "3 ARG 120": "NH1" <-> "NH2" Residue "3 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 137": "OD1" <-> "OD2" Residue "3 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 197": "OD1" <-> "OD2" Residue "3 ASP 199": "OD1" <-> "OD2" Residue "3 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 218": "OE1" <-> "OE2" Residue "4 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 115": "OE1" <-> "OE2" Residue "4 ARG 120": "NH1" <-> "NH2" Residue "4 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 137": "OD1" <-> "OD2" Residue "4 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 197": "OD1" <-> "OD2" Residue "4 ASP 199": "OD1" <-> "OD2" Residue "4 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 218": "OE1" <-> "OE2" Residue "5 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 115": "OE1" <-> "OE2" Residue "5 ARG 120": "NH1" <-> "NH2" Residue "5 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 137": "OD1" <-> "OD2" Residue "5 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ASP 197": "OD1" <-> "OD2" Residue "5 ASP 199": "OD1" <-> "OD2" Residue "5 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 218": "OE1" <-> "OE2" Residue "6 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 115": "OE1" <-> "OE2" Residue "6 ARG 120": "NH1" <-> "NH2" Residue "6 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 137": "OD1" <-> "OD2" Residue "6 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 197": "OD1" <-> "OD2" Residue "6 ASP 199": "OD1" <-> "OD2" Residue "6 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 218": "OE1" <-> "OE2" Residue "7 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 115": "OE1" <-> "OE2" Residue "7 ARG 120": "NH1" <-> "NH2" Residue "7 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 137": "OD1" <-> "OD2" Residue "7 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 197": "OD1" <-> "OD2" Residue "7 ASP 199": "OD1" <-> "OD2" Residue "7 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 218": "OE1" <-> "OE2" Residue "8 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 115": "OE1" <-> "OE2" Residue "8 ARG 120": "NH1" <-> "NH2" Residue "8 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 137": "OD1" <-> "OD2" Residue "8 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ASP 197": "OD1" <-> "OD2" Residue "8 ASP 199": "OD1" <-> "OD2" Residue "8 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 GLU 218": "OE1" <-> "OE2" Residue "9 PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 115": "OE1" <-> "OE2" Residue "9 ARG 120": "NH1" <-> "NH2" Residue "9 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 137": "OD1" <-> "OD2" Residue "9 PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ASP 197": "OD1" <-> "OD2" Residue "9 ASP 199": "OD1" <-> "OD2" Residue "9 TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 218": "OE1" <-> "OE2" Residue "b PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 115": "OE1" <-> "OE2" Residue "b ARG 120": "NH1" <-> "NH2" Residue "b TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 137": "OD1" <-> "OD2" Residue "b PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 197": "OD1" <-> "OD2" Residue "b ASP 199": "OD1" <-> "OD2" Residue "b TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 218": "OE1" <-> "OE2" Residue "c PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 115": "OE1" <-> "OE2" Residue "c ARG 120": "NH1" <-> "NH2" Residue "c TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 137": "OD1" <-> "OD2" Residue "c PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 197": "OD1" <-> "OD2" Residue "c ASP 199": "OD1" <-> "OD2" Residue "c TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 218": "OE1" <-> "OE2" Residue "d PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 115": "OE1" <-> "OE2" Residue "d ARG 120": "NH1" <-> "NH2" Residue "d TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 137": "OD1" <-> "OD2" Residue "d PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 197": "OD1" <-> "OD2" Residue "d ASP 199": "OD1" <-> "OD2" Residue "d TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 218": "OE1" <-> "OE2" Residue "e PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 115": "OE1" <-> "OE2" Residue "e ARG 120": "NH1" <-> "NH2" Residue "e TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 137": "OD1" <-> "OD2" Residue "e PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 197": "OD1" <-> "OD2" Residue "e ASP 199": "OD1" <-> "OD2" Residue "e TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 218": "OE1" <-> "OE2" Residue "f PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 115": "OE1" <-> "OE2" Residue "f ARG 120": "NH1" <-> "NH2" Residue "f TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 137": "OD1" <-> "OD2" Residue "f PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 197": "OD1" <-> "OD2" Residue "f ASP 199": "OD1" <-> "OD2" Residue "f TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 218": "OE1" <-> "OE2" Residue "g PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 115": "OE1" <-> "OE2" Residue "g ARG 120": "NH1" <-> "NH2" Residue "g TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 137": "OD1" <-> "OD2" Residue "g PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 197": "OD1" <-> "OD2" Residue "g ASP 199": "OD1" <-> "OD2" Residue "g TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 218": "OE1" <-> "OE2" Residue "h PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 115": "OE1" <-> "OE2" Residue "h ARG 120": "NH1" <-> "NH2" Residue "h TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 137": "OD1" <-> "OD2" Residue "h PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 197": "OD1" <-> "OD2" Residue "h ASP 199": "OD1" <-> "OD2" Residue "h TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 218": "OE1" <-> "OE2" Residue "i PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 115": "OE1" <-> "OE2" Residue "i ARG 120": "NH1" <-> "NH2" Residue "i TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 137": "OD1" <-> "OD2" Residue "i PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 197": "OD1" <-> "OD2" Residue "i ASP 199": "OD1" <-> "OD2" Residue "i TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 218": "OE1" <-> "OE2" Residue "j PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 115": "OE1" <-> "OE2" Residue "j ARG 120": "NH1" <-> "NH2" Residue "j TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 137": "OD1" <-> "OD2" Residue "j PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 197": "OD1" <-> "OD2" Residue "j ASP 199": "OD1" <-> "OD2" Residue "j TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 218": "OE1" <-> "OE2" Residue "k PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 115": "OE1" <-> "OE2" Residue "k ARG 120": "NH1" <-> "NH2" Residue "k TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 137": "OD1" <-> "OD2" Residue "k PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 197": "OD1" <-> "OD2" Residue "k ASP 199": "OD1" <-> "OD2" Residue "k TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 218": "OE1" <-> "OE2" Residue "l PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 115": "OE1" <-> "OE2" Residue "l ARG 120": "NH1" <-> "NH2" Residue "l TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 137": "OD1" <-> "OD2" Residue "l PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 197": "OD1" <-> "OD2" Residue "l ASP 199": "OD1" <-> "OD2" Residue "l TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 218": "OE1" <-> "OE2" Residue "m PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 115": "OE1" <-> "OE2" Residue "m ARG 120": "NH1" <-> "NH2" Residue "m TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 137": "OD1" <-> "OD2" Residue "m PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 197": "OD1" <-> "OD2" Residue "m ASP 199": "OD1" <-> "OD2" Residue "m TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 218": "OE1" <-> "OE2" Residue "n PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 115": "OE1" <-> "OE2" Residue "n ARG 120": "NH1" <-> "NH2" Residue "n TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 137": "OD1" <-> "OD2" Residue "n PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 197": "OD1" <-> "OD2" Residue "n ASP 199": "OD1" <-> "OD2" Residue "n TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 218": "OE1" <-> "OE2" Residue "o PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 115": "OE1" <-> "OE2" Residue "o ARG 120": "NH1" <-> "NH2" Residue "o TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 137": "OD1" <-> "OD2" Residue "o PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 197": "OD1" <-> "OD2" Residue "o ASP 199": "OD1" <-> "OD2" Residue "o TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 218": "OE1" <-> "OE2" Residue "p PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 115": "OE1" <-> "OE2" Residue "p ARG 120": "NH1" <-> "NH2" Residue "p TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 137": "OD1" <-> "OD2" Residue "p PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 197": "OD1" <-> "OD2" Residue "p ASP 199": "OD1" <-> "OD2" Residue "p TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 218": "OE1" <-> "OE2" Residue "q PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 115": "OE1" <-> "OE2" Residue "q ARG 120": "NH1" <-> "NH2" Residue "q TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 137": "OD1" <-> "OD2" Residue "q PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 197": "OD1" <-> "OD2" Residue "q ASP 199": "OD1" <-> "OD2" Residue "q TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 218": "OE1" <-> "OE2" Residue "r PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 115": "OE1" <-> "OE2" Residue "r ARG 120": "NH1" <-> "NH2" Residue "r TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 137": "OD1" <-> "OD2" Residue "r PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 197": "OD1" <-> "OD2" Residue "r ASP 199": "OD1" <-> "OD2" Residue "r TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 218": "OE1" <-> "OE2" Residue "s PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 115": "OE1" <-> "OE2" Residue "s ARG 120": "NH1" <-> "NH2" Residue "s TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 137": "OD1" <-> "OD2" Residue "s PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 197": "OD1" <-> "OD2" Residue "s ASP 199": "OD1" <-> "OD2" Residue "s TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 218": "OE1" <-> "OE2" Residue "t PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 115": "OE1" <-> "OE2" Residue "t ARG 120": "NH1" <-> "NH2" Residue "t TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 137": "OD1" <-> "OD2" Residue "t PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 197": "OD1" <-> "OD2" Residue "t ASP 199": "OD1" <-> "OD2" Residue "t TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 218": "OE1" <-> "OE2" Residue "u PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 115": "OE1" <-> "OE2" Residue "u ARG 120": "NH1" <-> "NH2" Residue "u TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 137": "OD1" <-> "OD2" Residue "u PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 197": "OD1" <-> "OD2" Residue "u ASP 199": "OD1" <-> "OD2" Residue "u TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 218": "OE1" <-> "OE2" Residue "v PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 115": "OE1" <-> "OE2" Residue "v ARG 120": "NH1" <-> "NH2" Residue "v TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 137": "OD1" <-> "OD2" Residue "v PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 197": "OD1" <-> "OD2" Residue "v ASP 199": "OD1" <-> "OD2" Residue "v TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 218": "OE1" <-> "OE2" Residue "w PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 115": "OE1" <-> "OE2" Residue "w ARG 120": "NH1" <-> "NH2" Residue "w TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 137": "OD1" <-> "OD2" Residue "w PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 197": "OD1" <-> "OD2" Residue "w ASP 199": "OD1" <-> "OD2" Residue "w TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w GLU 218": "OE1" <-> "OE2" Residue "x PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 115": "OE1" <-> "OE2" Residue "x ARG 120": "NH1" <-> "NH2" Residue "x TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 137": "OD1" <-> "OD2" Residue "x PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 197": "OD1" <-> "OD2" Residue "x ASP 199": "OD1" <-> "OD2" Residue "x TYR 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 218": "OE1" <-> "OE2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 80520 Number of models: 1 Model: "" Number of chains: 60 Chain: "a" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU a 236 " pdbres="HOH a 301 " Not linked: pdbres="HOH a 301 " pdbres="HOH a 302 " Not linked: pdbres="HOH a 302 " pdbres="HOH a 303 " Not linked: pdbres="HOH a 303 " pdbres="HOH a 304 " Not linked: pdbres="HOH a 304 " pdbres="HOH a 305 " ... (remaining 25 not shown) Chain: "A" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU A 236 " pdbres="HOH A 301 " Not linked: pdbres="HOH A 301 " pdbres="HOH A 302 " Not linked: pdbres="HOH A 302 " pdbres="HOH A 303 " Not linked: pdbres="HOH A 303 " pdbres="HOH A 304 " Not linked: pdbres="HOH A 304 " pdbres="HOH A 305 " ... (remaining 25 not shown) Chain: "B" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU B 236 " pdbres="HOH B 301 " Not linked: pdbres="HOH B 301 " pdbres="HOH B 302 " Not linked: pdbres="HOH B 302 " pdbres="HOH B 303 " Not linked: pdbres="HOH B 303 " pdbres="HOH B 304 " Not linked: pdbres="HOH B 304 " pdbres="HOH B 305 " ... (remaining 25 not shown) Chain: "C" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU C 236 " pdbres="HOH C 301 " Not linked: pdbres="HOH C 301 " pdbres="HOH C 302 " Not linked: pdbres="HOH C 302 " pdbres="HOH C 303 " Not linked: pdbres="HOH C 303 " pdbres="HOH C 304 " Not linked: pdbres="HOH C 304 " pdbres="HOH C 305 " ... (remaining 25 not shown) Chain: "D" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU D 236 " pdbres="HOH D 301 " Not linked: pdbres="HOH D 301 " pdbres="HOH D 302 " Not linked: pdbres="HOH D 302 " pdbres="HOH D 303 " Not linked: pdbres="HOH D 303 " pdbres="HOH D 304 " Not linked: pdbres="HOH D 304 " pdbres="HOH D 305 " ... (remaining 25 not shown) Chain: "E" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU E 236 " pdbres="HOH E 301 " Not linked: pdbres="HOH E 301 " pdbres="HOH E 302 " Not linked: pdbres="HOH E 302 " pdbres="HOH E 303 " Not linked: pdbres="HOH E 303 " pdbres="HOH E 304 " Not linked: pdbres="HOH E 304 " pdbres="HOH E 305 " ... (remaining 25 not shown) Chain: "F" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU F 236 " pdbres="HOH F 301 " Not linked: pdbres="HOH F 301 " pdbres="HOH F 302 " Not linked: pdbres="HOH F 302 " pdbres="HOH F 303 " Not linked: pdbres="HOH F 303 " pdbres="HOH F 304 " Not linked: pdbres="HOH F 304 " pdbres="HOH F 305 " ... (remaining 25 not shown) Chain: "G" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU G 236 " pdbres="HOH G 301 " Not linked: pdbres="HOH G 301 " pdbres="HOH G 302 " Not linked: pdbres="HOH G 302 " pdbres="HOH G 303 " Not linked: pdbres="HOH G 303 " pdbres="HOH G 304 " Not linked: pdbres="HOH G 304 " pdbres="HOH G 305 " ... (remaining 25 not shown) Chain: "H" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU H 236 " pdbres="HOH H 301 " Not linked: pdbres="HOH H 301 " pdbres="HOH H 302 " Not linked: