Starting phenix.real_space_refine on Sun Mar 17 20:04:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/03_2024/7epp_31248.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/03_2024/7epp_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_31248/03_2024/7epp_31248.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/03_2024/7epp_31248.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/03_2024/7epp_31248.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7epp_31248/03_2024/7epp_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-dev-5265/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: 34.47, per 1000 atoms: 0.43 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: 23.08 Conformation dependent library (CDL) restraints added in 10.7 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: 7.85 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: 55.58 Time building geometry restraints manager: 25.48 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: 7.380 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 29.510 Check model and map are aligned: 0.910 Set scattering table: 0.600 Process input model: 191.320 Find NCS groups from input model: 4.550 Set up NCS constraints: 1.240 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:12.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 248.590 ------------------------------------------------------------------------------- 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 : 6.974 Fit side-chains REVERT: a 92 PHE cc_start: 0.7128 (OUTLIER) cc_final: 0.6602 (t80) REVERT: a 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7200 (mppt) REVERT: A 92 PHE cc_start: 0.7155 (OUTLIER) cc_final: 0.6715 (t80) REVERT: A 137 ASP cc_start: 0.7169 (t0) cc_final: 0.6962 (p0) REVERT: A 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7735 (mtmm) REVERT: A 220 LYS cc_start: 0.8331 (tptt) cc_final: 0.7176 (mppt) REVERT: B 92 PHE cc_start: 0.7012 (OUTLIER) cc_final: 0.6499 (t80) REVERT: B 114 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7856 (mm-30) REVERT: B 164 ASN cc_start: 0.7897 (m110) cc_final: 0.7675 (m110) REVERT: B 220 LYS cc_start: 0.8436 (tptt) cc_final: 0.7426 (mppt) REVERT: B 229 ARG cc_start: 0.7581 (mtt180) cc_final: 0.7328 (mtt-85) REVERT: C 92 PHE cc_start: 0.7202 (OUTLIER) cc_final: 0.6724 (t80) REVERT: C 105 LYS cc_start: 0.8100 (ptmt) cc_final: 0.7704 (pttm) REVERT: C 220 LYS cc_start: 0.8346 (tptt) cc_final: 0.7379 (mppt) REVERT: C 229 ARG cc_start: 0.7518 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: D 92 PHE cc_start: 0.7072 (OUTLIER) cc_final: 0.6575 (t80) REVERT: D 105 LYS cc_start: 0.8198 (ptmt) cc_final: 0.7709 (pttm) REVERT: D 114 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7901 (mm-30) REVERT: D 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7959 (p) REVERT: E 92 PHE cc_start: 0.7076 (OUTLIER) cc_final: 0.6578 (t80) REVERT: E 105 LYS cc_start: 0.8198 (ptmt) cc_final: 0.7708 (pttm) REVERT: E 114 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7900 (mm-30) REVERT: E 230 SER cc_start: 0.8211 (OUTLIER) cc_final: 0.7960 (p) REVERT: F 92 PHE cc_start: 0.7129 (OUTLIER) cc_final: 0.6603 (t80) REVERT: F 220 LYS cc_start: 0.8300 (tptt) cc_final: 0.7200 (mppt) REVERT: G 92 PHE cc_start: 0.7155 (OUTLIER) cc_final: 0.6714 (t80) REVERT: G 137 ASP cc_start: 0.7169 (t0) cc_final: 0.6960 (p0) REVERT: G 187 LYS cc_start: 0.8036 (ttpt) cc_final: 0.7738 (mtmm) REVERT: G 220 LYS cc_start: 0.8329 (tptt) cc_final: 0.7175 (mppt) REVERT: H 92 PHE cc_start: 0.7010 (OUTLIER) cc_final: 0.6499 (t80) REVERT: H 114 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7851 (mm-30) REVERT: H 164 ASN cc_start: 0.7897 (m110) cc_final: 0.7676 (m110) REVERT: H 220 LYS cc_start: 0.8434 (tptt) cc_final: 0.7425 (mppt) REVERT: H 229 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7323 (mtt-85) REVERT: I 92 PHE cc_start: 0.7202 (OUTLIER) cc_final: 0.6726 (t80) REVERT: I 105 LYS cc_start: 0.8101 (ptmt) cc_final: 0.7706 (pttm) REVERT: I 220 LYS cc_start: 0.8347 (tptt) cc_final: 0.7380 (mppt) REVERT: I 229 ARG cc_start: 0.7523 (mtt180) cc_final: 0.7276 (mtt-85) REVERT: J 92 PHE cc_start: 0.7010 (OUTLIER) cc_final: 0.6498 (t80) REVERT: J 114 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7855 (mm-30) REVERT: J 164 ASN cc_start: 0.7896 (m110) cc_final: 0.7674 (m110) REVERT: J 220 LYS cc_start: 0.8436 (tptt) cc_final: 0.7426 (mppt) REVERT: J 229 ARG cc_start: 0.7582 (mtt180) cc_final: 0.7329 (mtt-85) REVERT: K 92 PHE cc_start: 0.7200 (OUTLIER) cc_final: 0.6723 (t80) REVERT: K 105 LYS cc_start: 0.8100 (ptmt) cc_final: 0.7704 (pttm) REVERT: K 220 LYS cc_start: 0.8346 (tptt) cc_final: 0.7379 (mppt) REVERT: K 229 ARG cc_start: 0.7517 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: L 92 PHE cc_start: 0.7072 (OUTLIER) cc_final: 0.6575 (t80) REVERT: L 105 LYS cc_start: 0.8199 (ptmt) cc_final: 0.7709 (pttm) REVERT: L 114 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7901 (mm-30) REVERT: L 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7958 (p) REVERT: M 92 PHE cc_start: 0.7128 (OUTLIER) cc_final: 0.6601 (t80) REVERT: M 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7200 (mppt) REVERT: N 92 PHE cc_start: 0.7158 (OUTLIER) cc_final: 0.6716 (t80) REVERT: N 137 ASP cc_start: 0.7168 (t0) cc_final: 0.6961 (p0) REVERT: N 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7735 (mtmm) REVERT: N 220 LYS cc_start: 0.8332 (tptt) cc_final: 0.7176 (mppt) REVERT: O 92 PHE cc_start: 0.7156 (OUTLIER) cc_final: 0.6699 (t80) REVERT: O 137 ASP cc_start: 0.7167 (t0) cc_final: 0.6959 (p0) REVERT: O 187 LYS cc_start: 0.8036 (ttpt) cc_final: 0.7737 (mtmm) REVERT: O 220 LYS cc_start: 0.8328 (tptt) cc_final: 0.7174 (mppt) REVERT: P 92 PHE cc_start: 0.7011 (OUTLIER) cc_final: 0.6499 (t80) REVERT: P 114 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7851 (mm-30) REVERT: P 164 ASN cc_start: 0.7899 (m110) cc_final: 0.7677 (m110) REVERT: P 220 LYS cc_start: 0.8434 (tptt) cc_final: 0.7425 (mppt) REVERT: P 229 ARG cc_start: 0.7575 (mtt180) cc_final: 0.7322 (mtt-85) REVERT: Q 92 PHE cc_start: 0.7202 (OUTLIER) cc_final: 0.6726 (t80) REVERT: Q 105 LYS cc_start: 0.8100 (ptmt) cc_final: 0.7706 (pttm) REVERT: Q 