Starting phenix.real_space_refine on Fri Mar 15 22:09:11 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j4u_35978/03_2024/8j4u_35978_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j4u_35978/03_2024/8j4u_35978.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.97 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j4u_35978/03_2024/8j4u_35978.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j4u_35978/03_2024/8j4u_35978.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j4u_35978/03_2024/8j4u_35978_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j4u_35978/03_2024/8j4u_35978_trim_updated.pdb" } resolution = 2.97 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= 0.003 sd= 0.086 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: 7 Type Number sf(0) Gaussians P 39 5.49 5 Mg 1 5.21 5 S 151 5.16 5 C 41867 2.51 5 N 11152 2.21 5 O 12360 1.98 5 H 63203 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 139": "OD1" <-> "OD2" Residue "A TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ARG 194": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "A TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ARG 264": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "A PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 333": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 390": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ARG 392": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 14": "OD1" <-> "OD2" Residue "B PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 178": "OE1" <-> "OE2" Residue "B PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 188": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 236": "OD1" <-> "OD2" Residue "B TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 286": "OE1" <-> "OE2" Residue "B PHE 288": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 382": "OE1" <-> "OE2" Residue "B ARG 392": "NH1" <-> "NH2" Residue "C ARG 16": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C GLU 58": "OE1" <-> "OE2" Residue "C ASP 65": "OD1" <-> "OD2" Residue "C ARG 100": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C GLU 102": "OE1" <-> "OE2" Residue "C TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 250": "OD1" <-> "OD2" Residue "C TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 255": "OD1" <-> "OD2" Residue "C ASP 261": "OD1" <-> "OD2" Residue "C PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ARG 264": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 333": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ARG 392": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 87": "OD1" <-> "OD2" Residue "D GLU 88": "OE1" <-> "OE2" Residue "D ASP 103": "OD1" <-> "OD2" Residue "D PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 178": "OE1" <-> "OE2" Residue "D ARG 194": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 236": "OD1" <-> "OD2" Residue "D GLU 242": "OE1" <-> "OE2" Residue "D TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ARG 264": "NH1" <-> "NH2" Residue "D ARG 392": "NH1" <-> "NH2" Residue "D ASP 393": "OD1" <-> "OD2" Residue "E ASP 14": "OD1" <-> "OD2" Residue "E ASP 65": "OD1" <-> "OD2" Residue "E GLU 104": "OE1" <-> "OE2" Residue "E GLU 105": "OE1" <-> "OE2" Residue "E GLU 118": "OE1" <-> "OE2" Residue "E ASP 139": "OD1" <-> "OD2" Residue "E TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 202": "OD1" <-> "OD2" Residue "E TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 251": "OE1" <-> "OE2" Residue "E TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ARG 264": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "E TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F GLU 83": "OE1" <-> "OE2" Residue "F GLU 105": "OE1" <-> "OE2" Residue "F ARG 155": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "F PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F GLU 251": "OE1" <-> "OE2" Residue "F TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F GLU 286": "OE1" <-> "OE2" Residue "F PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F GLU 335": "OE1" <-> "OE2" Residue "F ARG 392": "NH1" <-> "NH2" Residue "G TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G GLU 88": "OE1" <-> "OE2" Residue "G GLU 102": "OE1" <-> "OE2" Residue "G GLU 105": "OE1" <-> "OE2" Residue "G GLU 118": "OE1" <-> "OE2" Residue "G PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G GLU 178": "OE1" <-> "OE2" Residue "G PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ARG 264": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "G PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G GLU 382": "OE1" <-> "OE2" Residue "G GLU 401": "OE1" <-> "OE2" Residue "H TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 103": "OD1" <-> "OD2" Residue "H GLU 104": "OE1" <-> "OE2" Residue "H GLU 107": "OE1" <-> "OE2" Residue "H PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 139": "OD1" <-> "OD2" Residue "H PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 255": "OD1" <-> "OD2" Residue "H ASP 260": "OD1" <-> "OD2" Residue "H PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H GLU 286": "OE1" <-> "OE2" Residue "H ARG 392": "NH1" <-> "NH2" Residue "H ASP 393": "OD1" <-> "OD2" Residue "H GLU 398": "OE1" <-> "OE2" Residue "I ASP 13": "OD1" <-> "OD2" Residue "I ASP 14": "OD1" <-> "OD2" Residue "I PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ASP 65": "OD1" <-> "OD2" Residue "I ASP 76": "OD1" <-> "OD2" Residue "I PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I GLU 132": "OE1" <-> "OE2" Residue "I ASP 139": "OD1" <-> "OD2" Residue "I PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ASP 260": "OD1" <-> "OD2" Residue "I ASP 261": "OD1" <-> "OD2" Residue "I ARG 264": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "I TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I GLU 293": "OE1" <-> "OE2" Residue "I PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ASP 311": "OD1" <-> "OD2" Residue "I GLU 335": "OE1" <-> "OE2" Residue "I PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ASP 397": "OD1" <-> "OD2" Residue "J TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J ASP 13": "OD1" <-> "OD2" Residue "J ASP 14": "OD1" <-> "OD2" Residue "J TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J GLU 104": "OE1" <-> "OE2" Residue "J GLU 107": "OE1" <-> "OE2" Residue "J PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J GLU 132": "OE1" <-> "OE2" Residue "J PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J PHE 165": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J GLU 178": "OE1" <-> "OE2" Residue "J PHE 188": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 233": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J ASP 261": "OD1" <-> "OD2" Residue "J TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J PHE 309": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 333": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J GLU 352": "OE1" <-> "OE2" Residue "J ARG 392": "NH1" <-> "NH2" Residue "K TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K GLU 102": "OE1" <-> "OE2" Residue "K TYR 219": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K ASP 236": "OD1" <-> "OD2" Residue "K TYR 252": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K ASP 255": "OD1" <-> "OD2" Residue "K ARG 264": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "K TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K PHE 288": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K ASP 311": "OD1" <-> "OD2" Residue "K GLU 382": "OE1" <-> "OE2" Residue "K GLU 401": "OE1" <-> "OE2" Residue "L GLU 12": "OE1" <-> "OE2" Residue "L PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ASP 47": "OD1" <-> "OD2" Residue "L TYR 116": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L GLU 132": "OE1" <-> "OE2" Residue "L ASP 139": "OD1" <-> "OD2" Residue "L PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ASP 202": "OD1" <-> "OD2" Residue "L TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L TYR 224": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L GLU 242": "OE1" <-> "OE2" Residue "L TYR 249": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ASP 250": "OD1" <-> "OD2" Residue "L ASP 255": "OD1" <-> "OD2" Residue "L TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L PHE 288": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L TYR 333": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L GLU 350": "OE1" <-> "OE2" Residue "L ARG 392": "NH1" <-> "NH2" Residue "L ASP 393": "OD1" <-> "OD2" Residue "L GLU 398": "OE1" <-> "OE2" Residue "M TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 29": "OE1" <-> "OE2" Residue "M ASP 50": "OD1" <-> "OD2" Residue "M TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 162": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 196": "OE1" <-> "OE2" Residue "M TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M ASP 234": "OD1" <-> "OD2" Residue "M GLU 248": "OE1" <-> "OE2" Residue "M TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M ARG 290": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "M TYR 299": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 352": "OE1" <-> "OE2" Residue "M ARG 366": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "M PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 386": "OE1" <-> "OE2" Residue "M GLU 401": "OE1" <-> "OE2" Residue "M ASP 404": "OD1" <-> "OD2" Residue "M TYR 419": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M ASP 430": "OD1" <-> "OD2" Residue "M ASP 444": "OD1" <-> "OD2" Residue "M GLU 459": "OE1" <-> "OE2" Residue "M TYR 470": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 498": "OE1" <-> "OE2" Residue "M PHE 507": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 520": "OE1" <-> "OE2" Residue "M ASP 595": "OD1" <-> "OD2" Residue "M PHE 598": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M GLU 600": "OE1" <-> "OE2" Residue "N ARG 92": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "N ASP 115": "OD1" <-> "OD2" Residue "N GLU 196": "OE1" <-> "OE2" Residue "N ASP 234": "OD1" <-> "OD2" Residue "N GLU 237": "OE1" <-> "OE2" Residue "N GLU 244": "OE1" <-> "OE2" Residue "N TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N ASP 304": "OD1" <-> "OD2" Residue "N PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N GLU 386": "OE1" <-> "OE2" Residue "N ASP 387": "OD1" <-> "OD2" Residue "N PHE 390": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N ASP 410": "OD1" <-> "OD2" Residue "N TYR 419": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N GLU 428": "OE1" <-> "OE2" Residue "N TYR 482": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N GLU 520": "OE1" <-> "OE2" Residue "N PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N TYR 548": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N GLU 551": "OE1" <-> "OE2" Residue "N ASP 595": "OD1" <-> "OD2" Residue "N PHE 598": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O ARG 34": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "O ARG 39": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "O GLU 149": "OE1" <-> "OE2" Residue "O GLU 196": "OE1" <-> "OE2" Residue "O TYR 253": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O ASP 316": "OD1" <-> "OD2" Residue "O ARG 330": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "O GLU 352": "OE1" <-> "OE2" Residue "O PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O GLU 401": "OE1" <-> "OE2" Residue "O GLU 428": "OE1" <-> "OE2" Residue "O ASP 430": "OD1" <-> "OD2" Residue "O ASP 444": "OD1" <-> "OD2" Residue "O GLU 455": "OE1" <-> "OE2" Residue "O GLU 478": "OE1" <-> "OE2" Residue "O GLU 489": "OE1" <-> "OE2" Residue "O TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O PHE 572": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P GLU 29": "OE1" <-> "OE2" Residue "P ARG 34": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "P PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ASP 67": "OD1" <-> "OD2" Residue "P GLU 142": "OE1" <-> "OE2" Residue "P ASP 207": "OD1" <-> "OD2" Residue "P GLU 229": "OE1" <-> "OE2" Residue "P GLU 237": "OE1" <-> "OE2" Residue "P TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ARG 290": "NH1" <-> "NH2" Residue "P TYR 299": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P GLU 301": "OE1" <-> "OE2" Residue "P ASP 303": "OD1" <-> "OD2" Residue "P PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ARG 389": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "P GLU 401": "OE1" <-> "OE2" Residue "P ASP 410": "OD1" <-> "OD2" Residue "P ASP 415": "OD1" <-> "OD2" Residue "P GLU 416": "OE1" <-> "OE2" Residue "P TYR 419": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P GLU 455": "OE1" <-> "OE2" Residue "P ARG 464": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "P TYR 470": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ARG 484": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "P GLU 489": "OE1" <-> "OE2" Residue "P TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P GLU 503": "OE1" <-> "OE2" Residue "P GLU 555": "OE1" <-> "OE2" Residue "P PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ARG 588": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "Q GLU 8": "OE1" <-> "OE2" Residue "Q ASP 67": "OD1" <-> "OD2" Residue "Q GLU 142": "OE1" <-> "OE2" Residue "Q PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q ARG 192": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "Q ASP 207": "OD1" <-> "OD2" Residue "Q GLU 244": "OE1" <-> "OE2" Residue "Q GLU 249": "OE1" <-> "OE2" Residue "Q TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q ASP 274": "OD1" <-> "OD2" Residue "Q TYR 299": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q GLU 324": "OE1" <-> "OE2" Residue "Q PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q ARG 389": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "Q GLU 455": "OE1" <-> "OE2" Residue "Q PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "Q TYR 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 499": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "Q GLU 503": "OE1" <-> "OE2" Residue "Q ARG 505": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "Q ARG 588": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "R ASP 50": "OD1" <-> "OD2" Residue "R PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R ASP 115": "OD1" <-> "OD2" Residue "R ASP 131": "OD1" <-> "OD2" Residue "R PHE 186": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R PHE 206": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R GLU 237": "OE1" <-> "OE2" Residue "R TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R TYR 250": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R PHE 293": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R ASP 303": "OD1" <-> "OD2" Residue "R PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R ASP 430": "OD1" <-> "OD2" Residue "R GLU 477": "OE1" <-> "OE2" Residue "R ASP 485": "OD1" <-> "OD2" Residue "R TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "R ASP 491": "OD1" <-> "OD2" Residue "R GLU 498": "OE1" <-> "OE2" Residue "R GLU 551": "OE1" <-> "OE2" Residue "R GLU 555": "OE1" <-> "OE2" Residue "R ASP 568": "OD1" <-> "OD2" Residue "R PHE 576": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 128773 Number of models: 1 Model: "" Number of chains: 35 Chain: "A" Number of atoms: 6277 Number of conformers: 1 Conformer: "" Number of residues, atoms: 398, 6277 Classifications: {'peptide': 398} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 386} Chain breaks: 1 Chain: "B" Number of atoms: 6260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 6260 Classifications: {'peptide': 401} Link IDs: {'PTRANS': 11, 'TRANS': 389} Chain breaks: 1 Chain: "C" Number of atoms: 6283 Number of conformers: 1 Conformer: "" Number of residues, atoms: 398, 6283 Classifications: {'peptide': 398} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 386} Chain breaks: 1 Chain: "D" Number of atoms: 6229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 398, 6229 Classifications: {'peptide': 398} Link IDs: {'PTRANS': 11, 'TRANS': 386} Chain breaks: 1 Chain: "E" Number of atoms: 6285 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 398, 6273 Classifications: {'peptide': 398} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 386} Chain breaks: 2 Conformer: "B" Number of residues, atoms: 398, 6273 Classifications: {'peptide': 398} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 386} Chain breaks: 2 bond proxies already assigned to first conformer: 6332 Chain: "F" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 6252 Classifications: {'peptide': 400} Link IDs: {'PTRANS': 11, 'TRANS': 388} Chain breaks: 1 Chain: "G" Number of atoms: 6220 Number of conformers: 1 Conformer: "" Number of residues, atoms: 395, 6220 Classifications: {'peptide': 395} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 384} Chain breaks: 2 Chain: "H" Number of atoms: 6254 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 6254 Classifications: {'peptide': 400} Link IDs: {'PTRANS': 11, 'TRANS': 388} Chain breaks: 1 Chain: "I" Number of atoms: 6153 Number of conformers: 1 Conformer: "" Number of residues, atoms: 390, 6153 Classifications: {'peptide': 390} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 379} Chain breaks: 2 Chain: "J" Number of atoms: 6232 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 6232 Classifications: {'peptide': 400} Link IDs: {'PTRANS': 11, 'TRANS': 388} Chain breaks: 1 Chain: "K" Number of atoms: 6179 Number of conformers: 1 Conformer: "" Number of residues, atoms: 400, 6179 Classifications: {'peptide': 400} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 388} Chain breaks: 1 Chain: "L" Number of atoms: 6260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 401, 6260 Classifications: {'peptide': 401} Link IDs: {'PTRANS': 11, 'TRANS': 389} Chain breaks: 1 Chain: "M" Number of atoms: 9042 Number of conformers: 1 Conformer: "" Number of residues, atoms: 573, 9042 Classifications: {'peptide': 573} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 550} Chain breaks: 2 Chain: "N" Number of atoms: 9041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 574, 9041 Classifications: {'peptide': 574} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 551} Chain breaks: 2 Chain: "O" Number of atoms: 9292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 585, 9292 Classifications: {'peptide': 585} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 561} Chain breaks: 1 Chain: "P" Number of atoms: 8832 Number of conformers: 1 Conformer: "" Number of residues, atoms: 559, 8832 Classifications: {'peptide': 559} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 535} Chain breaks: 3 Chain: "Q" Number of atoms: 8681 Number of conformers: 1 Conformer: "" Number of residues, atoms: 557, 8681 Classifications: {'peptide': 557} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 535} Chain breaks: 4 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Chain: "R" Number of atoms: 8413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 527, 8413 Classifications: {'peptide': 527} Link IDs: {'PTRANS': 19, 'TRANS': 507} Chain breaks: 3 Chain: "A" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 36 Unusual residues: {'AR6': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Time building chain proxies: 42.19, per 1000 atoms: 0.33 Number of scatterers: 128773 At special positions: 0 Unit cell: (192.03, 193.14, 223.11, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) S 151 16.00 P 39 15.00 Mg 1 11.99 O 12360 8.00 N 11152 7.00 C 41867 6.00 H 63203 1.00 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: 65.82 Conformation dependent library (CDL) restraints added in 10.1 seconds 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15094 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 359 helices and 58 sheets defined 50.7% alpha, 13.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 50.51 Creating SS restraints... Processing helix chain 'A' and resid 11 through 25 removed outlier: 3.693A pdb=" N HIS A 18 " --> pdb=" O ASP A 14 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TYR A 20 " --> pdb=" O ARG A 16 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N SER A 21 " --> pdb=" O SER A 17 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N GLN A 24 " --> pdb=" O TYR A 20 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N LEU A 25 " --> pdb=" O SER A 21 " (cutoff:3.500A) Processing helix chain 'A' and resid 33 through 39 removed outlier: 4.730A pdb=" N SER A 37 " --> pdb=" O GLY A 33 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N VAL A 38 " --> pdb=" O ALA A 34 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N GLY A 39 " --> pdb=" O GLY A 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 33 through 39' Processing helix chain 'A' and resid 44 through 56 removed outlier: 3.845A pdb=" N VAL A 48 " --> pdb=" O THR A 44 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N TRP A 49 " --> pdb=" O MET A 45 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N GLN A 54 " --> pdb=" O LYS A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 57 through 65 removed outlier: 3.953A pdb=" N GLY A 61 " --> pdb=" O PRO A 57 " (cutoff:3.500A) removed outlier: 4.935A pdb=" N ALA A 62 " --> pdb=" O GLU A 58 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU A 63 " --> pdb=" O LEU A 59 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE A 64 " --> pdb=" O LEU A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 71 through 78 Processing helix chain 'A' and resid 81 through 100 removed outlier: 3.775A pdb=" N LEU A 85 " --> pdb=" O ASN A 81 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE A 86 " --> pdb=" O VAL A 82 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LEU A 93 " --> pdb=" O ALA A 89 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N SER A 94 " --> pdb=" O THR A 90 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL A 95 " --> pdb=" O LYS A 91 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ALA A 96 " --> pdb=" O PHE A 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 124 removed outlier: 3.549A pdb=" N GLU A 105 " --> pdb=" O CYS A 101 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N GLU A 106 " --> pdb=" O GLU A 102 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N PHE A 108 " --> pdb=" O GLU A 104 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARG A 109 " --> pdb=" O GLU A 105 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N LYS A 110 " --> pdb=" O GLU A 106 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ILE A 111 " --> pdb=" O GLU A 107 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N LYS A 117 " --> pdb=" O SER A 113 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU A 118 " --> pdb=" O SER A 114 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N VAL A 119 " --> pdb=" O LEU A 115 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N THR A 120 " --> pdb=" O TYR A 116 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N LYS A 121 " --> pdb=" O LYS A 117 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ALA A 122 " --> pdb=" O GLU A 118 " (cutoff:3.500A) Processing helix chain 'A' and resid 141 through 155 removed outlier: 3.907A pdb=" N LYS A 145 " --> pdb=" O PHE A 141 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N GLU A 146 " --> pdb=" O LYS A 142 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ARG A 155 " --> pdb=" O LEU A 151 " (cutoff:3.500A) Processing helix chain 'A' and resid 171 through 181 removed outlier: 3.690A pdb=" N TRP A 175 " --> pdb=" O LEU A 171 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA A 176 " --> pdb=" O ALA A 172 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASP A 179 " --> pdb=" O TRP A 175 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N LEU A 180 " --> pdb=" O ALA A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 199 through 204 removed outlier: 4.414A pdb=" N LEU A 203 " --> pdb=" O GLN A 199 " (cutoff:3.500A) removed outlier: 5.992A pdb=" N ALA A 204 " --> pdb=" O ASN A 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 199 through 204' Processing helix chain 'A' and resid 244 through 252 Processing helix chain 'A' and resid 253 through 259 removed outlier: 4.051A pdb=" N ILE A 257 " --> pdb=" O ILE A 253 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASN A 258 " --> pdb=" O ASN A 254 " (cutoff:3.500A) Processing helix chain 'A' and resid 279 through 297 removed outlier: 4.619A pdb=" N VAL A 283 " --> pdb=" O THR A 279 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR A 284 " --> pdb=" O ILE A 280 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU A 286 " --> pdb=" O PHE A 282 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N MET A 287 " --> pdb=" O VAL A 283 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N PHE A 288 " --> pdb=" O TYR A 284 