pdbres="HOH H 302 " pdbres="HOH H 303 " Not linked: pdbres="HOH H 303 " pdbres="HOH H 304 " Not linked: pdbres="HOH H 304 " pdbres="HOH H 305 " ... (remaining 25 not shown) Chain: "I" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU I 236 " pdbres="HOH I 301 " Not linked: pdbres="HOH I 301 " pdbres="HOH I 302 " Not linked: pdbres="HOH I 302 " pdbres="HOH I 303 " Not linked: pdbres="HOH I 303 " pdbres="HOH I 304 " Not linked: pdbres="HOH I 304 " pdbres="HOH I 305 " ... (remaining 25 not shown) Chain: "J" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU J 236 " pdbres="HOH J 301 " Not linked: pdbres="HOH J 301 " pdbres="HOH J 302 " Not linked: pdbres="HOH J 302 " pdbres="HOH J 303 " Not linked: pdbres="HOH J 303 " pdbres="HOH J 304 " Not linked: pdbres="HOH J 304 " pdbres="HOH J 305 " ... (remaining 25 not shown) Chain: "K" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU K 236 " pdbres="HOH K 301 " Not linked: pdbres="HOH K 301 " pdbres="HOH K 302 " Not linked: pdbres="HOH K 302 " pdbres="HOH K 303 " Not linked: pdbres="HOH K 303 " pdbres="HOH K 304 " Not linked: pdbres="HOH K 304 " pdbres="HOH K 305 " ... (remaining 25 not shown) Chain: "L" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU L 236 " pdbres="HOH L 301 " Not linked: pdbres="HOH L 301 " pdbres="HOH L 302 " Not linked: pdbres="HOH L 302 " pdbres="HOH L 303 " Not linked: pdbres="HOH L 303 " pdbres="HOH L 304 " Not linked: pdbres="HOH L 304 " pdbres="HOH L 305 " ... (remaining 25 not shown) Chain: "M" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU M 236 " pdbres="HOH M 301 " Not linked: pdbres="HOH M 301 " pdbres="HOH M 302 " Not linked: pdbres="HOH M 302 " pdbres="HOH M 303 " Not linked: pdbres="HOH M 303 " pdbres="HOH M 304 " Not linked: pdbres="HOH M 304 " pdbres="HOH M 305 " ... (remaining 25 not shown) Chain: "N" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU N 236 " pdbres="HOH N 301 " Not linked: pdbres="HOH N 301 " pdbres="HOH N 302 " Not linked: pdbres="HOH N 302 " pdbres="HOH N 303 " Not linked: pdbres="HOH N 303 " pdbres="HOH N 304 " Not linked: pdbres="HOH N 304 " pdbres="HOH N 305 " ... (remaining 25 not shown) Chain: "O" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU O 236 " pdbres="HOH O 301 " Not linked: pdbres="HOH O 301 " pdbres="HOH O 302 " Not linked: pdbres="HOH O 302 " pdbres="HOH O 303 " Not linked: pdbres="HOH O 303 " pdbres="HOH O 304 " Not linked: pdbres="HOH O 304 " pdbres="HOH O 305 " ... (remaining 25 not shown) Chain: "P" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU P 236 " pdbres="HOH P 301 " Not linked: pdbres="HOH P 301 " pdbres="HOH P 302 " Not linked: pdbres="HOH P 302 " pdbres="HOH P 303 " Not linked: pdbres="HOH P 303 " pdbres="HOH P 304 " Not linked: pdbres="HOH P 304 " pdbres="HOH P 305 " ... (remaining 25 not shown) Chain: "Q" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU Q 236 " pdbres="HOH Q 301 " Not linked: pdbres="HOH Q 301 " pdbres="HOH Q 302 " Not linked: pdbres="HOH Q 302 " pdbres="HOH Q 303 " Not linked: pdbres="HOH Q 303 " pdbres="HOH Q 304 " Not linked: pdbres="HOH Q 304 " pdbres="HOH Q 305 " ... (remaining 25 not shown) Chain: "R" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU R 236 " pdbres="HOH R 301 " Not linked: pdbres="HOH R 301 " pdbres="HOH R 302 " Not linked: pdbres="HOH R 302 " pdbres="HOH R 303 " Not linked: pdbres="HOH R 303 " pdbres="HOH R 304 " Not linked: pdbres="HOH R 304 " pdbres="HOH R 305 " ... (remaining 25 not shown) Chain: "S" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU S 236 " pdbres="HOH S 301 " Not linked: pdbres="HOH S 301 " pdbres="HOH S 302 " Not linked: pdbres="HOH S 302 " pdbres="HOH S 303 " Not linked: pdbres="HOH S 303 " pdbres="HOH S 304 " Not linked: pdbres="HOH S 304 " pdbres="HOH S 305 " ... (remaining 25 not shown) Chain: "T" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU T 236 " pdbres="HOH T 301 " Not linked: pdbres="HOH T 301 " pdbres="HOH T 302 " Not linked: pdbres="HOH T 302 " pdbres="HOH T 303 " Not linked: pdbres="HOH T 303 " pdbres="HOH T 304 " Not linked: pdbres="HOH T 304 " pdbres="HOH T 305 " ... (remaining 25 not shown) Chain: "U" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU U 236 " pdbres="HOH U 301 " Not linked: pdbres="HOH U 301 " pdbres="HOH U 302 " Not linked: pdbres="HOH U 302 " pdbres="HOH U 303 " Not linked: pdbres="HOH U 303 " pdbres="HOH U 304 " Not linked: pdbres="HOH U 304 " pdbres="HOH U 305 " ... (remaining 25 not shown) Chain: "V" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU V 236 " pdbres="HOH V 301 " Not linked: pdbres="HOH V 301 " pdbres="HOH V 302 " Not linked: pdbres="HOH V 302 " pdbres="HOH V 303 " Not linked: pdbres="HOH V 303 " pdbres="HOH V 304 " Not linked: pdbres="HOH V 304 " pdbres="HOH V 305 " ... (remaining 25 not shown) Chain: "W" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU W 236 " pdbres="HOH W 301 " Not linked: pdbres="HOH W 301 " pdbres="HOH W 302 " Not linked: pdbres="HOH W 302 " pdbres="HOH W 303 " Not linked: pdbres="HOH W 303 " pdbres="HOH W 304 " Not linked: pdbres="HOH W 304 " pdbres="HOH W 305 " ... (remaining 25 not shown) Chain: "X" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU X 236 " pdbres="HOH X 301 " Not linked: pdbres="HOH X 301 " pdbres="HOH X 302 " Not linked: pdbres="HOH X 302 " pdbres="HOH X 303 " Not linked: pdbres="HOH X 303 " pdbres="HOH X 304 " Not linked: pdbres="HOH X 304 " pdbres="HOH X 305 " ... (remaining 25 not shown) Chain: "Y" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU Y 236 " pdbres="HOH Y 301 " Not linked: pdbres="HOH Y 301 " pdbres="HOH Y 302 " Not linked: pdbres="HOH Y 302 " pdbres="HOH Y 303 " Not linked: pdbres="HOH Y 303 " pdbres="HOH Y 304 " Not linked: pdbres="HOH Y 304 " pdbres="HOH Y 305 " ... (remaining 25 not shown) Chain: "Z" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU Z 236 " pdbres="HOH Z 301 " Not linked: pdbres="HOH Z 301 " pdbres="HOH Z 302 " Not linked: pdbres="HOH Z 302 " pdbres="HOH Z 303 " Not linked: pdbres="HOH Z 303 " pdbres="HOH Z 304 " Not linked: pdbres="HOH Z 304 " pdbres="HOH Z 305 " ... (remaining 25 not shown) Chain: "0" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 0 236 " pdbres="HOH 0 301 " Not linked: pdbres="HOH 0 301 " pdbres="HOH 0 302 " Not linked: pdbres="HOH 0 302 " pdbres="HOH 0 303 " Not linked: pdbres="HOH 0 303 " pdbres="HOH 0 304 " Not linked: pdbres="HOH 0 304 " pdbres="HOH 0 305 " ... (remaining 25 not shown) Chain: "1" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 1 236 " pdbres="HOH 1 301 " Not linked: pdbres="HOH 1 301 " pdbres="HOH 1 302 " Not linked: pdbres="HOH 1 302 " pdbres="HOH 1 303 " Not linked: pdbres="HOH 1 303 " pdbres="HOH 1 304 " Not linked: pdbres="HOH 1 304 " pdbres="HOH 1 305 " ... (remaining 25 not shown) Chain: "2" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 2 236 " pdbres="HOH 2 301 " Not linked: pdbres="HOH 2 301 " pdbres="HOH 2 302 " Not linked: pdbres="HOH 2 302 " pdbres="HOH 2 303 " Not linked: pdbres="HOH 2 303 " pdbres="HOH 2 304 " Not linked: pdbres="HOH 2 304 " pdbres="HOH 2 305 " ... (remaining 25 not shown) Chain: "3" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 3 236 " pdbres="HOH 3 301 " Not linked: pdbres="HOH 3 301 " pdbres="HOH 3 302 " Not linked: pdbres="HOH 3 302 " pdbres="HOH 3 303 " Not linked: pdbres="HOH 3 303 " pdbres="HOH 3 304 " Not linked: pdbres="HOH 3 304 " pdbres="HOH 3 305 " ... (remaining 25 not shown) Chain: "4" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 4 236 " pdbres="HOH 4 301 " Not linked: pdbres="HOH 4 301 " pdbres="HOH 4 302 " Not linked: pdbres="HOH 4 302 " pdbres="HOH 4 303 " Not linked: pdbres="HOH 4 303 " pdbres="HOH 4 304 " Not linked: pdbres="HOH 4 304 " pdbres="HOH 4 305 " ... (remaining 25 not shown) Chain: "5" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 5 236 " pdbres="HOH 5 301 " Not linked: pdbres="HOH 5 301 " pdbres="HOH 5 302 " Not linked: pdbres="HOH 5 302 " pdbres="HOH 5 303 " Not linked: pdbres="HOH 5 303 " pdbres="HOH 5 304 " Not linked: pdbres="HOH 5 304 " pdbres="HOH 5 305 " ... (remaining 25 not shown) Chain: "6" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 6 236 " pdbres="HOH 6 301 " Not linked: pdbres="HOH 6 301 " pdbres="HOH 6 302 " Not linked: pdbres="HOH 6 302 " pdbres="HOH 6 303 " Not linked: pdbres="HOH 6 303 " pdbres="HOH 6 304 " Not linked: pdbres="HOH 6 304 " pdbres="HOH 6 305 " ... (remaining 25 not shown) Chain: "7" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 7 236 " pdbres="HOH 7 301 " Not linked: pdbres="HOH 7 301 " pdbres="HOH 7 302 " Not linked: pdbres="HOH 7 302 " pdbres="HOH 7 303 " Not linked: pdbres="HOH 7 303 " pdbres="HOH 7 304 " Not linked: pdbres="HOH 7 304 " pdbres="HOH 7 305 " ... (remaining 25 not shown) Chain: "8" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 8 236 " pdbres="HOH 8 301 " Not linked: pdbres="HOH 8 301 " pdbres="HOH 8 302 " Not linked: pdbres="HOH 8 302 " pdbres="HOH 8 303 " Not linked: pdbres="HOH 8 303 " pdbres="HOH 8 304 " Not linked: pdbres="HOH 8 304 " pdbres="HOH 8 305 " ... (remaining 25 not shown) Chain: "9" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU 9 236 " pdbres="HOH 9 301 " Not linked: pdbres="HOH 9 301 " pdbres="HOH 9 302 " Not linked: pdbres="HOH 9 302 " pdbres="HOH 9 303 " Not linked: pdbres="HOH 9 303 " pdbres="HOH 9 304 " Not linked: pdbres="HOH 9 304 " pdbres="HOH 9 305 " ... (remaining 25 not shown) Chain: "b" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU b 236 " pdbres="HOH b 301 " Not linked: pdbres="HOH b 301 " pdbres="HOH b 302 " Not linked: pdbres="HOH b 302 " pdbres="HOH b 303 " Not linked: pdbres="HOH b 303 " pdbres="HOH b 304 " Not linked: pdbres="HOH b 304 " pdbres="HOH b 305 " ... (remaining 25 not shown) Chain: "c" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU c 236 " pdbres="HOH c 301 " Not linked: pdbres="HOH c 301 " pdbres="HOH c 302 " Not linked: pdbres="HOH c 302 " pdbres="HOH c 303 " Not linked: pdbres="HOH c 303 " pdbres="HOH c 304 " Not linked: pdbres="HOH c 304 " pdbres="HOH c 305 " ... (remaining 25 not shown) Chain: "d" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU d 236 " pdbres="HOH d 301 " Not linked: pdbres="HOH d 301 " pdbres="HOH d 302 " Not linked: pdbres="HOH d 302 " pdbres="HOH d 303 " Not linked: pdbres="HOH d 303 " pdbres="HOH d 304 " Not linked: pdbres="HOH d 304 " pdbres="HOH d 305 " ... (remaining 25 not shown) Chain: "e" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU e 236 " pdbres="HOH e 301 " Not linked: pdbres="HOH e 301 " pdbres="HOH e 302 " Not linked: pdbres="HOH e 302 " pdbres="HOH e 303 " Not linked: pdbres="HOH e 303 " pdbres="HOH e 304 " Not linked: pdbres="HOH e 304 " pdbres="HOH e 305 " ... (remaining 25 not shown) Chain: "f" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU f 236 " pdbres="HOH f 301 " Not linked: pdbres="HOH f 301 " pdbres="HOH f 302 " Not linked: pdbres="HOH f 302 " pdbres="HOH f 303 " Not linked: pdbres="HOH f 303 " pdbres="HOH f 304 " Not linked: pdbres="HOH f 304 " pdbres="HOH f 305 " ... (remaining 25 not shown) Chain: "g" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU g 236 " pdbres="HOH g 301 " Not linked: pdbres="HOH g 301 " pdbres="HOH g 302 " Not linked: pdbres="HOH g 302 " pdbres="HOH g 303 " Not linked: pdbres="HOH g 303 " pdbres="HOH g 304 " Not linked: pdbres="HOH g 304 " pdbres="HOH g 305 " ... (remaining 25 not shown) Chain: "h" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU h 236 " pdbres="HOH h 301 " Not linked: pdbres="HOH h 301 " pdbres="HOH h 302 " Not linked: pdbres="HOH h 302 " pdbres="HOH h 303 " Not linked: pdbres="HOH h 303 " pdbres="HOH h 304 " Not linked: pdbres="HOH h 304 " pdbres="HOH h 305 " ... (remaining 25 not shown) Chain: "i" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU i 236 " pdbres="HOH i 301 " Not linked: pdbres="HOH i 301 " pdbres="HOH i 302 " Not linked: pdbres="HOH i 302 " pdbres="HOH i 303 " Not linked: pdbres="HOH i 303 " pdbres="HOH i 304 " Not linked: pdbres="HOH i 304 " pdbres="HOH i 305 " ... (remaining 25 not shown) Chain: "j" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU j 236 " pdbres="HOH j 301 " Not linked: pdbres="HOH j 301 " pdbres="HOH j 302 " Not linked: pdbres="HOH j 302 " pdbres="HOH j 303 " Not linked: pdbres="HOH j 303 " pdbres="HOH j 304 " Not linked: pdbres="HOH j 304 " pdbres="HOH j 305 " ... (remaining 25 not shown) Chain: "k" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU k 236 " pdbres="HOH k 301 " Not linked: pdbres="HOH k 301 " pdbres="HOH k 302 " Not linked: pdbres="HOH k 302 " pdbres="HOH k 303 " Not linked: pdbres="HOH k 303 " pdbres="HOH k 304 " Not linked: pdbres="HOH k 304 " pdbres="HOH k 305 " ... (remaining 25 not shown) Chain: "l" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU l 236 " pdbres="HOH l 301 " Not linked: pdbres="HOH l 301 " pdbres="HOH l 302 " Not linked: pdbres="HOH l 302 " pdbres="HOH l 303 " Not linked: pdbres="HOH l 303 " pdbres="HOH l 304 " Not linked: pdbres="HOH l 304 " pdbres="HOH l 305 " ... (remaining 25 not shown) Chain: "m" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU m 236 " pdbres="HOH m 301 " Not linked: pdbres="HOH m 301 " pdbres="HOH m 302 " Not linked: pdbres="HOH m 302 " pdbres="HOH m 303 " Not linked: pdbres="HOH m 303 " pdbres="HOH m 304 " Not linked: pdbres="HOH m 304 " pdbres="HOH m 305 " ... (remaining 25 not shown) Chain: "n" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU n 236 " pdbres="HOH n 301 " Not linked: pdbres="HOH n 301 " pdbres="HOH n 302 " Not linked: pdbres="HOH n 302 " pdbres="HOH n 303 " Not linked: pdbres="HOH n 303 " pdbres="HOH n 304 " Not linked: pdbres="HOH n 304 " pdbres="HOH n 305 " ... (remaining 25 not shown) Chain: "o" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU o 236 " pdbres="HOH o 301 " Not linked: pdbres="HOH o 301 " pdbres="HOH o 302 " Not linked: pdbres="HOH o 302 " pdbres="HOH o 303 " Not linked: pdbres="HOH o 303 " pdbres="HOH o 304 " Not linked: pdbres="HOH o 304 " pdbres="HOH o 305 " ... (remaining 25 not shown) Chain: "p" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU p 236 " pdbres="HOH p 301 " Not linked: pdbres="HOH p 301 " pdbres="HOH p 302 " Not linked: pdbres="HOH p 302 " pdbres="HOH p 303 " Not linked: pdbres="HOH p 303 " pdbres="HOH p 304 " Not linked: pdbres="HOH p 304 " pdbres="HOH p 305 " ... (remaining 25 not shown) Chain: "q" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU q 236 " pdbres="HOH q 301 " Not linked: pdbres="HOH q 301 " pdbres="HOH q 302 " Not linked: pdbres="HOH q 302 " pdbres="HOH q 303 " Not linked: pdbres="HOH q 303 " pdbres="HOH q 304 " Not linked: pdbres="HOH q 304 " pdbres="HOH q 305 " ... (remaining 25 not shown) Chain: "r" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU r 236 " pdbres="HOH r 301 " Not linked: pdbres="HOH r 301 " pdbres="HOH r 302 " Not linked: pdbres="HOH r 302 " pdbres="HOH r 303 " Not linked: pdbres="HOH r 303 " pdbres="HOH r 304 " Not linked: pdbres="HOH r 304 " pdbres="HOH r 305 " ... (remaining 25 not shown) Chain: "s" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU s 236 " pdbres="HOH s 301 " Not linked: pdbres="HOH s 301 " pdbres="HOH s 302 " Not linked: pdbres="HOH s 302 " pdbres="HOH s 303 " Not linked: pdbres="HOH s 303 " pdbres="HOH s 304 " Not linked: pdbres="HOH s 304 " pdbres="HOH s 305 " ... (remaining 25 not shown) Chain: "t" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU t 236 " pdbres="HOH t 301 " Not linked: pdbres="HOH t 301 " pdbres="HOH t 302 " Not linked: pdbres="HOH t 302 " pdbres="HOH t 303 " Not linked: pdbres="HOH t 303 " pdbres="HOH t 304 " Not linked: pdbres="HOH t 304 " pdbres="HOH t 305 " ... (remaining 25 not shown) Chain: "u" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU u 236 " pdbres="HOH u 301 " Not linked: pdbres="HOH u 301 " pdbres="HOH u 302 " Not linked: pdbres="HOH u 302 " pdbres="HOH u 303 " Not linked: pdbres="HOH u 303 " pdbres="HOH u 304 " Not linked: pdbres="HOH u 304 " pdbres="HOH u 305 " ... (remaining 25 not shown) Chain: "v" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU v 236 " pdbres="HOH v 301 " Not linked: pdbres="HOH v 301 " pdbres="HOH v 302 " Not linked: pdbres="HOH v 302 " pdbres="HOH v 303 " Not linked: pdbres="HOH v 303 " pdbres="HOH v 304 " Not linked: pdbres="HOH v 304 " pdbres="HOH v 305 " ... (remaining 25 not shown) Chain: "w" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU w 236 " pdbres="HOH w 301 " Not linked: pdbres="HOH w 301 " pdbres="HOH w 302 " Not linked: pdbres="HOH w 302 " pdbres="HOH w 303 " Not linked: pdbres="HOH w 303 " pdbres="HOH w 304 " Not linked: pdbres="HOH w 304 " pdbres="HOH w 305 " ... (remaining 25 not shown) Chain: "x" Number of atoms: 1342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1342 Classifications: {'peptide': 167, 'water': 30} Link IDs: {'PTRANS': 11, 'TRANS': 155, None: 30} Not linked: pdbres="LEU x 236 " pdbres="HOH x 301 " Not linked: pdbres="HOH x 301 " pdbres="HOH x 302 " Not linked: pdbres="HOH x 302 " pdbres="HOH x 303 " Not linked: pdbres="HOH x 303 " pdbres="HOH x 304 " Not linked: pdbres="HOH x 304 " pdbres="HOH x 305 " ... (remaining 25 not shown) Time building chain proxies: 33.75, per 1000 atoms: 0.42 Number of scatterers: 80520 At special positions: 0 Unit cell: (243.065, 243.065, 243.065, 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 360 16.00 O 16200 8.00 N 13320 7.00 C 50640 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: 21.25 Conformation dependent library (CDL) restraints added in 10.4 seconds 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 18360 Finding SS restraints... Secondary structure from input PDB file: 180 helices and 300 sheets defined 9.6% alpha, 35.