220 LYS cc_start: 0.8347 (tptt) cc_final: 0.7380 (mppt) REVERT: Q 229 ARG cc_start: 0.7522 (mtt180) cc_final: 0.7276 (mtt-85) REVERT: R 92 PHE cc_start: 0.7074 (OUTLIER) cc_final: 0.6577 (t80) REVERT: R 105 LYS cc_start: 0.8198 (ptmt) cc_final: 0.7708 (pttm) REVERT: R 114 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7900 (mm-30) REVERT: R 230 SER cc_start: 0.8210 (OUTLIER) cc_final: 0.7959 (p) REVERT: S 92 PHE cc_start: 0.7129 (OUTLIER) cc_final: 0.6604 (t80) REVERT: S 220 LYS cc_start: 0.8299 (tptt) cc_final: 0.7200 (mppt) REVERT: T 92 PHE cc_start: 0.7125 (OUTLIER) cc_final: 0.6599 (t80) REVERT: T 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7199 (mppt) REVERT: U 92 PHE cc_start: 0.7156 (OUTLIER) cc_final: 0.6710 (t80) REVERT: U 137 ASP cc_start: 0.7166 (t0) cc_final: 0.6962 (p0) REVERT: U 187 LYS cc_start: 0.8034 (ttpt) cc_final: 0.7738 (mtmm) REVERT: U 220 LYS cc_start: 0.8332 (tptt) cc_final: 0.7177 (mppt) REVERT: V 92 PHE cc_start: 0.7012 (OUTLIER) cc_final: 0.6506 (t80) REVERT: V 114 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7851 (mm-30) REVERT: V 164 ASN cc_start: 0.7898 (m110) cc_final: 0.7676 (m110) REVERT: V 220 LYS cc_start: 0.8435 (tptt) cc_final: 0.7425 (mppt) REVERT: V 229 ARG cc_start: 0.7577 (mtt180) cc_final: 0.7324 (mtt-85) REVERT: W 92 PHE cc_start: 0.7207 (OUTLIER) cc_final: 0.6728 (t80) REVERT: W 105 LYS cc_start: 0.8100 (ptmt) cc_final: 0.7705 (pttm) REVERT: W 220 LYS cc_start: 0.8346 (tptt) cc_final: 0.7378 (mppt) REVERT: W 229 ARG cc_start: 0.7522 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: X 92 PHE cc_start: 0.7077 (OUTLIER) cc_final: 0.6579 (t80) REVERT: X 105 LYS cc_start: 0.8199 (ptmt) cc_final: 0.7708 (pttm) REVERT: X 114 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7904 (mm-30) REVERT: X 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7958 (p) REVERT: Y 92 PHE cc_start: 0.7076 (OUTLIER) cc_final: 0.6578 (t80) REVERT: Y 105 LYS cc_start: 0.8199 (ptmt) cc_final: 0.7708 (pttm) REVERT: Y 114 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7904 (mm-30) REVERT: Y 230 SER cc_start: 0.8210 (OUTLIER) cc_final: 0.7959 (p) REVERT: Z 92 PHE cc_start: 0.7127 (OUTLIER) cc_final: 0.6601 (t80) REVERT: Z 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7200 (mppt) REVERT: 0 92 PHE cc_start: 0.7157 (OUTLIER) cc_final: 0.6711 (t80) REVERT: 0 137 ASP cc_start: 0.7166 (t0) cc_final: 0.6961 (p0) REVERT: 0 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7738 (mtmm) REVERT: 0 220 LYS cc_start: 0.8331 (tptt) cc_final: 0.7176 (mppt) REVERT: 1 92 PHE cc_start: 0.7013 (OUTLIER) cc_final: 0.6506 (t80) REVERT: 1 114 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7850 (mm-30) REVERT: 1 164 ASN cc_start: 0.7898 (m110) cc_final: 0.7676 (m110) REVERT: 1 220 LYS cc_start: 0.8435 (tptt) cc_final: 0.7425 (mppt) REVERT: 1 229 ARG cc_start: 0.7577 (mtt180) cc_final: 0.7323 (mtt-85) REVERT: 2 92 PHE cc_start: 0.7204 (OUTLIER) cc_final: 0.6727 (t80) REVERT: 2 105 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7703 (pttm) REVERT: 2 220 LYS cc_start: 0.8345 (tptt) cc_final: 0.7378 (mppt) REVERT: 2 229 ARG cc_start: 0.7522 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: 3 92 PHE cc_start: 0.7014 (OUTLIER) cc_final: 0.6502 (t80) REVERT: 3 114 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7851 (mm-30) REVERT: 3 164 ASN cc_start: 0.7897 (m110) cc_final: 0.7675 (m110) REVERT: 3 220 LYS cc_start: 0.8435 (tptt) cc_final: 0.7425 (mppt) REVERT: 3 229 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7322 (mtt-85) REVERT: 4 92 PHE cc_start: 0.7207 (OUTLIER) cc_final: 0.6729 (t80) REVERT: 4 105 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7703 (pttm) REVERT: 4 220 LYS cc_start: 0.8344 (tptt) cc_final: 0.7376 (mppt) REVERT: 4 229 ARG cc_start: 0.7521 (mtt180) cc_final: 0.7274 (mtt-85) REVERT: 5 92 PHE cc_start: 0.7073 (OUTLIER) cc_final: 0.6576 (t80) REVERT: 5 105 LYS cc_start: 0.8197 (ptmt) cc_final: 0.7707 (pttm) REVERT: 5 114 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7896 (mm-30) REVERT: 5 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7959 (p) REVERT: 6 92 PHE cc_start: 0.7128 (OUTLIER) cc_final: 0.6600 (t80) REVERT: 6 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7200 (mppt) REVERT: 7 92 PHE cc_start: 0.7160 (OUTLIER) cc_final: 0.6702 (t80) REVERT: 7 137 ASP cc_start: 0.7167 (t0) cc_final: 0.6961 (p0) REVERT: 7 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7737 (mtmm) REVERT: 7 220 LYS cc_start: 0.8332 (tptt) cc_final: 0.7177 (mppt) REVERT: 8 92 PHE cc_start: 0.7156 (OUTLIER) cc_final: 0.6715 (t80) REVERT: 8 137 ASP cc_start: 0.7167 (t0) cc_final: 0.6960 (p0) REVERT: 8 187 LYS cc_start: 0.8034 (ttpt) cc_final: 0.7737 (mtmm) REVERT: 8 220 LYS cc_start: 0.8331 (tptt) cc_final: 0.7177 (mppt) REVERT: 9 92 PHE cc_start: 0.7014 (OUTLIER) cc_final: 0.6501 (t80) REVERT: 9 114 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7851 (mm-30) REVERT: 9 164 ASN cc_start: 0.7895 (m110) cc_final: 0.7673 (m110) REVERT: 9 220 LYS cc_start: 0.8435 (tptt) cc_final: 0.7426 (mppt) REVERT: 9 229 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7322 (mtt-85) REVERT: b 92 PHE cc_start: 0.7206 (OUTLIER) cc_final: 0.6728 (t80) REVERT: b 105 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7704 (pttm) REVERT: b 220 LYS cc_start: 0.8343 (tptt) cc_final: 0.7377 (mppt) REVERT: b 229 ARG cc_start: 0.7522 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: c 92 PHE cc_start: 0.7073 (OUTLIER) cc_final: 0.6577 (t80) REVERT: c 105 LYS cc_start: 0.8197 (ptmt) cc_final: 0.7707 (pttm) REVERT: c 114 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7896 (mm-30) REVERT: c 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7960 (p) REVERT: d 92 PHE cc_start: 0.7124 (OUTLIER) cc_final: 0.6597 (t80) REVERT: d 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7199 (mppt) REVERT: e 92 PHE cc_start: 0.7129 (OUTLIER) cc_final: 0.6604 (t80) REVERT: e 220 LYS cc_start: 0.8299 (tptt) cc_final: 0.7200 (mppt) REVERT: f 92 PHE cc_start: 0.7154 (OUTLIER) cc_final: 0.6699 (t80) REVERT: f 137 ASP cc_start: 0.7170 (t0) cc_final: 0.6959 (p0) REVERT: f 187 LYS cc_start: 0.8036 (ttpt) cc_final: 0.7737 (mtmm) REVERT: f 