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ARG A 290 " --> pdb=" O GLU A 286 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N GLU A 293 " --> pdb=" O ARG A 289 " (cutoff:3.500A) removed outlier: 4.587A pdb=" N SER A 296 " --> pdb=" O GLY A 292 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N LYS A 297 " --> pdb=" O GLU A 293 " (cutoff:3.500A) Processing helix chain 'A' and resid 311 through 323 removed outlier: 3.693A pdb=" N ASN A 315 " --> pdb=" O ASP A 311 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY A 320 " --> pdb=" O ARG A 316 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA A 321 " --> pdb=" O ILE A 317 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU A 322 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 4.876A pdb=" N LEU A 323 " --> pdb=" O LEU A 319 " (cutoff:3.500A) Processing helix chain 'A' and resid 335 through 346 removed outlier: 3.740A pdb=" N ALA A 339 " --> pdb=" O GLU A 335 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS A 345 " --> pdb=" O THR A 341 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N GLY A 346 " --> pdb=" O LYS A 342 " (cutoff:3.500A) Processing helix chain 'A' and resid 349 through 361 removed outlier: 3.653A pdb=" N LEU A 358 " --> pdb=" O ALA A 354 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN A 360 " --> pdb=" O VAL A 356 " (cutoff:3.500A) removed outlier: 5.038A pdb=" N MET A 361 " --> pdb=" O THR A 357 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 376 removed outlier: 4.816A pdb=" N ALA A 375 " --> pdb=" O GLY A 371 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N TYR A 376 " --> pdb=" O GLY A 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 371 through 376' Processing helix chain 'A' and resid 377 through 385 removed outlier: 4.105A pdb=" N GLU A 382 " --> pdb=" O ASN A 378 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU A 384 " --> pdb=" O PHE A 380 " (cutoff:3.500A) Proline residue: A 385 - end of helix Processing helix chain 'A' and resid 396 through 407 removed outlier: 3.748A pdb=" N VAL A 400 " --> pdb=" O VAL A 396 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N GLU A 401 " --> pdb=" O ASP A 397 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ALA A 402 " --> pdb=" O GLU A 398 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE A 403 " --> pdb=" O LEU A 399 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA A 404 " --> pdb=" O VAL A 400 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LEU A 406 " --> pdb=" O ALA A 402 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N SER A 407 " --> pdb=" O ILE A 403 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 25 removed outlier: 3.643A pdb=" N SER C 17 " --> pdb=" O ASP C 13 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N TYR C 20 " --> pdb=" O ARG C 16 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N GLN C 24 " --> pdb=" O TYR C 20 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N LEU C 25 " --> pdb=" O SER C 21 " (cutoff:3.500A) Processing helix chain 'C' and resid 33 through 39 removed outlier: 4.749A pdb=" N SER C 37 " --> pdb=" O GLY C 33 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N VAL C 38 " --> pdb=" O ALA C 34 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N GLY C 39 " --> pdb=" O GLY C 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 33 through 39' Processing helix chain 'C' and resid 44 through 56 removed outlier: 3.697A pdb=" N VAL C 48 " --> pdb=" O THR C 44 " (cutoff:3.500A) Processing helix chain 'C' and resid 57 through 65 removed outlier: 4.605A pdb=" N GLY C 61 " --> pdb=" O PRO C 57 " (cutoff:3.500A) removed outlier: 4.917A pdb=" N ALA C 62 " --> pdb=" O GLU C 58 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU C 63 " --> pdb=" O LEU C 59 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ILE C 64 " --> pdb=" O LEU C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 71 through 78 Processing helix chain 'C' and resid 81 through 100 removed outlier: 3.522A pdb=" N LEU C 85 " --> pdb=" O ASN C 81 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N ASP C 87 " --> pdb=" O GLU C 83 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N GLU C 88 " --> pdb=" O LEU C 84 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA C 89 " --> pdb=" O LEU C 85 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU C 93 " --> pdb=" O ALA C 89 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 124 removed outlier: 4.462A pdb=" N GLU C 106 " --> pdb=" O GLU C 102 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N GLU C 107 " --> pdb=" O ASP C 103 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N PHE C 108 " --> pdb=" O GLU C 104 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG C 109 " --> pdb=" O GLU C 105 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LEU C 112 " --> pdb=" O PHE C 108 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N SER C 113 " --> pdb=" O ARG C 109 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N SER C 114 " --> pdb=" O LYS C 110 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N ALA C 122 " --> pdb=" O GLU C 118 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ALA C 123 " --> pdb=" O VAL C 119 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LEU C 124 " --> pdb=" O THR C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 141 through 155 removed outlier: 4.056A pdb=" N LYS C 145 " --> pdb=" O PHE C 141 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N GLU C 146 " --> pdb=" O LYS C 142 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU C 147 " --> pdb=" O TYR C 143 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ILE C 148 " --> pdb=" O HIS C 144 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN C 154 " --> pdb=" O LYS C 150 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ARG C 155 " --> pdb=" O LEU C 151 " (cutoff:3.500A) Processing helix chain 'C' and resid 171 through 181 removed outlier: 3.723A pdb=" N TRP C 175 " --> pdb=" O LEU C 171 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA C 176 " --> pdb=" O ALA C 172 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N ALA C 177 " --> pdb=" O LEU C 173 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N LEU C 180 " --> pdb=" O ALA C 176 " (cutoff:3.500A) Processing helix chain 'C' and resid 199 through 204 removed outlier: 5.173A pdb=" N LEU C 203 " --> pdb=" O GLN C 199 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N ALA C 204 " --> pdb=" O ASN C 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 199 through 204' Processing helix chain 'C' and resid 244 through 252 removed outlier: 3.871A pdb=" N ASP C 250 " --> pdb=" O SER C 246 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLU C 251 " --> pdb=" O GLN C 247 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 259 removed outlier: 3.850A pdb=" N ILE C 257 " --> pdb=" O ILE C 253 " (cutoff:3.500A) Processing helix chain 'C' and resid 279 through 297 removed outlier: 4.249A pdb=" N VAL C 283 " --> pdb=" O THR C 279 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLU C 286 " --> pdb=" O PHE C 282 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N MET C 287 " --> pdb=" O VAL C 283 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N PHE C 288 " --> pdb=" O TYR C 284 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ARG C 290 " --> pdb=" O GLU C 286 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LYS C 297 " --> pdb=" O GLU C 293 " (cutoff:3.500A) Processing helix chain 'C' and resid 311 through 323 removed outlier: 3.576A pdb=" N ARG C 316 " --> pdb=" O TYR C 312 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ILE C 317 " --> pdb=" O HIS C 313 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N LEU C 322 " --> pdb=" O ILE C 318 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LEU C 323 " --> pdb=" O LEU C 319 " (cutoff:3.500A) Processing helix chain 'C' and resid 335 through 346 removed outlier: 3.641A pdb=" N ALA C 339 " --> pdb=" O GLU C 335 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N THR C 341 " --> pdb=" O LYS C 337 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N LYS C 342 " --> pdb=" O GLU C 338 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL C 343 " --> pdb=" O ALA C 339 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY C 346 " --> pdb=" O