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.75 Creating SS restraints... Processing helix chain 'a' and resid 100 through 105 Processing helix chain 'a' and resid 184 through 188 Processing helix chain 'a' and resid 228 through 232 Processing helix chain 'A' and resid 100 through 105 Processing helix chain 'A' and resid 184 through 188 Processing helix chain 'A' and resid 228 through 232 Processing helix chain 'B' and resid 100 through 105 Processing helix chain 'B' and resid 184 through 188 Processing helix chain 'B' and resid 228 through 232 Processing helix chain 'C' and resid 100 through 105 Processing helix chain 'C' and resid 184 through 188 Processing helix chain 'C' and resid 228 through 232 Processing helix chain 'D' and resid 100 through 105 Processing helix chain 'D' and resid 184 through 188 Processing helix chain 'D' and resid 228 through 232 Processing helix chain 'E' and resid 100 through 105 Processing helix chain 'E' and resid 184 through 188 Processing helix chain 'E' and resid 228 through 232 Processing helix chain 'F' and resid 100 through 105 Processing helix chain 'F' and resid 184 through 188 Processing helix chain 'F' and resid 228 through 232 Processing helix chain 'G' and resid 100 through 105 Processing helix chain 'G' and resid 184 through 188 Processing helix chain 'G' and resid 228 through 232 Processing helix chain 'H' and resid 100 through 105 Processing helix chain 'H' and resid 184 through 188 Processing helix chain 'H' and resid 228 through 232 Processing helix chain 'I' and resid 100 through 105 Processing helix chain 'I' and resid 184 through 188 Processing helix chain 'I' and resid 228 through 232 Processing helix chain 'J' and resid 100 through 105 Processing helix chain 'J' and resid 184 through 188 Processing helix chain 'J' and resid 228 through 232 Processing helix chain 'K' and resid 100 through 105 Processing helix chain 'K' and resid 184 through 188 Processing helix chain 'K' and resid 228 through 232 Processing helix chain 'L' and resid 100 through 105 Processing helix chain 'L' and resid 184 through 188 Processing helix chain 'L' and resid 228 through 232 Processing helix chain 'M' and resid 100 through 105 Processing helix chain 'M' and resid 184 through 188 Processing helix chain 'M' and resid 228 through 232 Processing helix chain 'N' and resid 100 through 105 Processing helix chain 'N' and resid 184 through 188 Processing helix chain 'N' and resid 228 through 232 Processing helix chain 'O' and resid 100 through 105 Processing helix chain 'O' and resid 184 through 188 Processing helix chain 'O' and resid 228 through 232 Processing helix chain 'P' and resid 100 through 105 Processing helix chain 'P' and resid 184 through 188 Processing helix chain 'P' and resid 228 through 232 Processing helix chain 'Q' and resid 100 through 105 Processing helix chain 'Q' and resid 184 through 188 Processing helix chain 'Q' and resid 228 through 232 Processing helix chain 'R' and resid 100 through 105 Processing helix chain 'R' and resid 184 through 188 Processing helix chain 'R' and resid 228 through 232 Processing helix chain 'S' and resid 100 through 105 Processing helix chain 'S' and resid 184 through 188 Processing helix chain 'S' and resid 228 through 232 Processing helix chain 'T' and resid 100 through 105 Processing helix chain 'T' and resid 184 through 188 Processing helix chain 'T' and resid 228 through 232 Processing helix chain 'U' and resid 100 through 105 Processing helix chain 'U' and resid 184 through 188 Processing helix chain 'U' and resid 228 through 232 Processing helix chain 'V' and resid 100 through 105 Processing helix chain 'V' and resid 184 through 188 Processing helix chain 'V' and resid 228 through 232 Processing helix chain 'W' and resid 100 through 105 Processing helix chain 'W' and resid 184 through 188 Processing helix chain 'W' and resid 228 through 232 Processing helix chain 'X' and resid 100 through 105 Processing helix chain 'X' and resid 184 through 188 Processing helix chain 'X' and resid 228 through 232 Processing helix chain 'Y' and resid 100 through 105 Processing helix chain 'Y' and resid 184 through 188 Processing helix chain 'Y' and resid 228 through 232 Processing helix chain 'Z' and resid 100 through 105 Processing helix chain 'Z' and resid 184 through 188 Processing helix chain 'Z' and resid 228 through 232 Processing helix chain '0' and resid 100 through 105 Processing helix chain '0' and resid 184 through 188 Processing helix chain '0' and resid 228 through 232 Processing helix chain '1' and resid 100 through 105 Processing helix chain '1' and resid 184 through 188 Processing helix chain '1' and resid 228 through 232 Processing helix chain '2' and resid 100 through 105 Processing helix chain '2' and resid 184 through 188 Processing helix chain '2' and resid 228 through 232 Processing helix chain '3' and resid 100 through 105 Processing helix chain '3' and resid 184 through 188 Processing helix chain '3' and resid 228 through 232 Processing helix chain '4' and resid 100 through 105 Processing helix chain '4' and resid 184 through 188 Processing helix chain '4' and resid 228 through 232 Processing helix chain '5' and resid 100 through 105 Processing helix chain '5' and resid 184 through 188 Processing helix chain '5' and resid 228 through 232 Processing helix chain '6' and resid 100 through 105 Processing helix chain '6' and resid 184 through 188 Processing helix chain '6' and resid 228 through 232 Processing helix chain '7' and resid 100 through 105 Processing helix chain '7' and resid 184 through 188 Processing helix chain '7' and resid 228 through 232 Processing helix chain '8' and resid 100 through 105 Processing helix chain '8' and resid 184 through 188 Processing helix chain '8' and resid 228 through 232 Processing helix chain '9' and resid 100 through 105 Processing helix chain '9' and resid 184 through 188 Processing helix chain '9' and resid 228 through 232 Processing helix chain 'b' and resid 100 through 105 Processing helix chain 'b' and resid 184 through 188 Processing helix chain 'b' and resid 228 through 232 Processing helix chain 'c' and resid 100 through 105 Processing helix chain 'c' and resid 184 through 188 Processing helix chain 'c' and resid 228 through 232 Processing helix chain 'd' and resid 100 through 105 Processing helix chain 'd' and resid 184 through 188 Processing helix chain 'd' and resid 228 through 232 Processing helix chain 'e' and resid 100 through 105 Processing helix chain 'e' and resid 184 through 188 Processing helix chain 'e' and resid 228 through 232 Processing helix chain 'f' and resid 100 through 105 Processing helix chain 'f' and resid 184 through 188 Processing helix chain 'f' and resid 228 through 232 Processing helix chain 'g' and resid 100 through 105 Processing helix chain 'g' and resid 184 through 188 Processing helix chain 'g' and resid 228 through 232 Processing helix chain 'h' and resid 100 through 105 Processing helix chain 'h' and resid 184 through 188 Processing helix chain 'h' and resid 228 through 232 Processing helix chain 'i' and resid 100 through 105 Processing helix chain 'i' and resid 184 through 188 Processing helix chain 'i' and resid 228 through 232 Processing helix chain 'j' and resid 100 through 105 Processing helix chain 'j' and resid 184 through 188 Processing helix chain 'j' and resid 228 through 232 Processing helix chain 'k' and resid 100 through 105 Processing helix chain 'k' and resid 184 through 188 Processing helix chain 'k' and resid 228 through 232 Processing helix chain 'l' and resid 100 through 105 Processing helix chain 'l' and resid 184 through 188 Processing helix chain 'l' and resid 228 through 232 Processing helix chain 'm' and resid 100 through 105 Processing helix chain 'm' and resid 184 through 188 Processing helix chain 'm' and resid 228 through 232 Processing helix chain 'n' and resid 100 through 105 Processing helix chain 'n' and resid 184 through 188 Processing helix chain 'n' and resid 228 through 232 Processing helix chain 'o' and resid 100 through 105 Processing helix chain 'o' and resid 184 through 188 Processing helix chain 'o' and resid 228 through 232 Processing helix chain 'p' and resid 100 through 105 Processing helix chain 'p' and resid 184 through 188 Processing helix chain 'p' and resid 228 through 232 Processing helix chain 'q' and resid 100 through 105 Processing helix chain 'q' and resid 184 through 188 Processing helix chain 'q' and resid 228 through 232 Processing helix chain 'r' and resid 100 through 105 Processing helix chain 'r' and resid 184 through 188 Processing helix chain 'r' and resid 228 through 232 Processing helix chain 's' and resid 100 through 105 Processing helix chain 's' and resid 184 through 188 Processing helix chain 's' and resid 228 through 232 Processing helix chain 't' and resid 100 through 105 Processing helix chain 't' and resid 184 through 188 Processing helix chain 't' and resid 228 through 232 Processing helix chain 'u' and resid 100 through 105 Processing helix chain 'u' and resid 184 through 188 Processing helix chain 'u' and resid 228 through 232 Processing helix chain 'v' and resid 100 through 105 Processing helix chain 'v' and resid 184 through 188 Processing helix chain 'v' and resid 228 through 232 Processing helix chain 'w' and resid 100 through 105 Processing helix chain 'w' and resid 184 through 188 Processing helix chain 'w' and resid 228 through 232 Processing helix chain 'x' and resid 100 through 105 Processing helix chain 'x' and resid 184 through 188 Processing helix chain 'x' and resid 228 through 232 Processing sheet with id= 1, first strand: chain 'a' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU a 87 " --> pdb=" O PHE a 212 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'a' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER a 124 " --> pdb=" O ASN a 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL a 215 " --> pdb=" O VAL a 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL a 122 " --> pdb=" O VAL a 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL a 217 " --> pdb=" O ARG a 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG a 120 " --> pdb=" O VAL a 217 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'a' and resid 95 through 99 Processing sheet with id= 4, first strand: chain 'a' and resid 117 through 118 Processing sheet with id= 5, first strand: chain 'a' and resid 139 through 140 Processing sheet with id= 6, first strand: chain 'A' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU A 87 " --> pdb=" O PHE A 212 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'A' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER A 124 " --> pdb=" O ASN A 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL A 215 " --> pdb=" O VAL A 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL A 122 " --> pdb=" O VAL A 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL A 217 " --> pdb=" O ARG A 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG A 120 " --> pdb=" O VAL A 217 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'A' and resid 95 through 99 Processing sheet with id= 9, first strand: chain 'A' and resid 117 through 118 Processing sheet with id= 10, first strand: chain 'A' and resid 139 through 140 Processing sheet with id= 11, first strand: chain 'B' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU B 87 " --> pdb=" O PHE B 212 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'B' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER B 124 " --> pdb=" O ASN B 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL B 215 " --> pdb=" O VAL B 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL B 122 " --> pdb=" O VAL B 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL B 217 " --> pdb=" O ARG B 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG B 120 " --> pdb=" O VAL B 217 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'B' and resid 95 through 99 Processing sheet with id= 14, first strand: chain 'B' and resid 117 through 118 Processing sheet with id= 15, first strand: chain 'B' and resid 139 through 140 Processing sheet with id= 16, first strand: chain 'C' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU C 87 " --> pdb=" O PHE C 212 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'C' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER C 124 " --> pdb=" O ASN C 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL C 215 " --> pdb=" O VAL C 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL C 122 " --> pdb=" O VAL C 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL C 217 " --> pdb=" O ARG C 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG C 120 " --> pdb=" O VAL C 217 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'C' and resid 95 through 99 Processing sheet with id= 19, first strand: chain 'C' and resid 117 through 118 Processing sheet with id= 20, first strand: chain 'C' and resid 139 through 140 Processing sheet with id= 21, first strand: chain 'D' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU D 87 " --> pdb=" O PHE D 212 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'D' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER D 124 " --> pdb=" O ASN D 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL D 215 " --> pdb=" O VAL D 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL D 122 " --> pdb=" O VAL D 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL D 217 " --> pdb=" O ARG D 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG D 120 " --> pdb=" O VAL D 217 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'D' and resid 95 through 99 Processing sheet with id= 24, first strand: chain 'D' and resid 117 through 118 Processing sheet with id= 25, first strand: chain 'D' and resid 139 through 140 Processing sheet with id= 26, first strand: chain 'E' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU E 87 " --> pdb=" O PHE E 212 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'E' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER E 124 " --> pdb=" O ASN E 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL E 215 " --> pdb=" O VAL E 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL E 122 " --> pdb=" O VAL E 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL E 217 " --> pdb=" O ARG E 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG E 120 " --> pdb=" O VAL E 217 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'E' and resid 95 through 99 Processing sheet with id= 29, first strand: chain 'E' and resid 117 through 118 Processing sheet with id= 30, first strand: chain 'E' and resid 139 through 140 Processing sheet with id= 31, first strand: chain 'F' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU F 87 " --> pdb=" O PHE F 212 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'F' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER F 124 " --> pdb=" O ASN F 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL F 215 " --> pdb=" O VAL F 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL F 122 " --> pdb=" O VAL F 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL F 217 " --> pdb=" O ARG F 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG F 120 " --> pdb=" O VAL F 217 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'F' and resid 95 through 99 Processing sheet with id= 34, first strand: chain 'F' and resid 117 through 118 Processing sheet with id= 35, first strand: chain 'F' and resid 139 through 140 Processing sheet with id= 36, first strand: chain 'G' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU G 87 " --> pdb=" O PHE G 212 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'G' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER G 124 " --> pdb=" O ASN G 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL G 215 " --> pdb=" O VAL G 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL G 122 " --> pdb=" O VAL G 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL G 217 " --> pdb=" O ARG G 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG G 120 " --> pdb=" O VAL G 217 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'G' and resid 95 through 99 Processing sheet with id= 39, first strand: chain 'G' and resid 117 through 118 Processing sheet with id= 40, first strand: chain 'G' and resid 139 through 140 Processing sheet with id= 41, first strand: chain 'H' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU H 87 " --> pdb=" O PHE H 212 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'H' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER H 124 " --> pdb=" O ASN H 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL H 215 " --> pdb=" O VAL H 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL H 122 " --> pdb=" O VAL H 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL H 217 " --> pdb=" O ARG H 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG H 120 " --> pdb=" O VAL H 217 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'H' and resid 95 through 99 Processing sheet with id= 44, first strand: chain 'H' and resid 117 through 118 Processing sheet with id= 45, first strand: chain 'H' and resid 139 through 140 Processing sheet with id= 46, first strand: chain 'I' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU I 87 " --> pdb=" O PHE I 212 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'I' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER I 124 " --> pdb=" O ASN I 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL I 215 " --> pdb=" O VAL I 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL I 122 " --> pdb=" O VAL I 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL I 217 " --> pdb=" O ARG I 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG I 120 " --> pdb=" O VAL I 217 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'I' and resid 95 through 99 Processing sheet with id= 49, first strand: chain 'I' and resid 117 through 118 Processing sheet with id= 50, first strand: chain 'I' and resid 139 through 140 Processing sheet with id= 51, first strand: chain 'J' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU J 87 " --> pdb=" O PHE J 212 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'J' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER J 124 " --> pdb=" O ASN J 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL J 215 " --> pdb=" O VAL J 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL J 122 " --> pdb=" O VAL J 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL J 217 " --> pdb=" O ARG J 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG J 120 " --> pdb=" O VAL J 217 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'J' and resid 95 through 99 Processing sheet with id= 54, first strand: chain 'J' and resid 117 through 118 Processing sheet with id= 55, first strand: chain 'J' and resid 139 through 140 Processing sheet with id= 56, first strand: chain 'K' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU K 87 " --> pdb=" O PHE K 212 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'K' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER K 124 " --> pdb=" O ASN K 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL K 215 " --> pdb=" O VAL K 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL K 122 " --> pdb=" O VAL K 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL K 217 " --> pdb=" O ARG K 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG K 120 " --> pdb=" O VAL K 217 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'K' and resid 95 through 99 Processing sheet with id= 59, first strand: chain 'K' and resid 117 through 118 Processing sheet with id= 60, first strand: chain 'K' and resid 139 through 140 Processing sheet with id= 61, first strand: chain 'L' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU L 87 " --> pdb=" O PHE L 212 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'L' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER L 124 " --> pdb=" O ASN L 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL L 215 " --> pdb=" O VAL L 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL L 122 " --> pdb=" O VAL L 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL L 217 " --> pdb=" O ARG L 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG L 120 " --> pdb=" O VAL L 217 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'L' and resid 95 through 99 Processing sheet with id= 64, first strand: chain 'L' and resid 117 through 118 Processing sheet with id= 65, first strand: chain 'L' and resid 139 through 140 Processing sheet with id= 66, first strand: chain 'M' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU M 87 " --> pdb=" O PHE M 212 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'M' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER M 124 " --> pdb=" O ASN M 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL M 215 " --> pdb=" O VAL M 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL M 122 " --> pdb=" O VAL M 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL M 217 " --> pdb=" O ARG M 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG M 120 " --> pdb=" O VAL M 217 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'M' and resid 95 through 99 Processing sheet with id= 69, first strand: chain 'M' and resid 117 through 118 Processing sheet with id= 70, first strand: chain 'M' and resid 139 through 140 Processing sheet with id= 71, first strand: chain 'N' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU N 87 " --> pdb=" O PHE N 212 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'N' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER N 124 " --> pdb=" O ASN N 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL N 215 " --> pdb=" O VAL N 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL N 122 " --> pdb=" O VAL N 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL N 217 " --> pdb=" O ARG N 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG N 120 " --> pdb=" O VAL N 217 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'N' and resid 95 through 99 Processing sheet with id= 74, first strand: chain 'N' and resid 117 through 118 Processing sheet with id= 75, first strand: chain 'N' and resid 139 through 140 Processing sheet with id= 76, first strand: chain 'O' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU O 87 " --> pdb=" O PHE O 212 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'O' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER O 124 " --> pdb=" O ASN O 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL O 215 " --> pdb=" O VAL O 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL O 122 " --> pdb=" O VAL O 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL O 217 " --> pdb=" O ARG O 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG O 120 " --> pdb=" O VAL O 217 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'O' and resid 95 through 99 Processing sheet with id= 79, first strand: chain 'O' and resid 117 through 118 Processing sheet with id= 80, first strand: chain 'O' and resid 139 through 140 Processing sheet with id= 81, first strand: chain 'P' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU P 87 " --> pdb=" O PHE P 212 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'P' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER P 124 " --> pdb=" O ASN P 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL P 215 " --> pdb=" O VAL P 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL P 122 " --> pdb=" O VAL P 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL P 217 " --> pdb=" O ARG P 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG P 120 " --> pdb=" O VAL P 217 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'P' and resid 95 through 99 Processing sheet with id= 84, first strand: chain 'P' and resid 117 through 118 Processing sheet with id= 85, first strand: chain 'P' and resid 139 through 140 Processing sheet with id= 86, first strand: chain 'Q' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU Q 87 " --> pdb=" O PHE Q 212 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'Q' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER Q 124 " --> pdb=" O ASN Q 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL Q 215 " --> pdb=" O VAL Q 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL Q 122 " --> pdb=" O VAL Q 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL Q 217 " --> pdb=" O ARG Q 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG Q 120 " --> pdb=" O VAL Q 217 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'Q' and resid 95 through 99 Processing sheet with id= 89, first strand: chain 'Q' and resid 117 through 118 Processing sheet with id= 90, first strand: chain 'Q' and resid 139 through 140 Processing sheet with id= 91, first strand: chain 'R' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU R 87 " --> pdb=" O PHE R 212 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'R' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER R 124 " --> pdb=" O ASN R 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL R 215 " --> pdb=" O VAL R 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL R 122 " --> pdb=" O VAL R 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL R 217 " --> pdb=" O ARG R 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG R 120 " --> pdb=" O VAL R 217 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'R' and resid 95 through 99 Processing sheet with id= 94, first strand: chain 'R' and resid 117 through 118 Processing sheet with id= 95, first strand: chain 'R' and resid 139 through 140 Processing sheet with id= 96, first strand: chain 'S' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU S 87 " --> pdb=" O PHE S 212 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'S' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER S 124 " --> pdb=" O ASN S 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL S 215 " --> pdb=" O VAL S 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL S 122 " --> pdb=" O VAL S 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL S 217 " --> pdb=" O ARG S 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG S 120 " --> pdb=" O VAL S 217 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'S' and resid 95 through 99 Processing sheet with id= 99, first strand: chain 'S' and resid 117 through 118 Processing sheet with id=100, first strand: chain 'S' and resid 139 through 140 Processing sheet with id=101, first strand: chain 'T' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU T 87 " --> pdb=" O PHE T 212 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'T' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER T 124 " --> pdb=" O ASN T 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL T 215 " --> pdb=" O VAL T 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL T 122 " --> pdb=" O VAL T 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL T 217 " --> pdb=" O ARG T 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG T 120 " --> pdb=" O VAL T 217 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'T' and resid 95 through 99 Processing sheet with id=104, first strand: chain 'T' and resid 117 through 118 Processing sheet with id=105, first strand: chain 'T' and resid 139 through 140 Processing sheet with id=106, first strand: chain 'U' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU U 87 " --> pdb=" O PHE U 212 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'U' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER U 124 " --> pdb=" O ASN U 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL U 215 " --> pdb=" O VAL U 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL U 122 " --> pdb=" O VAL U 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL U 217 " --> pdb=" O ARG U 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG U 120 " --> pdb=" O VAL U 217 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'U' and resid 95 through 99 Processing sheet with id=109, first strand: chain 'U' and resid 117 through 118 Processing sheet with id=110, first strand: chain 'U' and resid 139 through 140 Processing sheet with id=111, first strand: chain 'V' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU V 87 " --> pdb=" O PHE V 212 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 'V' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER V 124 " --> pdb=" O ASN V 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL V 215 " --> pdb=" O VAL V 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL V 122 " --> pdb=" O VAL V 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL V 217 " --> pdb=" O ARG V 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG V 120 " --> pdb=" O VAL V 217 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'V' and resid 95 through 99 Processing sheet with id=114, first strand: chain 'V' and resid 117 through 118 Processing sheet with id=115, first strand: chain 'V' and resid 139 through 140 Processing sheet with id=116, first