220 LYS cc_start: 0.8330 (tptt) cc_final: 0.7174 (mppt) REVERT: g 92 PHE cc_start: 0.7013 (OUTLIER) cc_final: 0.6500 (t80) REVERT: g 114 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7851 (mm-30) REVERT: g 164 ASN cc_start: 0.7898 (m110) cc_final: 0.7677 (m110) REVERT: g 220 LYS cc_start: 0.8434 (tptt) cc_final: 0.7425 (mppt) REVERT: g 229 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7323 (mtt-85) REVERT: h 92 PHE cc_start: 0.7203 (OUTLIER) cc_final: 0.6727 (t80) REVERT: h 105 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7706 (pttm) REVERT: h 220 LYS cc_start: 0.8347 (tptt) cc_final: 0.7379 (mppt) REVERT: h 229 ARG cc_start: 0.7523 (mtt180) cc_final: 0.7276 (mtt-85) REVERT: i 92 PHE cc_start: 0.7076 (OUTLIER) cc_final: 0.6579 (t80) REVERT: i 105 LYS cc_start: 0.8198 (ptmt) cc_final: 0.7708 (pttm) REVERT: i 114 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7900 (mm-30) REVERT: i 230 SER cc_start: 0.8210 (OUTLIER) cc_final: 0.7959 (p) REVERT: j 92 PHE cc_start: 0.7073 (OUTLIER) cc_final: 0.6575 (t80) REVERT: j 105 LYS cc_start: 0.8197 (ptmt) cc_final: 0.7707 (pttm) REVERT: j 114 GLU cc_start: 0.8118 (mm-30) cc_final: 0.7896 (mm-30) REVERT: j 230 SER cc_start: 0.8210 (OUTLIER) cc_final: 0.7959 (p) REVERT: k 92 PHE cc_start: 0.7128 (OUTLIER) cc_final: 0.6600 (t80) REVERT: k 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7200 (mppt) REVERT: l 92 PHE cc_start: 0.7157 (OUTLIER) cc_final: 0.6699 (t80) REVERT: l 137 ASP cc_start: 0.7167 (t0) cc_final: 0.6961 (p0) REVERT: l 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7737 (mtmm) REVERT: l 220 LYS cc_start: 0.8332 (tptt) cc_final: 0.7178 (mppt) REVERT: m 92 PHE cc_start: 0.7015 (OUTLIER) cc_final: 0.6502 (t80) REVERT: m 114 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7851 (mm-30) REVERT: m 164 ASN cc_start: 0.7897 (m110) cc_final: 0.7674 (m110) REVERT: m 220 LYS cc_start: 0.8435 (tptt) cc_final: 0.7426 (mppt) REVERT: m 229 ARG cc_start: 0.7576 (mtt180) cc_final: 0.7322 (mtt-85) REVERT: n 92 PHE cc_start: 0.7204 (OUTLIER) cc_final: 0.6727 (t80) REVERT: n 105 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7704 (pttm) REVERT: n 220 LYS cc_start: 0.8344 (tptt) cc_final: 0.7376 (mppt) REVERT: n 229 ARG cc_start: 0.7522 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: o 92 PHE cc_start: 0.7012 (OUTLIER) cc_final: 0.6506 (t80) REVERT: o 114 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7851 (mm-30) REVERT: o 164 ASN cc_start: 0.7899 (m110) cc_final: 0.7678 (m110) REVERT: o 220 LYS cc_start: 0.8434 (tptt) cc_final: 0.7424 (mppt) REVERT: o 229 ARG cc_start: 0.7577 (mtt180) cc_final: 0.7323 (mtt-85) REVERT: p 92 PHE cc_start: 0.7203 (OUTLIER) cc_final: 0.6724 (t80) REVERT: p 105 LYS cc_start: 0.8099 (ptmt) cc_final: 0.7703 (pttm) REVERT: p 220 LYS cc_start: 0.8345 (tptt) cc_final: 0.7377 (mppt) REVERT: p 229 ARG cc_start: 0.7522 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: q 92 PHE cc_start: 0.7075 (OUTLIER) cc_final: 0.6577 (t80) REVERT: q 105 LYS cc_start: 0.8199 (ptmt) cc_final: 0.7708 (pttm) REVERT: q 114 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7904 (mm-30) REVERT: q 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7958 (p) REVERT: r 92 PHE cc_start: 0.7125 (OUTLIER) cc_final: 0.6601 (t80) REVERT: r 220 LYS cc_start: 0.8301 (tptt) cc_final: 0.7200 (mppt) REVERT: s 92 PHE cc_start: 0.7156 (OUTLIER) cc_final: 0.6710 (t80) REVERT: s 137 ASP cc_start: 0.7167 (t0) cc_final: 0.6962 (p0) REVERT: s 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7739 (mtmm) REVERT: s 220 LYS cc_start: 0.8331 (tptt) cc_final: 0.7176 (mppt) REVERT: t 92 PHE cc_start: 0.7153 (OUTLIER) cc_final: 0.6713 (t80) REVERT: t 137 ASP cc_start: 0.7169 (t0) cc_final: 0.6962 (p0) REVERT: t 187 LYS cc_start: 0.8035 (ttpt) cc_final: 0.7735 (mtmm) REVERT: t 220 LYS cc_start: 0.8331 (tptt) cc_final: 0.7176 (mppt) REVERT: u 92 PHE cc_start: 0.7010 (OUTLIER) cc_final: 0.6498 (t80) REVERT: u 114 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7856 (mm-30) REVERT: u 164 ASN cc_start: 0.7894 (m110) cc_final: 0.7672 (m110) REVERT: u 220 LYS cc_start: 0.8436 (tptt) cc_final: 0.7426 (mppt) REVERT: u 229 ARG cc_start: 0.7581 (mtt180) cc_final: 0.7328 (mtt-85) REVERT: v 92 PHE cc_start: 0.7204 (OUTLIER) cc_final: 0.6726 (t80) REVERT: v 105 LYS cc_start: 0.8100 (ptmt) cc_final: 0.7704 (pttm) REVERT: v 220 LYS cc_start: 0.8346 (tptt) cc_final: 0.7378 (mppt) REVERT: v 229 ARG cc_start: 0.7518 (mtt180) cc_final: 0.7275 (mtt-85) REVERT: w 92 PHE cc_start: 0.7072 (OUTLIER) cc_final: 0.6577 (t80) REVERT: w 105 LYS cc_start: 0.8198 (ptmt) cc_final: 0.7708 (pttm) REVERT: w 114 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7901 (mm-30) REVERT: w 230 SER cc_start: 0.8209 (OUTLIER) cc_final: 0.7959 (p) REVERT: x 92 PHE cc_start: 0.7129 (OUTLIER) cc_final: 0.6601 (t80) REVERT: x 220 LYS cc_start: 0.8300 (tptt) cc_final: 0.7200 (mppt) outliers start: 300 outliers final: 24 residues processed: 1680 average time/residue: 1.7397 time to fit residues: 3778.1154 Evaluate side-chains 1524 residues out of total 8400 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1428 time to evaluate : 8.482 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 92 PHE Chi-restraints excluded: chain A residue 92 PHE Chi-restraints excluded: chain A residue 177 THR Chi-restraints excluded: chain A residue 230 SER Chi-restraints excluded: chain B residue 92 PHE Chi-restraints excluded: chain C residue 92 PHE Chi-restraints excluded: chain D residue 92 PHE Chi-restraints excluded: chain D residue 230 SER Chi-restraints excluded: chain E residue 92 PHE Chi-restraints excluded: chain E residue 230 SER Chi-restraints excluded: chain F residue 92 PHE Chi-restraints excluded: chain G residue 92 PHE Chi-restraints excluded: chain G residue 177 THR Chi-restraints excluded: chain G residue 230 SER Chi-restraints excluded: chain H residue 92 PHE Chi-restraints excluded: chain I residue 92 PHE Chi-restraints excluded: chain J residue 92 PHE Chi-restraints excluded: chain K residue 92 PHE Chi-restraints excluded: chain L residue 92 PHE Chi-restraints excluded: chain L residue 230 SER Chi-restraints excluded: chain M residue 92 PHE Chi-restraints