LYS C 342 " (cutoff:3.500A) Processing helix chain 'C' and resid 349 through 361 removed outlier: 3.940A pdb=" N MET C 361 " --> pdb=" O THR C 357 " (cutoff:3.500A) Processing helix chain 'C' and resid 371 through 376 removed outlier: 4.662A pdb=" N ALA C 375 " --> pdb=" O GLY C 371 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N TYR C 376 " --> pdb=" O GLY C 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 371 through 376' Processing helix chain 'C' and resid 377 through 385 removed outlier: 3.679A pdb=" N LEU C 384 " --> pdb=" O PHE C 380 " (cutoff:3.500A) Proline residue: C 385 - end of helix Processing helix chain 'C' and resid 396 through 407 removed outlier: 3.615A pdb=" N GLU C 401 " --> pdb=" O ASP C 397 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ALA C 402 " --> pdb=" O GLU C 398 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ILE C 403 " --> pdb=" O LEU C 399 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA C 404 " --> pdb=" O VAL C 400 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N SER C 407 " --> pdb=" O ILE C 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 25 removed outlier: 4.261A pdb=" N SER B 17 " --> pdb=" O ASP B 13 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N TYR B 20 " --> pdb=" O ARG B 16 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER B 21 " --> pdb=" O SER B 17 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLN B 24 " --> pdb=" O TYR B 20 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N LEU B 25 " --> pdb=" O SER B 21 " (cutoff:3.500A) Processing helix chain 'B' and resid 33 through 39 removed outlier: 4.668A pdb=" N SER B 37 " --> pdb=" O GLY B 33 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N VAL B 38 " --> pdb=" O ALA B 34 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N GLY B 39 " --> pdb=" O GLY B 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 33 through 39' Processing helix chain 'B' and resid 44 through 56 removed outlier: 3.638A pdb=" N LYS B 50 " --> pdb=" O LYS B 46 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N TYR B 56 " --> pdb=" O PHE B 52 " (cutoff:3.500A) Processing helix chain 'B' and resid 57 through 65 removed outlier: 3.880A pdb=" N GLY B 61 " --> pdb=" O PRO B 57 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA B 62 " --> pdb=" O GLU B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 71 through 78 Processing helix chain 'B' and resid 81 through 100 removed outlier: 4.239A pdb=" N LEU B 85 " --> pdb=" O ASN B 81 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASP B 87 " --> pdb=" O GLU B 83 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU B 88 " --> pdb=" O LEU B 84 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N THR B 90 " --> pdb=" O ILE B 86 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LYS B 91 " --> pdb=" O ASP B 87 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N LEU B 93 " --> pdb=" O ALA B 89 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA B 96 " --> pdb=" O PHE B 92 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N THR B 98 " --> pdb=" O SER B 94 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 125 removed outlier: 3.991A pdb=" N GLU B 106 " --> pdb=" O GLU B 102 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N GLU B 107 " --> pdb=" O ASP B 103 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N PHE B 108 " --> pdb=" O GLU B 104 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ARG B 109 " --> pdb=" O GLU B 105 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER B 114 " --> pdb=" O LYS B 110 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU B 118 " --> pdb=" O SER B 114 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL B 119 " --> pdb=" O LEU B 115 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N THR B 120 " --> pdb=" O TYR B 116 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS B 121 " --> pdb=" O LYS B 117 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA B 122 " --> pdb=" O GLU B 118 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N ALA B 123 " --> pdb=" O VAL B 119 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N LEU B 124 " --> pdb=" O THR B 120 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N LEU B 125 " --> pdb=" O LYS B 121 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 155 removed outlier: 3.526A pdb=" N LYS B 145 " --> pdb=" O PHE B 141 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LEU B 147 " --> pdb=" O TYR B 143 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ILE B 148 " --> pdb=" O HIS B 144 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ARG B 155 " --> pdb=" O LEU B 151 " (cutoff:3.500A) Processing helix chain 'B' and resid 171 through 181 removed outlier: 4.044A pdb=" N ALA B 177 " --> pdb=" O LEU B 173 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ASP B 179 " --> pdb=" O TRP B 175 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N LEU B 180 " --> pdb=" O ALA B 176 " (cutoff:3.500A) Processing helix chain 'B' and resid 244 through 252 removed outlier: 3.803A pdb=" N ALA B 248 " --> pdb=" O SER B 244 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TYR B 249 " --> pdb=" O ALA B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 253 through 258 Processing helix chain 'B' and resid 281 through 297 removed outlier: 4.781A pdb=" N GLY B 285 " --> pdb=" O GLY B 281 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N GLU B 286 " --> pdb=" O PHE B 282 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N MET B 287 " --> pdb=" O VAL B 283 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N PHE B 288 " --> pdb=" O TYR B 284 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG B 289 " --> pdb=" O GLY B 285 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ARG B 290 " --> pdb=" O GLU B 286 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLY B 292 " --> pdb=" O PHE B 288 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU B 293 " --> pdb=" O ARG B 289 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LYS B 297 " --> pdb=" O GLU B 293 " (cutoff:3.500A) Processing helix chain 'B' and resid 311 through 323 removed outlier: 3.620A pdb=" N ARG B 316 " --> pdb=" O TYR B 312 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ILE B 317 " --> pdb=" O HIS B 313 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE B 318 " --> pdb=" O ILE B 314 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N LEU B 319 " --> pdb=" O ASN B 315 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LEU B 323 " --> pdb=" O LEU B 319 " (cutoff:3.500A) Processing helix chain 'B' and resid 335 through 346 removed outlier: 4.368A pdb=" N ALA B 339 " --> pdb=" O GLU B 335 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLY B 346 " --> pdb=" O LYS B 342 " (cutoff:3.500A) Processing helix chain 'B' and resid 349 through 361 removed outlier: 3.575A pdb=" N ALA B 354 " --> pdb=" O GLU B 350 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR B 357 " --> pdb=" O LYS B 353 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N MET B 361 " --> pdb=" O THR B 357 " (cutoff:3.500A) Processing helix chain 'B' and resid 376 through 385 removed outlier: 3.549A pdb=" N VAL B 381 " --> pdb=" O PHE B 377 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N GLU B 382 " --> pdb=" O ASN B 378 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N LEU B 384 " --> pdb=" O PHE B 380 " (cutoff:3.500A) Proline residue: B 385 - end of helix Processing helix chain 'B' and resid 395 through 408 removed outlier: 4.039A pdb=" N LEU B 399 " --> pdb=" O ILE B 395 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N VAL B 400 " --> pdb=" O VAL B 396 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ILE B 403 " --> pdb=" O LEU B 399 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N ALA B 404 " --> pdb=" O VAL B 400 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N ASN B 405 " --> pdb=" O GLU B 401 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N LEU B 406 " --> pdb=" O ALA B 402 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N SER B 407 " --> pdb=" O ILE B 403 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LYS B 408 " --> pdb=" O ALA B 404 " (cutoff:3.500A) Processing helix chain 'B' and resid 127 through 132 removed outlier: 4.175A pdb=" N PHE B 130 " --> pdb=" O GLY B 127 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ARG B 131 " --> pdb=" O GLU B 128 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLU B 132 " --> pdb=" O GLN B 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 127 through 132' Processing helix chain 'B' and resid 197 through 203 removed outlier: 3.658A pdb=" N ASN B 200 " --> pdb=" O TYR B 197 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N PHE B 201 " --> pdb=" O PRO B 198 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LEU B 203 " --> pdb=" O ASN B 200 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 279 removed outlier: 3.615A pdb=" N SER B 277 " --> pdb=" O ASN B 274 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N HIS B 278 " --> pdb=" O LYS B 275 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR B 279 " --> pdb=" O TYR B 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 274 through 279' Processing helix chain 'L' and resid 11 through 25 removed outlier: 4.080A pdb=" N SER L 17 " --> pdb=" O ASP L 13 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N TYR L 20 " --> pdb=" O ARG L 16 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN L 24 " --> pdb=" O TYR L 20 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LEU L 25 " --> pdb=" O SER L 21 " (cutoff:3.500A) Processing helix chain 'L' and resid 33 through 39 removed outlier: 4.787A pdb=" N SER L 37 " --> pdb=" O GLY L 33 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N VAL L 38 " --> pdb=" O ALA L 34 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N GLY L 39 " --> pdb=" O GLY L 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 33 through 39' Processing helix chain 'L' and resid 44 through 56 removed outlier: 3.678A pdb=" N VAL L 48 " --> pdb=" O THR L 44 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N TRP L 49 " --> pdb=" O MET L 45 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N LYS L 50 " --> pdb=" O LYS L 46 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N SER L 51 " --> pdb=" O ASP L 47 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ASN L 55 " --> pdb=" O SER L 51 " (cutoff:3.500A) Processing helix chain 'L' and resid 57 through 65 removed outlier: 3.878A pdb=" N GLY L 61 " --> pdb=" O PRO L 57 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ALA L 62 " --> pdb=" O GLU L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 71 through 78 Processing helix chain 'L' and resid 81 through 100 removed outlier: 4.296A pdb=" N LEU L 85 " --> pdb=" O ASN L 81 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ASP L 87 " --> pdb=" O GLU L 83 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU L 88 " --> pdb=" O LEU L 84 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LYS L 91 " --> pdb=" O ASP L 87 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU L 93 " --> pdb=" O ALA L 89 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N SER L 94 " --> pdb=" O THR L 90 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N VAL L 95 " --> pdb=" O LYS L 91 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA L 96 " --> pdb=" O PHE L 92 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N ARG L 99 " --> pdb=" O VAL L 95 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 125 removed outlier: 3.746A pdb=" N GLU L 105 " --> pdb=" O CYS L 101 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N GLU L 106 " --> pdb=" O GLU L 102 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLU L 107 " --> pdb=" O ASP L 103 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N LYS L 110 " --> pdb=" O GLU L 106 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE L 111 " --> pdb=" O GLU L 107 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU L 112 " --> pdb=" O PHE L 108 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N SER L 113 " --> pdb=" O ARG L 109 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ALA L 122 " --> pdb=" O GLU L 118 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ALA L 123 " --> pdb=" O VAL L 119 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N LEU L 124 " --> pdb=" O THR L 120 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N LEU L 125 " --> pdb=" O LYS L 121 " (cutoff:3.500A) Processing helix chain 'L' and resid 141 through 155 removed outlier: 4.031A pdb=" N LYS L 145 " --> pdb=" O PHE L 141 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ILE L 148 " --> pdb=" O HIS L 144 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN L 154 " --> pdb=" O LYS L 150 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N ARG L 155 " --> pdb=" O LEU L 151 " (cutoff:3.500A) Processing helix chain 'L' and resid 171 through 181 removed outlier: 3.962A pdb=" N ALA L 176 " --> pdb=" O ALA L 172 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ALA L 177 " --> pdb=" O LEU L 173 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ASP L 179 " --> pdb=" O TRP L 175 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LEU L 180 " --> pdb=" O ALA L 176 " (cutoff:3.500A) Processing helix chain 'L' and resid 244 through 252 Processing helix chain 'L' and resid 253 through 258 removed outlier: 3.727A pdb=" N ILE L 257 " --> pdb=" O ILE L 253 " (cutoff:3.500A) Processing helix chain 'L' and resid 281 through 297 removed outlier: 5.244A pdb=" N GLY L 285 " --> pdb=" O GLY L 281 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU L 286 " --> pdb=" O PHE L 282 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG L 290 " --> pdb=" O GLU L 286 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N LYS L 297 " --> pdb=" O GLU L 293 " (cutoff:3.500A) Processing helix chain 'L' and resid 311 through 323 removed outlier: 3.764A pdb=" N ILE L 317 " --> pdb=" O HIS L 313 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LEU L 319 " --> pdb=" O ASN L 315 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N GLY L 320 " --> pdb=" O ARG L 316 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LEU L 322 " --> pdb=" O ILE L 318 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N LEU L 323 " --> pdb=" O LEU L 319 " (cutoff:3.500A) Processing helix chain 'L' and resid 335 through 346 removed outlier: 4.009A pdb=" N ALA L 339 " --> pdb=" O GLU L 335 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LYS L 342 " --> pdb=" O GLU L 338 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N SER L 344 " --> pdb=" O ILE L 340 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS L 345 " --> pdb=" O THR L 341 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLY L 346 " --> pdb=" O LYS L 342 " (cutoff:3.500A) Processing helix chain 'L' and resid 349 through 361 removed outlier: 3.617A pdb=" N ILE L 355 " --> pdb=" O ALA L 351 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU L 358 " --> pdb=" O ALA L 354 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N MET L 361 " --> pdb=" O THR L 357 " (cutoff:3.500A) Processing helix chain 'L' and resid 376 through 385 removed outlier: 3.557A pdb=" N GLU L 382 " --> pdb=" O ASN L 378 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LEU L 384 " --> pdb=" O PHE L 380 " (cutoff:3.500A) Proline residue: L 385 - end of helix Processing helix chain 'L' and resid 395 through 408 removed outlier: 3.779A pdb=" N GLU L 401 " --> pdb=" O ASP L 397 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ILE L 403 " --> pdb=" O LEU L 399 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA L 404 " --> pdb=" O VAL L 400 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASN L 405 " --> pdb=" O GLU L 401 " (cutoff:3.500A) removed outlier: 5.338A pdb=" N LEU L 406 " --> pdb=" O ALA L 402 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N SER L 407 " --> pdb=" O ILE L 403 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N LYS L 408 " --> pdb=" O ALA L 404 " (cutoff:3.500A) Processing helix chain 'L' and resid 127 through 132 removed outlier: 4.196A pdb=" N ARG L 131 " --> pdb=" O GLU L 128 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU L 132 " --> pdb=" O GLN L 129 " (cutoff:3.500A) Processing helix chain 'L' and resid 197 through 203 removed outlier: 3.952A pdb=" N PHE L 201 " --> pdb=" O PRO L 198 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ASP L 202 " --> pdb=" O GLN L 199 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LEU L 203 " --> pdb=" O ASN L 200 " (cutoff:3.500A) Processing helix chain 'L' and resid 274 through 279 removed outlier: 3.841A pdb=" N SER L 277 " --> pdb=" O ASN L 274 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N HIS L 278 " --> pdb=" O LYS L 275 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N THR L 279 " --> pdb=" O TYR L 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 274 through 279' Processing helix chain 'D' and resid 11 through 25 removed outlier: 4.064A pdb=" N ARG D 16 " --> pdb=" O GLU D 12 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N SER D 17 " --> pdb=" O ASP D 13 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N CYS D 23 " --> pdb=" O VAL D 19 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN D 24 " --> pdb=" O TYR D 20 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N LEU D 25 " --> pdb=" O SER D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 33 through 39 removed outlier: 4.657A pdb=" N SER D 37 " --> pdb=" O GLY D 33 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N VAL D 38 " --> pdb=" O ALA D 34 " (cutoff:3.500A) removed outlier: 5.019A pdb=" N GLY D 39 " --> pdb=" O GLY D 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 33 through 39' Processing helix chain 'D' and resid 44 through 56 removed outlier: 3.587A pdb=" N VAL D 48 " --> pdb=" O THR D 44 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS D 50 " --> pdb=" O LYS D 46 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N SER D 51 " --> pdb=" O ASP D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 57 through 65 removed outlier: 3.941A pdb=" N GLY D 61 " --> pdb=" O PRO D 57 " (cutoff:3.500A) Processing helix chain 'D' and resid 71 through 78 Processing helix chain 'D' and resid 81 through 100 removed outlier: 3.891A pdb=" N LEU D 85 " --> pdb=" O ASN D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 124 removed outlier: 3.829A pdb=" N GLU D 105 " --> pdb=" O CYS D 101 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N GLU D 106 " --> pdb=" O GLU D 102 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU D 107 " --> pdb=" O ASP D 103 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ILE D 111 " --> pdb=" O GLU D 107 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LYS D 117 " --> pdb=" O SER D 113 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLU D 118 " --> pdb=" O SER D 114 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N VAL D 119 " --> pdb=" O LEU D 115 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N THR D 120 " --> pdb=" O TYR D 116 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA D 122 " --> pdb=" O GLU D 118 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ALA D 123 " --> pdb=" O VAL D 119 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N LEU D 124 " --> pdb=" O THR D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 141 through 155 removed outlier: 3.972A pdb=" N LYS D 145 " --> pdb=" O PHE D 141 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ARG D 155 " --> pdb=" O LEU D 151 " (cutoff:3.500A) Processing helix chain 'D' and resid 171 through 181 removed outlier: 3.658A pdb=" N ASP D 179 " --> pdb=" O TRP D 175 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LEU D 180 " --> pdb=" O ALA D 176 " (cutoff:3.500A) Processing helix chain 'D' and resid 244 through 252 removed outlier: 3.820A pdb=" N ASP D 250 " --> pdb=" O SER D 246 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 258 removed outlier: 3.519A pdb=" N ILE D 257 " --> pdb=" O ILE D 253 " (cutoff:3.500A) Processing helix chain 'D' and resid 281 through 297 removed outlier: 5.145A pdb=" N GLY D 285 " --> pdb=" O GLY D 281 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLU D 286 " --> pdb=" O PHE D 282 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG D 290 " --> pdb=" O GLU D 286 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER D 296 " --> pdb=" O GLY D 292 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N LYS D 297 " --> pdb=" O GLU D 293 " (cutoff:3.500A) Processing helix chain 'D' and resid 311 through 323 removed outlier: 3.538A pdb=" N LEU D 319 " --> pdb=" O ASN D 315 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA D 321 " --> pdb=" O ILE D 317 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N LEU D 322 " --> pdb=" O ILE D 318 " (cutoff:3.500A) removed outlier: 4.679A pdb=" N LEU D 323 " --> pdb=" O LEU D 319 " (cutoff:3.500A) Processing helix chain 'D' and resid 335 through 346 removed outlier: 4.047A pdb=" N ALA D 339 " --> pdb=" O GLU D 335 " (cutoff:3.500A) Processing helix chain 'D' and resid 349 through 361 removed outlier: 3.662A pdb=" N LYS D 353 " --> pdb=" O SER D 349 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALA D 354 " --> pdb=" O GLU D 350 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE D 355 " --> pdb=" O ALA D 351 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N MET D 361 " --> pdb=" O THR D 357 " (cutoff:3.500A) Processing helix chain 'D' and resid 376 through 385 removed outlier: 3.693A pdb=" N LEU D 384 " --> pdb=" O PHE D 380 " (cutoff:3.500A) Proline residue: D 385 - end of helix Processing helix chain 'D' and resid 394 through 408 removed outlier: 3.897A pdb=" N VAL D 400 " --> pdb=" O VAL D 396 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N SER D 407 " --> pdb=" O ILE D 403 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS D 408 " --> pdb=" O ALA D 404 " (cutoff:3.500A) Processing helix chain 'D' and resid 127 through 132 removed outlier: 3.912A pdb=" N PHE D 130 " --> pdb=" O GLY D 127 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ARG D 131 " --> pdb=" O GLU D 128 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 279 removed outlier: 3.919A pdb=" N SER D 277 " --> pdb=" O ASN D 274 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N HIS D 278 " --> pdb=" O LYS D 275 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N THR D 279 " --> pdb=" O TYR D 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 274 through 279' Processing helix chain 'E' and resid 11 through 25 removed outlier: 3.734A pdb=" N TYR E 20 " --> pdb=" O ARG E 16 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER E 21 " --> pdb=" O SER E 17 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLN E 24 " --> pdb=" O TYR E 20 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N LEU E 25 " --> pdb=" O SER E 21 " (cutoff:3.500A) Processing helix chain 'E' and resid 33 through 39 removed outlier: 4.929A pdb=" N SER E 37 " --> pdb=" O GLY E 33 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N VAL E 38 " --> pdb=" O ALA E 34 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N GLY E 39 " --> pdb=" O GLY E 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 33 through 39' Processing helix chain 'E' and resid 44 through 56 removed outlier: 3.716A pdb=" N VAL E 48 " --> pdb=" O THR E 44 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TRP E 49 " --> pdb=" O MET E 45 " (cutoff:3.500A) Processing helix chain 'E' and resid 57 through 65 removed outlier: 4.846A pdb=" N GLY E 61 " --> pdb=" O PRO E 57 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ALA E 62 " --> pdb=" O GLU E 58 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ILE E 64 " --> pdb=" O LEU E 60 " (cutoff:3.500A) Processing helix chain 'E' and resid 71 through 78 removed outlier: 3.633A pdb=" N ASN E 77 " --> pdb=" O ILE E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 81 through 100 removed outlier: 3.969A pdb=" N LEU E 85 " --> pdb=" O ASN E 81 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE E 86 " --> pdb=" O VAL E 82 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ASP E 87 " --> pdb=" O GLU E 83 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU E 88 " --> pdb=" O LEU E 84 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL E 95 " --> pdb=" O LYS E 91 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 124 removed outlier: 4.244A pdb=" N GLU E 106 " --> pdb=" O GLU E 102 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU E 107 " --> pdb=" O ASP E 103 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N PHE E 108 " --> pdb=" O GLU E 104 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ARG E 109 " --> pdb=" O GLU E 105 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LYS E 110 " --> pdb=" O GLU E 106 