strand: chain 'W' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU W 87 " --> pdb=" O PHE W 212 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'W' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER W 124 " --> pdb=" O ASN W 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL W 215 " --> pdb=" O VAL W 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL W 122 " --> pdb=" O VAL W 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL W 217 " --> pdb=" O ARG W 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG W 120 " --> pdb=" O VAL W 217 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'W' and resid 95 through 99 Processing sheet with id=119, first strand: chain 'W' and resid 117 through 118 Processing sheet with id=120, first strand: chain 'W' and resid 139 through 140 Processing sheet with id=121, first strand: chain 'X' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU X 87 " --> pdb=" O PHE X 212 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain 'X' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER X 124 " --> pdb=" O ASN X 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL X 215 " --> pdb=" O VAL X 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL X 122 " --> pdb=" O VAL X 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL X 217 " --> pdb=" O ARG X 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG X 120 " --> pdb=" O VAL X 217 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain 'X' and resid 95 through 99 Processing sheet with id=124, first strand: chain 'X' and resid 117 through 118 Processing sheet with id=125, first strand: chain 'X' and resid 139 through 140 Processing sheet with id=126, first strand: chain 'Y' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU Y 87 " --> pdb=" O PHE Y 212 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain 'Y' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER Y 124 " --> pdb=" O ASN Y 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL Y 215 " --> pdb=" O VAL Y 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL Y 122 " --> pdb=" O VAL Y 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL Y 217 " --> pdb=" O ARG Y 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG Y 120 " --> pdb=" O VAL Y 217 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain 'Y' and resid 95 through 99 Processing sheet with id=129, first strand: chain 'Y' and resid 117 through 118 Processing sheet with id=130, first strand: chain 'Y' and resid 139 through 140 Processing sheet with id=131, first strand: chain 'Z' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU Z 87 " --> pdb=" O PHE Z 212 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain 'Z' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER Z 124 " --> pdb=" O ASN Z 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL Z 215 " --> pdb=" O VAL Z 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL Z 122 " --> pdb=" O VAL Z 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL Z 217 " --> pdb=" O ARG Z 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG Z 120 " --> pdb=" O VAL Z 217 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain 'Z' and resid 95 through 99 Processing sheet with id=134, first strand: chain 'Z' and resid 117 through 118 Processing sheet with id=135, first strand: chain 'Z' and resid 139 through 140 Processing sheet with id=136, first strand: chain '0' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU 0 87 " --> pdb=" O PHE 0 212 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '0' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 0 124 " --> pdb=" O ASN 0 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 0 215 " --> pdb=" O VAL 0 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL 0 122 " --> pdb=" O VAL 0 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 0 217 " --> pdb=" O ARG 0 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 0 120 " --> pdb=" O VAL 0 217 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '0' and resid 95 through 99 Processing sheet with id=139, first strand: chain '0' and resid 117 through 118 Processing sheet with id=140, first strand: chain '0' and resid 139 through 140 Processing sheet with id=141, first strand: chain '1' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU 1 87 " --> pdb=" O PHE 1 212 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '1' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 1 124 " --> pdb=" O ASN 1 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL 1 215 " --> pdb=" O VAL 1 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL 1 122 " --> pdb=" O VAL 1 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL 1 217 " --> pdb=" O ARG 1 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 1 120 " --> pdb=" O VAL 1 217 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '1' and resid 95 through 99 Processing sheet with id=144, first strand: chain '1' and resid 117 through 118 Processing sheet with id=145, first strand: chain '1' and resid 139 through 140 Processing sheet with id=146, first strand: chain '2' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU 2 87 " --> pdb=" O PHE 2 212 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain '2' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 2 124 " --> pdb=" O ASN 2 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL 2 215 " --> pdb=" O VAL 2 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL 2 122 " --> pdb=" O VAL 2 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 2 217 " --> pdb=" O ARG 2 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG 2 120 " --> pdb=" O VAL 2 217 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain '2' and resid 95 through 99 Processing sheet with id=149, first strand: chain '2' and resid 117 through 118 Processing sheet with id=150, first strand: chain '2' and resid 139 through 140 Processing sheet with id=151, first strand: chain '3' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU 3 87 " --> pdb=" O PHE 3 212 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain '3' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 3 124 " --> pdb=" O ASN 3 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL 3 215 " --> pdb=" O VAL 3 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL 3 122 " --> pdb=" O VAL 3 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL 3 217 " --> pdb=" O ARG 3 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 3 120 " --> pdb=" O VAL 3 217 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain '3' and resid 95 through 99 Processing sheet with id=154, first strand: chain '3' and resid 117 through 118 Processing sheet with id=155, first strand: chain '3' and resid 139 through 140 Processing sheet with id=156, first strand: chain '4' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU 4 87 " --> pdb=" O PHE 4 212 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain '4' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 4 124 " --> pdb=" O ASN 4 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL 4 215 " --> pdb=" O VAL 4 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL 4 122 " --> pdb=" O VAL 4 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 4 217 " --> pdb=" O ARG 4 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 4 120 " --> pdb=" O VAL 4 217 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain '4' and resid 95 through 99 Processing sheet with id=159, first strand: chain '4' and resid 117 through 118 Processing sheet with id=160, first strand: chain '4' and resid 139 through 140 Processing sheet with id=161, first strand: chain '5' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU 5 87 " --> pdb=" O PHE 5 212 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain '5' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 5 124 " --> pdb=" O ASN 5 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 5 215 " --> pdb=" O VAL 5 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL 5 122 " --> pdb=" O VAL 5 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 5 217 " --> pdb=" O ARG 5 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG 5 120 " --> pdb=" O VAL 5 217 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain '5' and resid 95 through 99 Processing sheet with id=164, first strand: chain '5' and resid 117 through 118 Processing sheet with id=165, first strand: chain '5' and resid 139 through 140 Processing sheet with id=166, first strand: chain '6' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU 6 87 " --> pdb=" O PHE 6 212 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain '6' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 6 124 " --> pdb=" O ASN 6 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 6 215 " --> pdb=" O VAL 6 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL 6 122 " --> pdb=" O VAL 6 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 6 217 " --> pdb=" O ARG 6 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 6 120 " --> pdb=" O VAL 6 217 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain '6' and resid 95 through 99 Processing sheet with id=169, first strand: chain '6' and resid 117 through 118 Processing sheet with id=170, first strand: chain '6' and resid 139 through 140 Processing sheet with id=171, first strand: chain '7' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU 7 87 " --> pdb=" O PHE 7 212 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain '7' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 7 124 " --> pdb=" O ASN 7 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 7 215 " --> pdb=" O VAL 7 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL 7 122 " --> pdb=" O VAL 7 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 7 217 " --> pdb=" O ARG 7 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 7 120 " --> pdb=" O VAL 7 217 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain '7' and resid 95 through 99 Processing sheet with id=174, first strand: chain '7' and resid 117 through 118 Processing sheet with id=175, first strand: chain '7' and resid 139 through 140 Processing sheet with id=176, first strand: chain '8' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU 8 87 " --> pdb=" O PHE 8 212 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain '8' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 8 124 " --> pdb=" O ASN 8 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL 8 215 " --> pdb=" O VAL 8 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL 8 122 " --> pdb=" O VAL 8 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL 8 217 " --> pdb=" O ARG 8 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 8 120 " --> pdb=" O VAL 8 217 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain '8' and resid 95 through 99 Processing sheet with id=179, first strand: chain '8' and resid 117 through 118 Processing sheet with id=180, first strand: chain '8' and resid 139 through 140 Processing sheet with id=181, first strand: chain '9' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU 9 87 " --> pdb=" O PHE 9 212 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain '9' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER 9 124 " --> pdb=" O ASN 9 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL 9 215 " --> pdb=" O VAL 9 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL 9 122 " --> pdb=" O VAL 9 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL 9 217 " --> pdb=" O ARG 9 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG 9 120 " --> pdb=" O VAL 9 217 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain '9' and resid 95 through 99 Processing sheet with id=184, first strand: chain '9' and resid 117 through 118 Processing sheet with id=185, first strand: chain '9' and resid 139 through 140 Processing sheet with id=186, first strand: chain 'b' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU b 87 " --> pdb=" O PHE b 212 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'b' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER b 124 " --> pdb=" O ASN b 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL b 215 " --> pdb=" O VAL b 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL b 122 " --> pdb=" O VAL b 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL b 217 " --> pdb=" O ARG b 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG b 120 " --> pdb=" O VAL b 217 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'b' and resid 95 through 99 Processing sheet with id=189, first strand: chain 'b' and resid 117 through 118 Processing sheet with id=190, first strand: chain 'b' and resid 139 through 140 Processing sheet with id=191, first strand: chain 'c' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU c 87 " --> pdb=" O PHE c 212 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'c' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER c 124 " --> pdb=" O ASN c 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL c 215 " --> pdb=" O VAL c 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL c 122 " --> pdb=" O VAL c 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL c 217 " --> pdb=" O ARG c 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG c 120 " --> pdb=" O VAL c 217 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'c' and resid 95 through 99 Processing sheet with id=194, first strand: chain 'c' and resid 117 through 118 Processing sheet with id=195, first strand: chain 'c' and resid 139 through 140 Processing sheet with id=196, first strand: chain 'd' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU d 87 " --> pdb=" O PHE d 212 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'd' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER d 124 " --> pdb=" O ASN d 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL d 215 " --> pdb=" O VAL d 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL d 122 " --> pdb=" O VAL d 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL d 217 " --> pdb=" O ARG d 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG d 120 " --> pdb=" O VAL d 217 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'd' and resid 95 through 99 Processing sheet with id=199, first strand: chain 'd' and resid 117 through 118 Processing sheet with id=200, first strand: chain 'd' and resid 139 through 140 Processing sheet with id=201, first strand: chain 'e' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU e 87 " --> pdb=" O PHE e 212 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'e' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER e 124 " --> pdb=" O ASN e 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL e 215 " --> pdb=" O VAL e 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL e 122 " --> pdb=" O VAL e 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL e 217 " --> pdb=" O ARG e 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG e 120 " --> pdb=" O VAL e 217 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'e' and resid 95 through 99 Processing sheet with id=204, first strand: chain 'e' and resid 117 through 118 Processing sheet with id=205, first strand: chain 'e' and resid 139 through 140 Processing sheet with id=206, first strand: chain 'f' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU f 87 " --> pdb=" O PHE f 212 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'f' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER f 124 " --> pdb=" O ASN f 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL f 215 " --> pdb=" O VAL f 