excluded: chain N residue 92 PHE Chi-restraints excluded: chain N residue 177 THR Chi-restraints excluded: chain N residue 230 SER Chi-restraints excluded: chain O residue 92 PHE Chi-restraints excluded: chain O residue 177 THR Chi-restraints excluded: chain O residue 230 SER Chi-restraints excluded: chain P residue 92 PHE Chi-restraints excluded: chain Q residue 92 PHE Chi-restraints excluded: chain R residue 92 PHE Chi-restraints excluded: chain R residue 230 SER Chi-restraints excluded: chain S residue 92 PHE Chi-restraints excluded: chain T residue 92 PHE Chi-restraints excluded: chain U residue 92 PHE Chi-restraints excluded: chain U residue 177 THR Chi-restraints excluded: chain U residue 230 SER Chi-restraints excluded: chain V residue 92 PHE Chi-restraints excluded: chain W residue 92 PHE Chi-restraints excluded: chain X residue 92 PHE Chi-restraints excluded: chain X residue 230 SER Chi-restraints excluded: chain Y residue 92 PHE Chi-restraints excluded: chain Y residue 230 SER Chi-restraints excluded: chain Z residue 92 PHE Chi-restraints excluded: chain 0 residue 92 PHE Chi-restraints excluded: chain 0 residue 177 THR Chi-restraints excluded: chain 0 residue 230 SER Chi-restraints excluded: chain 1 residue 92 PHE Chi-restraints excluded: chain 2 residue 92 PHE Chi-restraints excluded: chain 3 residue 92 PHE Chi-restraints excluded: chain 4 residue 92 PHE Chi-restraints excluded: chain 5 residue 92 PHE Chi-restraints excluded: chain 5 residue 230 SER Chi-restraints excluded: chain 6 residue 92 PHE Chi-restraints excluded: chain 7 residue 92 PHE Chi-restraints excluded: chain 7 residue 177 THR Chi-restraints excluded: chain 7 residue 230 SER Chi-restraints excluded: chain 8 residue 92 PHE Chi-restraints excluded: chain 8 residue 177 THR Chi-restraints excluded: chain 8 residue 230 SER Chi-restraints excluded: chain 9 residue 92 PHE Chi-restraints excluded: chain b residue 92 PHE Chi-restraints excluded: chain c residue 92 PHE Chi-restraints excluded: chain c residue 230 SER Chi-restraints excluded: chain d residue 92 PHE Chi-restraints excluded: chain e residue 92 PHE Chi-restraints excluded: chain f residue 92 PHE Chi-restraints excluded: chain f residue 177 THR Chi-restraints excluded: chain f residue 230 SER Chi-restraints excluded: chain g residue 92 PHE Chi-restraints excluded: chain h residue 92 PHE Chi-restraints excluded: chain i residue 92 PHE Chi-restraints excluded: chain i residue 230 SER Chi-restraints excluded: chain j residue 92 PHE Chi-restraints excluded: chain j residue 230 SER Chi-restraints excluded: chain k residue 92 PHE Chi-restraints excluded: chain l residue 92 PHE Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain l residue 230 SER Chi-restraints excluded: chain m residue 92 PHE Chi-restraints excluded: chain n residue 92 PHE Chi-restraints excluded: chain o residue 92 PHE Chi-restraints excluded: chain p residue 92 PHE Chi-restraints excluded: chain q residue 92 PHE Chi-restraints excluded: chain q residue 230 SER Chi-restraints excluded: chain r residue 92 PHE Chi-restraints excluded: chain s residue 92 