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL f 122 " --> pdb=" O VAL f 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL f 217 " --> pdb=" O ARG f 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG f 120 " --> pdb=" O VAL f 217 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'f' and resid 95 through 99 Processing sheet with id=209, first strand: chain 'f' and resid 117 through 118 Processing sheet with id=210, first strand: chain 'f' and resid 139 through 140 Processing sheet with id=211, first strand: chain 'g' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU g 87 " --> pdb=" O PHE g 212 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'g' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER g 124 " --> pdb=" O ASN g 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL g 215 " --> pdb=" O VAL g 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL g 122 " --> pdb=" O VAL g 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL g 217 " --> pdb=" O ARG g 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG g 120 " --> pdb=" O VAL g 217 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'g' and resid 95 through 99 Processing sheet with id=214, first strand: chain 'g' and resid 117 through 118 Processing sheet with id=215, first strand: chain 'g' and resid 139 through 140 Processing sheet with id=216, first strand: chain 'h' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU h 87 " --> pdb=" O PHE h 212 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 'h' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER h 124 " --> pdb=" O ASN h 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL h 215 " --> pdb=" O VAL h 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL h 122 " --> pdb=" O VAL h 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL h 217 " --> pdb=" O ARG h 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG h 120 " --> pdb=" O VAL h 217 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 'h' and resid 95 through 99 Processing sheet with id=219, first strand: chain 'h' and resid 117 through 118 Processing sheet with id=220, first strand: chain 'h' and resid 139 through 140 Processing sheet with id=221, first strand: chain 'i' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU i 87 " --> pdb=" O PHE i 212 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 'i' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER i 124 " --> pdb=" O ASN i 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL i 215 " --> pdb=" O VAL i 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL i 122 " --> pdb=" O VAL i 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL i 217 " --> pdb=" O ARG i 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG i 120 " --> pdb=" O VAL i 217 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 'i' and resid 95 through 99 Processing sheet with id=224, first strand: chain 'i' and resid 117 through 118 Processing sheet with id=225, first strand: chain 'i' and resid 139 through 140 Processing sheet with id=226, first strand: chain 'j' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU j 87 " --> pdb=" O PHE j 212 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'j' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER j 124 " --> pdb=" O ASN j 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL j 215 " --> pdb=" O VAL j 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL j 122 " --> pdb=" O VAL j 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL j 217 " --> pdb=" O ARG j 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG j 120 " --> pdb=" O VAL j 217 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'j' and resid 95 through 99 Processing sheet with id=229, first strand: chain 'j' and resid 117 through 118 Processing sheet with id=230, first strand: chain 'j' and resid 139 through 140 Processing sheet with id=231, first strand: chain 'k' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU k 87 " --> pdb=" O PHE k 212 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'k' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER k 124 " --> pdb=" O ASN k 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL k 215 " --> pdb=" O VAL k 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL k 122 " --> pdb=" O VAL k 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL k 217 " --> pdb=" O ARG k 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG k 120 " --> pdb=" O VAL k 217 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'k' and resid 95 through 99 Processing sheet with id=234, first strand: chain 'k' and resid 117 through 118 Processing sheet with id=235, first strand: chain 'k' and resid 139 through 140 Processing sheet with id=236, first strand: chain 'l' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU l 87 " --> pdb=" O PHE l 212 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'l' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER l 124 " --> pdb=" O ASN l 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL l 215 " --> pdb=" O VAL l 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL l 122 " --> pdb=" O VAL l 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL l 217 " --> pdb=" O ARG l 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG l 120 " --> pdb=" O VAL l 217 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'l' and resid 95 through 99 Processing sheet with id=239, first strand: chain 'l' and resid 117 through 118 Processing sheet with id=240, first strand: chain 'l' and resid 139 through 140 Processing sheet with id=241, first strand: chain 'm' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU m 87 " --> pdb=" O PHE m 212 " (cutoff:3.500A) Processing sheet with id=242, first strand: chain 'm' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER m 124 " --> pdb=" O ASN m 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL m 215 " --> pdb=" O VAL m 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL m 122 " --> pdb=" O VAL m 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL m 217 " --> pdb=" O ARG m 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG m 120 " --> pdb=" O VAL m 217 " (cutoff:3.500A) Processing sheet with id=243, first strand: chain 'm' and resid 95 through 99 Processing sheet with id=244, first strand: chain 'm' and resid 117 through 118 Processing sheet with id=245, first strand: chain 'm' and resid 139 through 140 Processing sheet with id=246, first strand: chain 'n' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU n 87 " --> pdb=" O PHE n 212 " (cutoff:3.500A) Processing sheet with id=247, first strand: chain 'n' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER n 124 " --> pdb=" O ASN n 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL n 215 " --> pdb=" O VAL n 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL n 122 " --> pdb=" O VAL n 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL n 217 " --> pdb=" O ARG n 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG n 120 " --> pdb=" O VAL n 217 " (cutoff:3.500A) Processing sheet with id=248, first strand: chain 'n' and resid 95 through 99 Processing sheet with id=249, first strand: chain 'n' and resid 117 through 118 Processing sheet with id=250, first strand: chain 'n' and resid 139 through 140 Processing sheet with id=251, first strand: chain 'o' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU o 87 " --> pdb=" O PHE o 212 " (cutoff:3.500A) Processing sheet with id=252, first strand: chain 'o' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER o 124 " --> pdb=" O ASN o 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL o 215 " --> pdb=" O VAL o 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL o 122 " --> pdb=" O VAL o 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL o 217 " --> pdb=" O ARG o 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG o 120 " --> pdb=" O VAL o 217 " (cutoff:3.500A) Processing sheet with id=253, first strand: chain 'o' and resid 95 through 99 Processing sheet with id=254, first strand: chain 'o' and resid 117 through 118 Processing sheet with id=255, first strand: chain 'o' and resid 139 through 140 Processing sheet with id=256, first strand: chain 'p' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU p 87 " --> pdb=" O PHE p 212 " (cutoff:3.500A) Processing sheet with id=257, first strand: chain 'p' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER p 124 " --> pdb=" O ASN p 213 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL p 215 " --> pdb=" O VAL p 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL p 122 " --> pdb=" O VAL p 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL p 217 " --> pdb=" O ARG p 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG p 120 " --> pdb=" O VAL p 217 " (cutoff:3.500A) Processing sheet with id=258, first strand: chain 'p' and resid 95 through 99 Processing sheet with id=259, first strand: chain 'p' and resid 117 through 118 Processing sheet with id=260, first strand: chain 'p' and resid 139 through 140 Processing sheet with id=261, first strand: chain 'q' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU q 87 " --> pdb=" O PHE q 212 " (cutoff:3.500A) Processing sheet with id=262, first strand: chain 'q' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER q 124 " --> pdb=" O ASN q 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL q 215 " --> pdb=" O VAL q 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL q 122 " --> pdb=" O VAL q 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL q 217 " --> pdb=" O ARG q 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG q 120 " --> pdb=" O VAL q 217 " (cutoff:3.500A) Processing sheet with id=263, first strand: chain 'q' and resid 95 through 99 Processing sheet with id=264, first strand: chain 'q' and resid 117 through 118 Processing sheet with id=265, first strand: chain 'q' and resid 139 through 140 Processing sheet with id=266, first strand: chain 'r' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU r 87 " --> pdb=" O PHE r 212 " (cutoff:3.500A) Processing sheet with id=267, first strand: chain 'r' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER r 124 " --> pdb=" O ASN r 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL r 215 " --> pdb=" O VAL r 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL r 122 " --> pdb=" O VAL r 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL r 217 " --> pdb=" O ARG r 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG r 120 " --> pdb=" O VAL r 217 " (cutoff:3.500A) Processing sheet with id=268, first strand: chain 'r' and resid 95 through 99 Processing sheet with id=269, first strand: chain 'r' and resid 117 through 118 Processing sheet with id=270, first strand: chain 'r' and resid 139 through 140 Processing sheet with id=271, first strand: chain 's' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU s 87 " --> pdb=" O PHE s 212 " (cutoff:3.500A) Processing sheet with id=272, first strand: chain 's' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER s 124 " --> pdb=" O ASN s 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL s 215 " --> pdb=" O VAL s 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL s 122 " --> pdb=" O VAL s 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL s 217 " --> pdb=" O ARG s 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG s 120 " --> pdb=" O VAL s 217 " (cutoff:3.500A) Processing sheet with id=273, first strand: chain 's' and resid 95 through 99 Processing sheet with id=274, first strand: chain 's' and resid 117 through 118 Processing sheet with id=275, first strand: chain 's' and resid 139 through 140 Processing sheet with id=276, first strand: chain 't' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU t 87 " --> pdb=" O PHE t 212 " (cutoff:3.500A) Processing sheet with id=277, first strand: chain 't' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER t 124 " --> pdb=" O ASN t 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL t 215 " --> pdb=" O VAL t 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL t 122 " --> pdb=" O VAL t 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL t 217 " --> pdb=" O ARG t 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG t 120 " --> pdb=" O VAL t 217 " (cutoff:3.500A) Processing sheet with id=278, first strand: chain 't' and resid 95 through 99 Processing sheet with id=279, first strand: chain 't' and resid 117 through 118 Processing sheet with id=280, first strand: chain 't' and resid 139 through 140 Processing sheet with id=281, first strand: chain 'u' and resid 78 through 82 removed outlier: 3.537A pdb=" N LEU u 87 " --> pdb=" O PHE u 212 " (cutoff:3.500A) Processing sheet with id=282, first strand: chain 'u' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER u 124 " --> pdb=" O ASN u 213 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL u 215 " --> pdb=" O VAL u 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL u 122 " --> pdb=" O VAL u 215 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N VAL u 217 " --> pdb=" O ARG u 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG u 120 " --> pdb=" O VAL u 217 " (cutoff:3.500A) Processing sheet with id=283, first strand: chain 'u' and resid 95 through 99 Processing sheet with id=284, first strand: chain 'u' and resid 117 through 118 Processing sheet with id=285, first strand: chain 'u' and resid 139 through 140 Processing sheet with id=286, first strand: chain 'v' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU v 87 " --> pdb=" O PHE v 212 " (cutoff:3.500A) Processing sheet with id=287, first strand: chain 'v' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER v 124 " --> pdb=" O ASN v 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL v 215 " --> pdb=" O VAL v 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL v 122 " --> pdb=" O VAL v 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL v 217 " --> pdb=" O ARG v 120 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ARG v 120 " --> pdb=" O VAL v 217 " (cutoff:3.500A) Processing sheet with id=288, first strand: chain 'v' and resid 95 through 99 Processing sheet with id=289, first strand: chain 'v' and resid 117 through 118 Processing sheet with id=290, first strand: chain 'v' and resid 139 through 140 Processing sheet with id=291, first strand: chain 'w' and resid 78 through 82 removed outlier: 3.535A pdb=" N LEU w 87 " --> pdb=" O PHE w 212 " (cutoff:3.500A) Processing sheet with id=292, first strand: chain 'w' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER w 124 " --> pdb=" O ASN w 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL w 215 " --> pdb=" O VAL w 122 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL w 122 " --> pdb=" O VAL w 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL w 217 " --> pdb=" O ARG w 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG w 120 " --> pdb=" O VAL w 217 " (cutoff:3.500A) Processing sheet with id=293, first strand: chain 'w' and resid 95 through 99 Processing sheet with id=294, first strand: chain 'w' and resid 117 through 118 Processing sheet with id=295, first strand: chain 'w' and resid 139 through 140 Processing sheet with id=296, first strand: chain 'x' and resid 78 through 82 removed outlier: 3.536A pdb=" N LEU x 87 " --> pdb=" O PHE x 212 " (cutoff:3.500A) Processing sheet with id=297, first strand: chain 'x' and resid 78 through 82 removed outlier: 6.773A pdb=" N SER x 124 " --> pdb=" O ASN x 213 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N VAL x 215 " --> pdb=" O VAL x 122 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL x 122 " --> pdb=" O VAL x 215 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL x 217 " --> pdb=" O ARG x 120 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ARG x 120 " --> pdb=" O VAL x 217 " (cutoff:3.500A) Processing sheet with id=298, first strand: chain 'x' and resid 95 through 99 Processing sheet with id=299, first strand: chain 'x' and resid 117 through 118 Processing sheet with id=300, first strand: chain 'x' and resid 139 through 140 2400 hydrogen bonds defined for protein. 5400 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: 47.81 Time building geometry restraints manager: 23.74 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 25620 1.34 - 1.46: 14128 1.46 - 1.57: 40772 1.57 - 1.69: 0 1.69 - 1.81: 540 Bond restraints: 81060 Sorted by residual: bond pdb=" CB GLU 1 114 " pdb=" CG GLU 1 114 " ideal model delta sigma weight residual 1.520 1.491 0.029 3.00e-02 1.11e+03 9.49e-01 bond pdb=" CB GLU B 114 " pdb=" CG GLU B 114 " ideal model delta sigma weight residual 1.520 1.491 0.029 3.00e-02 1.11e+03 9.49e-01 bond pdb=" CB GLU u 114 " pdb=" CG GLU u 114 " ideal model delta sigma weight residual 1.520 1.491 0.029 3.00e-02 1.11e+03 9.49e-01 bond pdb=" CB GLU o 114 " pdb=" CG GLU o 114 " ideal model delta sigma weight residual 1.520 1.491 0.029 3.00e-02 1.11e+03 9.49e-01 bond pdb=" CB GLU V 114 " pdb=" CG GLU V 114 " ideal model delta sigma weight residual 1.520 1.491 0.029 3.00e-02 1.11e+03 9.49e-01 ... (remaining 81055 not shown) Histogram of bond angle deviations from ideal: 101.24 - 107.79: 3768 107.79 - 114.34: 43176 114.34 - 120.89: 35107 120.89 - 127.44: 27449 127.44 - 133.99: 660 Bond angle restraints: 110160 Sorted by residual: angle pdb=" CB LYS h 206 " pdb=" CG LYS h 206 " pdb=" CD LYS h 206 " ideal model delta sigma weight residual 111.30 116.56 -5.26 2.30e+00 1.89e-01 5.24e+00 angle pdb=" CB LYS K 206 " pdb=" CG LYS K 206 " pdb=" CD LYS K 206 " ideal model delta sigma weight residual 111.30 116.56 -5.26 2.30e+00 1.89e-01 5.24e+00 angle pdb=" CB LYS W 206 " pdb=" CG LYS W 206 " pdb=" CD LYS W 206 " ideal model delta sigma weight residual 111.30 116.56 -5.26 2.30e+00 1.89e-01 5.24e+00 angle pdb=" CB LYS I 206 " pdb=" CG LYS I 206 " pdb=" CD LYS I 206 " ideal model delta sigma weight residual 111.30 116.56 -5.26 2.30e+00 1.89e-01 5.24e+00 angle pdb=" CB LYS b 206 " pdb=" CG LYS b 206 " pdb=" CD LYS b 206 " ideal model delta sigma weight residual 111.30 116.56 -5.26 2.30e+00 1.89e-01 5.24e+00 ... (remaining 110155 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.72: 39480 14.72 - 29.44: 5340 29.44 - 44.16: 1500 44.16 - 58.88: 600 58.88 - 73.60: 180 Dihedral angle restraints: 47100 sinusoidal: 18480 harmonic: 28620 Sorted by residual: dihedral pdb=" CA GLY e 109 " pdb=" C GLY e 109 " pdb=" N PRO e 110 " pdb=" CA PRO e 110 " ideal model delta harmonic sigma weight residual 180.00 137.81 42.19 0 5.00e+00 4.00e-02 7.12e+01 dihedral pdb=" CA GLY k 109 " pdb=" C GLY k 109 " pdb=" N PRO k 110 " pdb=" CA PRO k 110 " ideal model delta harmonic sigma weight residual 180.00 137.81 42.19 0 5.00e+00 4.00e-02 7.12e+01 dihedral pdb=" CA GLY d 109 " pdb=" C GLY d 109 " pdb=" N PRO d 110 " pdb=" CA PRO d 110 " ideal model delta harmonic sigma weight residual 180.00 137.81 42.19 0 5.00e+00 4.00e-02 7.12e+01 ... (remaining 47097 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 6797 0.025 - 0.051: 2479 0.051 - 0.076: 1092 0.076 - 0.101: 642 0.101 - 0.126: 690 Chirality restraints: 11700 Sorted by residual: chirality pdb=" CA PRO w 176 " pdb=" N PRO w 176 " pdb=" C PRO w 176 " pdb=" CB PRO w 176 " both_signs ideal model delta sigma weight residual False 2.72 2.59 0.13 2.00e-01 2.50e+01 4.00e-01 chirality pdb=" CA PRO D 176 " pdb=" N PRO D 176 " pdb=" C PRO D 176 " pdb=" CB PRO D 176 " both_signs ideal model delta sigma weight residual False 2.72 2.59 0.13 2.00e-01 2.50e+01 4.00e-01 chirality pdb=" CA PRO 5 176 " pdb=" N PRO 5 176 " pdb=" C PRO 5 176 " pdb=" CB PRO 5 176 " both_signs ideal model delta sigma weight residual False 2.72 2.59 0.13 2.00e-01 2.50e+01 4.00e-01 ... (remaining 11697 not shown) Planarity restraints: 14520 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY O 109 " -0.053 5.00e-02 4.00e+02 8.02e-02 1.03e+01 pdb=" N PRO O 110 " 0.139 5.00e-02 4.00e+02 pdb=" CA PRO O 110 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO O 110 " -0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY G 109 " -0.053 5.00e-02 4.00e+02 8.02e-02 1.03e+01 pdb=" N PRO G 110 " 0.139 5.00e-02 4.00e+02 pdb=" CA PRO G 110 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO G 110 " -0.044 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY f 109 " -0.053 5.00e-02 4.00e+02 8.02e-02 1.03e+01 pdb=" N PRO f 110 " 0.139 5.00e-02 4.00e+02 pdb=" CA PRO f 110 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO f 110 " -0.044 5.00e-02 4.00e+02 ... (remaining 14517 not shown) Histogram of nonbonded interaction distances: 0.07 - 1.04: 60 1.04 - 2.00: 0 2.00 - 2.97: 37068 2.97 - 3.93: 186231 3.93 - 4.90: 393619 Warning: very small nonbonded interaction distances. Nonbonded interactions: 616978 Sorted by model distance: nonbonded pdb=" O HOH A 304 " pdb=" O HOH U 304 " model vdw 0.073 2.440 nonbonded pdb=" O HOH s 304 " pdb=" O HOH t 304 " model vdw 0.073 2.440 nonbonded pdb=" O HOH 7 304 " pdb=" O HOH 8 304 " model vdw 0.073 2.440 nonbonded pdb=" O HOH 8 304 " pdb=" O HOH l 304 " model vdw 0.073 2.440 nonbonded pdb=" O HOH N 304 " pdb=" O HOH 0 304 " model vdw 0.073 2.440 ... (remaining 616973 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.350 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 29.540 Check model and map are aligned: 0.920 Set scattering table: 0.560 Process input model: 180.180 Find NCS groups from input model: 4.470 Set up NCS constraints: 1.160 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:13.190 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 237.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 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 : 0.004 0.038 81060 Z= 0.283 Angle : 0.669 5.264 110160 Z= 0.370 Chirality : 0.044 0.126 11700 Planarity : 0.008 0.080 14520 Dihedral : 16.134 73.598 28740 Min Nonbonded Distance : 0.073 Molprobity Statistics. All-atom Clashscore : 3.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.27 % Favored : 92.73 % Rotamer: Outliers : 3.57 % Allowed : 17.86 % Favored : 78.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % 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: 9900 helix: -5.18 (0.03), residues: 720 sheet: -1.12 (0.08), residues: 4020 loop : -2.22 (0.08), residues: 5160 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP W 80 HIS 0.007 0.001 HIS Y 188 PHE 0.008 0.001 PHE 4 222 TYR 0.010 0.002 TYR K 101 ARG 0.002 0.000 ARG B 224 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1788 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 1488 time to evaluate : 6.955 Fit side-chains outliers start: 300 outliers final: 24 residues processed: 1680 average time/residue: 1.7580 time to fit residues: 3824.7102 Evaluate side-chains 1440 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 1416 time to evaluate : 6.846 Switching outliers to nearest non-outliers outliers start: 24 outliers final: 24 residues processed: 0 time to fit residues: 9.0373 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 962 optimal weight: 9.9990 chunk 864 optimal weight: 0.0970 chunk 479 optimal weight: 2.9990 chunk 295 optimal weight: 0.0970 chunk 582 optimal weight: 7.9990 chunk 461 optimal weight: 6.9990 chunk 893 optimal weight: 3.9990 chunk 345 optimal weight: 0.9980 chunk 543 optimal weight: 8.9990 chunk 665 optimal weight: 7.9990 chunk 1035 optimal weight: 0.7980 overall best weight: 0.9978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 81 GLN a 149 HIS a 207 ASN A 81 GLN A 149 HIS A 164 ASN A 207 ASN B 81 GLN B 149 HIS B 178 HIS B 207 ASN C 75 GLN C 81 GLN C 149 HIS C 178 HIS C 184 GLN C 207 ASN D 70 ASN D 81 GLN D 149 HIS D 158 HIS D 207 ASN ** E 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 81 GLN E 149 HIS E 158 HIS E 207 ASN F 81 GLN F 149 HIS F 207 ASN G 81 GLN G 149 HIS G 164 ASN G 207 ASN H 81 GLN H 149 HIS H 183 ASN H 207 ASN I 75 GLN I 81 GLN I 149 HIS J 81 GLN J 207 ASN K 81 GLN K 149 HIS K 154 GLN K 207 ASN L 70 ASN L 81 GLN L 149 HIS L 158 HIS L 207 ASN M 81 GLN M 149 HIS M 207 ASN N 81 GLN N 149 HIS N 164 ASN N 178 HIS N 207 ASN O 81 GLN O 164 ASN O 207 ASN P 81 GLN P 149 HIS P 184 GLN P 207 ASN ** Q 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 81 GLN Q 149 HIS Q 154 GLN Q 164 ASN Q 207 ASN R 70 ASN R 81 GLN R 149 HIS R 158 HIS R 178 HIS R 207 ASN S 81 GLN S 149 HIS ** S 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 207 ASN T 81 GLN T 149 HIS T 178 HIS T 207 ASN U 81 GLN U 149 HIS U 164 ASN U 183 ASN U 207 ASN V 81 GLN V 149 HIS V 183 ASN V 207 ASN W 75 GLN W 81 GLN W 149 HIS W 207 ASN X 70 ASN X 81 GLN X 149 HIS X 158 HIS X 207 ASN Y 70 ASN Y 81 GLN Y 149 HIS Y 207 ASN Z 81 GLN Z 149 HIS Z 207 ASN 0 81 GLN 0 149 HIS 0 164 ASN 0 183 ASN 0 207 ASN 1 81 GLN 1 149 HIS 1 183 ASN ** 1 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 207 ASN 2 75 GLN 2 81 GLN 2 149 HIS 2 158 HIS 2 178 HIS 2 207 ASN 3 81 GLN 3 149 HIS 3 158 HIS 3 178 HIS 3 207 ASN 4 75 GLN 4 81 GLN 4 154 GLN 4 207 ASN 5 70 ASN 5 81 GLN 5 149 HIS 5 158 HIS 5 183 ASN 5 207 ASN 6 81 GLN 6 149 HIS 6 178 HIS 6 207 ASN 7 81 GLN 7 149 HIS 7 164 ASN 7 178 HIS 7 207 ASN 8 81 GLN 8 149 HIS 8 164 ASN 8 207 ASN 9 81 GLN 9 183 ASN 9 207 ASN b 75 GLN b 81 GLN b 149 HIS b 164 ASN b 207 ASN c 70 ASN c 81 GLN c 149 HIS c 207 ASN d 81 GLN d 149 HIS d 207 ASN e 75 GLN e 81 GLN e 149 HIS e 207 ASN f 149 HIS f 164 ASN f 178 HIS f 183 ASN f 207 ASN g 81 GLN g 149 HIS g 158 HIS g 207 ASN h 75 GLN h 81 GLN h 149 HIS h 178 HIS h 183 ASN i 70 ASN ** i 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 149 HIS i 188 HIS i 207 ASN j 70 ASN j 81 GLN j 149 HIS j 207 ASN k 81 GLN k 149 HIS k 158 HIS k 207 ASN l 81 GLN l 149 HIS l 164 ASN l 207 ASN m 81 GLN m 149 HIS m 207 ASN n 75 GLN n 81 GLN n 149 HIS n 154 GLN n 207 ASN o 149 HIS o 158 HIS o 164 ASN o 207 ASN p 81 GLN p 149 HIS p 154 GLN p 164 ASN p 183 ASN p 207 ASN q 70 ASN q 81 GLN q 149 HIS q 207 ASN r 81 GLN r 149 HIS r 158 HIS r 178 HIS r 207 ASN s 81 GLN s 149 HIS s 164 ASN s 207 ASN t 81 GLN t 149 HIS t 158 HIS t 164 ASN t 207 ASN u 81 GLN u 158 HIS u 178 HIS u 207 ASN v 75 GLN v 81 GLN v 149 HIS v 178 HIS ** v 184 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 207 ASN w 70 ASN w 81 GLN w 149 HIS w 158 HIS w 207 ASN x 81 GLN x 149 HIS x 207 ASN Total number of N/Q/H flips: 254 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7861 moved from start: 0.1900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.197 81060 Z= 0.460 Angle : 1.365 38.516 110160 Z= 0.710 Chirality : 0.069 0.856 11700 Planarity : 0.020 0.428 14520 Dihedral : 8.283 167.853 10740 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 2.02 % Allowed : 8.31 % Favored : 89.67 % Rotamer: Outliers : 6.14 % Allowed : 18.40 % Favored : 75.45 % Cbeta Deviations : 0.11 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 8.94 % Twisted General : 0.19 % 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: -3.44 (0.07), residues: 9900 helix: -4.40 (0.10), residues: 720 sheet: -1.06 (0.08), residues: 3540 loop : -2.93 (0.07), residues: 5640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.117 0.010 TRP t 80 HIS 0.082 0.007 HIS K 162 PHE 0.261 0.008 PHE U 92 TYR 0.182 0.009 TYR l 101 ARG 0.122 0.005 ARG r 111 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1978 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 516 poor density : 1462 time to evaluate : 6.813 Fit side-chains revert: symmetry clash outliers start: 516 outliers final: 100 residues processed: 1728 average time/residue: 1.7349 time to fit residues: 3908.0150 Evaluate side-chains 1472 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 1372 time to evaluate : 6.793 Switching outliers to nearest non-outliers outliers start: 100 outliers final: 50 residues processed: 52 average time/residue: 0.9314 time to fit residues: 83.9659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 575 optimal weight: 8.9990 chunk 321 optimal weight: 50.0000 chunk 861 optimal weight: 0.8980 chunk 704 optimal weight: 6.9990 chunk 285 optimal weight: 3.9990 chunk 1037 optimal weight: 1.9990 chunk 1120 optimal weight: 50.0000 chunk 923 optimal weight: 5.9990 chunk 1028 optimal weight: 20.0000 chunk 353 optimal weight: 0.6980 chunk 832 optimal weight: 1.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 75 GLN C 75 GLN C 184 GLN D 75 GLN G 154 GLN I 154 GLN I 207 ASN K 75 GLN K 154 GLN K 164 ASN N 75 GLN O 75 GLN O 149 HIS O 164 ASN P 184 GLN Q 154 GLN Q 178 HIS U 154 GLN U 164 ASN V 70 ASN W 75 GLN Z 213 ASN 2 75 GLN 4 75 GLN 4 154 GLN 5 75 GLN 7 164 ASN 9 149 HIS b 213 ASN e 178 HIS f 81 GLN f 164 ASN g 75 GLN h 75 GLN h 207 ASN i 81 GLN l 183 ASN m 70 ASN n 75 GLN n 213 ASN o 70 ASN o 158 HIS p 75 GLN p 154 GLN q 75 GLN s 164 ASN t 75 GLN u 70 ASN v 75 GLN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7971 moved from start: 0.2213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 81060 Z= 0.221 Angle : 0.686 9.552 110160 Z= 0.360 Chirality : 0.045 0.135 11700 Planarity : 0.007 0.092 14520 Dihedral : 6.718 179.784 10740 Min Nonbonded Distance : 1.892 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.10 % Favored : 92.89 % Rotamer: Outliers : 2.36 % Allowed : 21.13 % Favored : 76.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % 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: -2.46 (0.08), residues: 9900 helix: -3.56 (0.14), residues: 720 sheet: -0.55 (0.08), residues: 3660 loop : -2.19 (0.07), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 216 HIS 0.008 0.002 HIS o 188 PHE 0.025 0.002 PHE M 92 TYR 0.021 0.002 TYR 8 101 ARG 0.011 0.001 ARG A 111 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1622 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 1424 time to evaluate : 6.803 Fit side-chains outliers start: 198 outliers final: 71 residues processed: 1492 average time/residue: 1.8582 time to fit residues: 3559.5357 Evaluate side-chains 1439 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1368 time to evaluate : 6.897 Switching outliers to nearest non-outliers outliers start: 71 outliers final: 40 residues processed: 32 average time/residue: 0.9712 time to fit residues: 57.2022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 1024 optimal weight: 50.0000 chunk 779 optimal weight: 0.3980 chunk 538 optimal weight: 4.9990 chunk 114 optimal weight: 10.0000 chunk 494 optimal weight: 10.0000 chunk 696 optimal weight: 9.9990 chunk 1040 optimal weight: 2.9990 chunk 1101 optimal weight: 50.0000 chunk 543 optimal weight: 4.9990 chunk 986 optimal weight: 50.0000 chunk 296 optimal weight: 0.5980 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 164 ASN G 164 ASN G 183 ASN I 75 GLN I 154 GLN K 75 GLN L 183 ASN N 164 ASN N 183 ASN O 164 ASN P 183 ASN Q 183 ASN S 183 ASN U 164 ASN W 75 GLN W 154 GLN W 183 ASN Y 183 ASN 0 164 ASN 2 154 GLN 3 164 ASN 4 75 GLN 4 154 GLN 7 183 ASN 8 164 ASN 8 183 ASN c 183 ASN f 164 ASN h 75 GLN m 75 GLN o 75 GLN o 178 HIS p 154 GLN p 178 HIS q 183 ASN s 164 ASN t 183 ASN u 164 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8010 moved from start: 0.2438 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 81060 Z= 0.265 Angle : 0.712 5.963 110160 Z= 0.376 Chirality : 0.046 0.129 11700 Planarity : 0.007 0.083 14520 Dihedral : 6.741 179.899 10740 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 5.