PHE Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 230 SER Chi-restraints excluded: chain t residue 92 PHE Chi-restraints excluded: chain t residue 177 THR Chi-restraints excluded: chain t residue 230 SER Chi-restraints excluded: chain u residue 92 PHE Chi-restraints excluded: chain v residue 92 PHE Chi-restraints excluded: chain w residue 92 PHE Chi-restraints excluded: chain w residue 230 SER Chi-restraints excluded: chain x residue 92 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/iotbx/cli_parser.py", line 944, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/programs/real_space_refine.py", line 189, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1479, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1381, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1262, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 69.6565 > 50: distance: 61 - 64: 14.157 distance: 64 - 65: 9.139 distance: 65 - 66: 9.427 distance: 66 - 67: 7.856 distance: 66 - 68: 43.665 distance: 68 - 69: 33.558 distance: 68 - 74: 9.630 distance: 69 - 70: 40.583 distance: 69 - 72: 32.858 distance: 70 - 71: 43.767 distance: 70 - 75: 38.883 distance: 72 - 73: 61.722 distance: 73 - 74: 49.906 distance: 75 - 76: 29.566 distance: 76 - 77: 34.987 distance: 76 - 79: 17.611 distance: 77 - 78: 17.555 distance: 77 - 86: 47.862 distance: 79 - 80: 54.945 distance: 80 - 81: 57.238 distance: 81 - 82: 43.478 distance: 82 - 83: 43.930 distance: 83 - 84: 18.566 distance: 83 - 85: 29.371 distance: 86 - 87: 40.840 distance: 87 - 88: 9.451 distance: 87 - 90: 29.817 distance: 88 - 89: 45.801 distance: 88 - 94: 26.663 distance: 90 - 91: 26.496 distance: 90 - 92: 20.115 distance: 91 - 93: 11.739 distance: 94 - 95: 26.603 distance: 95 - 96: 52.998 distance: 95 - 98: 5.323 distance: 96 - 97: 44.142 distance: 96 - 102: 46.519 distance: 98 - 99: 52.155 distance: 99 - 100: 68.802 distance: 99 - 101: 48.840 distance: 102 - 103: 28.555 distance: 103 - 104: 16.795 distance: 103 - 106: 14.304 distance: 104 - 105: 24.002 distance: 104 - 111: 40.297 distance: 106 - 107: 15.580 distance: 107 - 108: 6.228 distance: 108 - 109: 6.114 distance: 108 - 110: 5.003 distance: 111 - 112: 52.195 distance: 112 - 113: 59.654 distance: 112 - 115: 24.093 distance: 113 - 114: 30.051 distance: 113 - 120: 59.168 distance: 115 - 116: 32.669 distance: 116 - 117: 19.570 distance: 117 - 118: 14.683 distance: 117 - 119: 12.454 distance: 120 - 121: 27.551 distance: 121 - 122: 36.552 distance: 121 - 124: 33.056 distance: 122 - 123: 15.909 distance: 122 - 128: 41.672 distance: 124 - 125: 21.937 distance: 125 - 126: 14.326 distance: 125 - 127: 22.311 distance: 128 - 129: 28.476 distance: 129 - 130: 10.770 distance: 129 - 132: 31.149 distance: 130 - 131: 54.373 distance: 130 - 136: 35.920 distance: 132 - 133: 46.166 distance: 133 - 134: 40.077 distance: 133 - 135: 47.329 distance: 136 - 137: 31.014 distance: 136 - 173: 24.685 distance: 137 - 138: 46.478 distance: 137 - 140: 54.713 distance: 138 - 139: 25.732 distance: 138 - 144: 29.064 distance: 139 - 170: 25.862 distance: 140 - 142: 55.090 distance: 141 - 143: 69.657