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.56 % Favored : 92.44 % Rotamer: Outliers : 2.56 % Allowed : 21.07 % Favored : 76.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.99 (0.08), residues: 9900 helix: -3.22 (0.16), residues: 720 sheet: -0.40 (0.08), residues: 3660 loop : -1.73 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP L 80 HIS 0.009 0.002 HIS 8 188 PHE 0.017 0.002 PHE M 92 TYR 0.019 0.002 TYR 8 101 ARG 0.008 0.001 ARG S 111 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1642 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 1427 time to evaluate : 6.848 Fit side-chains outliers start: 215 outliers final: 77 residues processed: 1500 average time/residue: 1.8396 time to fit residues: 3558.8033 Evaluate side-chains 1473 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 1396 time to evaluate : 6.802 Switching outliers to nearest non-outliers outliers start: 77 outliers final: 36 residues processed: 41 average time/residue: 1.2648 time to fit residues: 82.4827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 917 optimal weight: 7.9990 chunk 625 optimal weight: 50.0000 chunk 16 optimal weight: 7.9990 chunk 820 optimal weight: 7.9990 chunk 454 optimal weight: 50.0000 chunk 940 optimal weight: 9.9990 chunk 761 optimal weight: 1.9990 chunk 1 optimal weight: 1.9990 chunk 562 optimal weight: 0.7980 chunk 989 optimal weight: 7.9990 chunk 278 optimal weight: 6.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 178 HIS A 164 ASN B 164 ASN D 183 ASN F 158 HIS F 183 ASN G 164 ASN H 178 HIS N 164 ASN O 164 ASN O 183 ASN R 183 ASN U 164 ASN W 178 HIS 0 164 ASN 3 164 ASN 4 178 HIS 7 164 ASN 8 164 ASN f 164 ASN h 75 GLN j 183 ASN k 178 HIS n 178 HIS s 164 ASN s 183 ASN t 164 ASN u 164 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.2644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 81060 Z= 0.333 Angle : 0.776 6.429 110160 Z= 0.411 Chirality : 0.049 0.143 11700 Planarity : 0.008 0.080 14520 Dihedral : 6.963 179.625 10740 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.85 % Favored : 92.15 % Rotamer: Outliers : 3.20 % Allowed : 20.98 % Favored : 75.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.91 (0.08), residues: 9900 helix: -3.20 (0.16), residues: 720 sheet: -0.41 (0.08), residues: 3660 loop : -1.60 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP L 80 HIS 0.010 0.002 HIS 8 188 PHE 0.018 0.002 PHE e 92 TYR 0.016 0.003 TYR 8 101 ARG 0.008 0.001 ARG S 111 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1698 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 1429 time to evaluate : 7.025 Fit side-chains outliers start: 269 outliers final: 123 residues processed: 1538 average time/residue: 1.8097 time to fit residues: 3603.2857 Evaluate side-chains 1534 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 1411 time to evaluate : 6.827 Switching outliers to nearest non-outliers outliers start: 123 outliers final: 48 residues processed: 75 average time/residue: 0.9838 time to fit residues: 121.7928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 370 optimal weight: 3.9990 chunk 992 optimal weight: 2.9990 chunk 217 optimal weight: 0.2980 chunk 646 optimal weight: 10.0000 chunk 272 optimal weight: 8.9990 chunk 1102 optimal weight: 0.6980 chunk 915 optimal weight: 4.9990 chunk 510 optimal weight: 9.9990 chunk 91 optimal weight: 4.9990 chunk 364 optimal weight: 3.9990 chunk 579 optimal weight: 9.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 164 ASN G 164 ASN J 149 HIS K 93 ASN N 164 ASN O 164 ASN U 164 ASN 0 164 ASN 1 183 ASN 3 164 ASN 7 164 ASN 8 164 ASN 9 164 ASN f 164 ASN h 75 GLN l 164 ASN s 164 ASN t 164 ASN u 149 HIS u 164 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 moved from start: 0.2711 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 81060 Z= 0.238 Angle : 0.682 5.710 110160 Z= 0.359 Chirality : 0.045 0.127 11700 Planarity : 0.007 0.080 14520 Dihedral : 6.621 179.856 10740 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 5.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.43 % Favored : 92.57 % Rotamer: Outliers : 1.93 % Allowed : 22.07 % Favored : 76.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.71 (0.08), residues: 9900 helix: -2.99 (0.17), residues: 720 sheet: -0.30 (0.08), residues: 3660 loop : -1.45 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP o 216 HIS 0.006 0.001 HIS A 188 PHE 0.024 0.002 PHE q 92 TYR 0.013 0.002 TYR 8 101 ARG 0.009 0.001 ARG S 111 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1559 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1397 time to evaluate : 7.055 Fit side-chains revert: symmetry clash outliers start: 162 outliers final: 73 residues processed: 1467 average time/residue: 1.8505 time to fit residues: 3498.8898 Evaluate side-chains 1466 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 1393 time to evaluate : 6.828 Switching outliers to nearest non-outliers outliers start: 73 outliers final: 44 residues processed: 29 average time/residue: 1.4714 time to fit residues: 67.4290 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 1063 optimal weight: 50.0000 chunk 124 optimal weight: 3.9990 chunk 628 optimal weight: 10.0000 chunk 805 optimal weight: 20.0000 chunk 624 optimal weight: 8.9990 chunk 928 optimal weight: 10.0000 chunk 615 optimal weight: 20.0000 chunk 1098 optimal weight: 5.9990 chunk 687 optimal weight: 5.9990 chunk 669 optimal weight: 0.6980 chunk 507 optimal weight: 0.0980 overall best weight: 3.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 164 ASN G 164 ASN I 178 HIS K 93 ASN N 164 ASN O 164 ASN U 164 ASN V 178 HIS 0 164 ASN 1 178 HIS 1 183 ASN 3 164 ASN 7 164 ASN 8 164 ASN 9 164 ASN f 164 ASN l 164 ASN s 164 ASN t 164 ASN u 164 ASN x 178 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.2798 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 81060 Z= 0.296 Angle : 0.743 6.158 110160 Z= 0.393 Chirality : 0.047 0.132 11700 Planarity : 0.007 0.076 14520 Dihedral : 6.833 179.967 10740 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.94 % Favored : 92.06 % Rotamer: Outliers : 2.05 % Allowed : 22.50 % Favored : 75.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.77 (0.08), residues: 9900 helix: -3.11 (0.16), residues: 720 sheet: -0.36 (0.08), residues: 3660 loop : -1.48 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP O 216 HIS 0.008 0.002 HIS 8 188 PHE 0.020 0.002 PHE K 92 TYR 0.014 0.002 TYR 8 101 ARG 0.008 0.001 ARG Z 111 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1591 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1419 time to evaluate : 7.601 Fit side-chains outliers start: 172 outliers final: 79 residues processed: 1490 average time/residue: 1.8430 time to fit residues: 3538.2786 Evaluate side-chains 1487 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 1408 time to evaluate : 6.884 Switching outliers to nearest non-outliers outliers start: 79 outliers final: 44 residues processed: 35 average time/residue: 1.2991 time to fit residues: 72.5287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 679 optimal weight: 7.9990 chunk 438 optimal weight: 9.9990 chunk 656 optimal weight: 0.7980 chunk 330 optimal weight: 0.0010 chunk 215 optimal weight: 6.9990 chunk 212 optimal weight: 5.9990 chunk 698 optimal weight: 7.9990 chunk 748 optimal weight: 3.9990 chunk 543 optimal weight: 5.9990 chunk 102 optimal weight: 0.6980 chunk 863 optimal weight: 5.9990 overall best weight: 2.2990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 164 ASN G 164 ASN K 93 ASN N 93 ASN N 164 ASN O 164 ASN P 164 ASN U 164 ASN 0 164 ASN 3 164 ASN 7 164 ASN 8 164 ASN 9 164 ASN f 164 ASN l 164 ASN s 164 ASN t 164 ASN u 164 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 moved from start: 0.2824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 81060 Z= 0.233 Angle : 0.677 5.634 110160 Z= 0.356 Chirality : 0.045 0.127 11700 Planarity : 0.007 0.078 14520 Dihedral : 6.552 179.827 10740 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 5.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 1.30 % Allowed : 22.82 % Favored : 75.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.63 (0.08), residues: 9900 helix: -2.94 (0.17), residues: 720 sheet: -0.26 (0.08), residues: 3660 loop : -1.40 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP o 216 HIS 0.006 0.001 HIS A 188 PHE 0.019 0.001 PHE n 92 TYR 0.012 0.002 TYR 8 101 ARG 0.008 0.001 ARG Z 111 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1495 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 1386 time to evaluate : 6.859 Fit side-chains revert: symmetry clash outliers start: 109 outliers final: 59 residues processed: 1451 average time/residue: 1.8530 time to fit residues: 3455.8770 Evaluate side-chains 1440 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 1381 time to evaluate : 6.790 Switching outliers to nearest non-outliers outliers start: 59 outliers final: 45 residues processed: 14 average time/residue: 1.3388 time to fit residues: 34.9454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 999 optimal weight: 3.9990 chunk 1052 optimal weight: 20.0000 chunk 960 optimal weight: 3.9990 chunk 1023 optimal weight: 10.0000 chunk 616 optimal weight: 5.9990 chunk 446 optimal weight: 6.9990 chunk 804 optimal weight: 5.9990 chunk 314 optimal weight: 3.9990 chunk 925 optimal weight: 0.7980 chunk 968 optimal weight: 50.0000 chunk 1020 optimal weight: 9.9990 overall best weight: 3.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN A 183 ASN B 164 ASN F 178 HIS G 164 ASN J 178 HIS K 93 ASN K 178 HIS N 164 ASN O 164 ASN P 164 ASN P 178 HIS U 164 ASN Z 178 HIS 0 164 ASN 1 164 ASN 3 164 ASN 7 164 ASN 8 164 ASN 9 164 ASN 9 178 HIS d 178 HIS f 164 ASN l 164 ASN s 164 ASN t 164 ASN u 164 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8031 moved from start: 0.2879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 81060 Z= 0.320 Angle : 0.765 6.323 110160 Z= 0.405 Chirality : 0.048 0.136 11700 Planarity : 0.007 0.075 14520 Dihedral : 6.886 179.995 10740 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 6.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.95 % Favored : 92.05 % Rotamer: Outliers : 1.43 % Allowed : 22.80 % Favored : 75.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.08), residues: 9900 helix: -3.17 (0.16), residues: 720 sheet: -0.35 (0.08), residues: 3660 loop : -1.50 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.003 TRP O 216 HIS 0.008 0.002 HIS A 188 PHE 0.024 0.002 PHE j 92 TYR 0.014 0.003 TYR 5 190 ARG 0.009 0.001 ARG S 111 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1535 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 1415 time to evaluate : 6.895 Fit side-chains revert: symmetry clash outliers start: 120 outliers final: 71 residues processed: 1485 average time/residue: 1.8470 time to fit residues: 3542.6466 Evaluate side-chains 1477 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 1406 time to evaluate : 6.924 Switching outliers to nearest non-outliers outliers start: 71 outliers final: 52 residues processed: 19 average time/residue: 1.2822 time to fit residues: 43.4763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 672 optimal weight: 6.9990 chunk 1082 optimal weight: 50.0000 chunk 660 optimal weight: 1.9990 chunk 513 optimal weight: 8.9990 chunk 752 optimal weight: 0.9990 chunk 1135 optimal weight: 1.9990 chunk 1045 optimal weight: 8.9990 chunk 904 optimal weight: 1.9990 chunk 93 optimal weight: 50.0000 chunk 698 optimal weight: 7.9990 chunk 554 optimal weight: 5.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 164 ASN G 164 ASN J 164 ASN K 93 ASN ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 164 ASN O 164 ASN P 164 ASN U 164 ASN 0 164 ASN 1 164 ASN 3 164 ASN 7 164 ASN 8 164 ASN 9 164 ASN f 164 ASN g 164 ASN l 164 ASN s 164 ASN t 164 ASN u 164 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8012 moved from start: 0.2889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 81060 Z= 0.250 Angle : 0.699 5.678 110160 Z= 0.367 Chirality : 0.046 0.127 11700 Planarity : 0.007 0.078 14520 Dihedral : 6.636 179.762 10740 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.30 % Favored : 92.70 % Rotamer: Outliers : 1.00 % Allowed : 23.14 % Favored : 75.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.68 (0.08), residues: 9900 helix: -3.01 (0.17), residues: 720 sheet: -0.26 (0.08), residues: 3660 loop : -1.45 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP L 80 HIS 0.006 0.001 HIS 8 188 PHE 0.019 0.002 PHE j 92 TYR 0.012 0.002 TYR 8 101 ARG 0.010 0.001 ARG S 111 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 19800 Ramachandran restraints generated. 9900 Oldfield, 0 Emsley, 9900 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1471 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 1387 time to evaluate : 8.265 Fit side-chains revert: symmetry clash outliers start: 84 outliers final: 60 residues processed: 1447 average time/residue: 1.8574 time to fit residues: 3477.9392 Evaluate side-chains 1445 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1385 time to evaluate : 6.803 Switching outliers to nearest non-outliers outliers start: 60 outliers final: 53 residues processed: 7 average time/residue: 1.0009 time to fit residues: 19.8557 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1140 random chunks: chunk 718 optimal weight: 0.4980 chunk 963 optimal weight: 0.0000 chunk 277 optimal weight: 2.9990 chunk 833 optimal weight: 8.9990 chunk 133 optimal weight: 10.0000 chunk 251 optimal weight: 2.9990 chunk 905 optimal weight: 10.0000 chunk 379 optimal weight: 50.0000 chunk 930 optimal weight: 50.0000 chunk 114 optimal weight: 10.0000 chunk 166 optimal weight: 5.9990 overall best weight: 2.4990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 164 ASN B 164 ASN G 164 ASN J 164 ASN K 93 ASN ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 164 ASN O 164 ASN P 164 ASN U 164 ASN V 164 ASN 0 164 ASN 1 164 ASN 3 164 ASN 7 164 ASN 8 164 ASN 9 164 ASN f 164 ASN g 93 ASN g 164 ASN l 164 ASN s 164 ASN t 164 ASN u 164 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4281 r_free = 0.4281 target = 0.204037 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.151099 restraints weight = 85051.104| |-----------------------------------------------------------------------------| r_work (start): 0.3753 rms_B_bonded: 2.49 r_work: 0.3675 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.3586 rms_B_bonded: 3.56 restraints_weight: 0.2500 r_work (final): 0.3586 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.2891 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 81060 Z= 0.244 Angle : 0.694 5.622 110160 Z= 0.365 Chirality : 0.045 0.126 11700 Planarity : 0.007 0.076 14520 Dihedral : 6.606 179.939 10740 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.31 % Favored : 92.69 % Rotamer: Outliers : 1.00 % Allowed : 23.21 % Favored : 75.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 9.09 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.67 (0.08), residues: 9900 helix: -3.01 (0.17), residues: 720 sheet: -0.25 (0.08), residues: 3660 loop : -1.45 (0.08), residues: 5520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP o 216 HIS 0.011 0.001 HIS f 188 PHE 0.023 0.002 PHE s 92 TYR 0.012 0.002 TYR d 101 ARG 0.010 0.001 ARG S 111 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 47855.03 seconds wall clock time: 821 minutes 4.79 seconds (49264.79 seconds total)