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N ILE E 111 " --> pdb=" O GLU E 107 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N SER E 113 " --> pdb=" O ARG E 109 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N SER E 114 " --> pdb=" O LYS E 110 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ALA E 122 " --> pdb=" O GLU E 118 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ALA E 123 " --> pdb=" O VAL E 119 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N LEU E 124 " --> pdb=" O THR E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 155 removed outlier: 4.554A pdb=" N LYS E 142 " --> pdb=" O LYS E 138 " (cutoff:3.500A) removed outlier: 5.244A pdb=" N TYR E 143 " --> pdb=" O ASP E 139 " (cutoff:3.500A) removed outlier: 5.966A pdb=" N HIS E 144 " --> pdb=" O ALA E 140 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N LYS E 145 " --> pdb=" O PHE E 141 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N GLU E 146 " --> pdb=" O LYS E 142 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ARG E 155 " --> pdb=" O LEU E 151 " (cutoff:3.500A) Processing helix chain 'E' and resid 171 through 181 removed outlier: 3.643A pdb=" N TRP E 175 " --> pdb=" O LEU E 171 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ALA E 177 " --> pdb=" O LEU E 173 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N GLU E 178 " --> pdb=" O GLU E 174 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP E 179 " --> pdb=" O TRP E 175 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LEU E 180 " --> pdb=" O ALA E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 204 removed outlier: 4.869A pdb=" N LEU E 203 " --> pdb=" O GLN E 199 " (cutoff:3.500A) removed outlier: 5.982A pdb=" N ALA E 204 " --> pdb=" O ASN E 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 199 through 204' Processing helix chain 'E' and resid 244 through 252 Processing helix chain 'E' and resid 253 through 259 removed outlier: 3.542A pdb=" N ILE E 257 " --> pdb=" O ILE E 253 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N LYS E 259 " --> pdb=" O ASP E 255 " (cutoff:3.500A) Processing helix chain 'E' and resid 279 through 297 removed outlier: 4.459A pdb=" N VAL E 283 " --> pdb=" O THR E 279 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR E 284 " --> pdb=" O ILE E 280 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLU E 286 " --> pdb=" O PHE E 282 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N MET E 287 " --> pdb=" O VAL E 283 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE E 288 " --> pdb=" O TYR E 284 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ARG E 290 " --> pdb=" O GLU E 286 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLY E 292 " --> pdb=" O PHE E 288 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N GLU E 293 " --> pdb=" O ARG E 289 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LYS E 297 " --> pdb=" O GLU E 293 " (cutoff:3.500A) Processing helix chain 'E' and resid 311 through 323 removed outlier: 3.745A pdb=" N ASN E 315 " --> pdb=" O ASP E 311 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ARG E 316 " --> pdb=" O TYR E 312 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ILE E 317 " --> pdb=" O HIS E 313 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LEU E 322 " --> pdb=" O ILE E 318 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LEU E 323 " --> pdb=" O LEU E 319 " (cutoff:3.500A) Processing helix chain 'E' and resid 335 through 346 removed outlier: 5.680A pdb=" N LYS E 345 " --> pdb=" O THR E 341 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N GLY E 346 " --> pdb=" O LYS E 342 " (cutoff:3.500A) Processing helix chain 'E' and resid 349 through 361 removed outlier: 4.351A pdb=" N MET E 361 " --> pdb=" O THR E 357 " (cutoff:3.500A) Processing helix chain 'E' and resid 376 through 385 removed outlier: 3.658A pdb=" N GLU E 382 " --> pdb=" O ASN E 378 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU E 384 " --> pdb=" O PHE E 380 " (cutoff:3.500A) Proline residue: E 385 - end of helix Processing helix chain 'E' and resid 395 through 407 removed outlier: 3.757A pdb=" N LEU E 399 " --> pdb=" O ILE E 395 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA E 402 " --> pdb=" O GLU E 398 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N SER E 407 " --> pdb=" O ILE E 403 " (cutoff:3.500A) Processing helix chain 'E' and resid 127 through 132 removed outlier: 3.919A pdb=" N PHE E 130 " --> pdb=" O GLY E 127 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ARG E 131 " --> pdb=" O GLU E 128 " (cutoff:3.500A) Processing helix chain 'F' and resid 11 through 25 removed outlier: 3.759A pdb=" N ARG F 16 " --> pdb=" O GLU F 12 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N SER F 17 " --> pdb=" O ASP F 13 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR F 20 " --> pdb=" O ARG F 16 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLN F 24 " --> pdb=" O TYR F 20 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LEU F 25 " --> pdb=" O SER F 21 " (cutoff:3.500A) Processing helix chain 'F' and resid 33 through 39 removed outlier: 4.726A pdb=" N SER F 37 " --> pdb=" O GLY F 33 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N VAL F 38 " --> pdb=" O ALA F 34 " (cutoff:3.500A) removed outlier: 4.754A pdb=" N GLY F 39 " --> pdb=" O GLY F 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 33 through 39' Processing helix chain 'F' and resid 44 through 56 removed outlier: 3.679A pdb=" N TRP F 49 " --> pdb=" O MET F 45 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LYS F 50 " --> pdb=" O LYS F 46 " (cutoff:3.500A) Processing helix chain 'F' and resid 57 through 65 removed outlier: 3.520A pdb=" N ALA F 62 " --> pdb=" O GLU F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 71 through 78 removed outlier: 3.734A pdb=" N ASP F 76 " --> pdb=" O GLN F 72 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ASN F 77 " --> pdb=" O ILE F 73 " (cutoff:3.500A) Processing helix chain 'F' and resid 81 through 100 removed outlier: 3.792A pdb=" N LEU F 85 " --> pdb=" O ASN F 81 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ASP F 87 " --> pdb=" O GLU F 83 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N GLU F 88 " --> pdb=" O LEU F 84 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N THR F 90 " --> pdb=" O ILE F 86 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS F 91 " --> pdb=" O ASP F 87 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N THR F 98 " --> pdb=" O SER F 94 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG F 99 " --> pdb=" O VAL F 95 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 124 removed outlier: 3.813A pdb=" N GLU F 106 " --> pdb=" O GLU F 102 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N PHE F 108 " --> pdb=" O GLU F 104 " (cutoff:3.500A) removed outlier: 4.458A pdb=" N ARG F 109 " --> pdb=" O GLU F 105 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LYS F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE F 111 " --> pdb=" O GLU F 107 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS F 117 " --> pdb=" O SER F 113 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU F 118 " --> pdb=" O SER F 114 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N VAL F 119 " --> pdb=" O LEU F 115 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N THR F 120 " --> pdb=" O TYR F 116 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA F 122 " --> pdb=" O GLU F 118 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ALA F 123 " --> pdb=" O VAL F 119 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N LEU F 124 " --> pdb=" O THR F 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 138 through 155 removed outlier: 4.640A pdb=" N LYS F 142 " --> pdb=" O LYS F 138 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N TYR F 143 " --> pdb=" O ASP F 139 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N HIS F 144 " --> pdb=" O ALA F 140 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LYS F 145 " --> pdb=" O PHE F 141 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLU F 146 " --> pdb=" O LYS F 142 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ILE F 148 " --> pdb=" O HIS F 144 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N ARG F 155 " --> pdb=" O LEU F 151 " (cutoff:3.500A) Processing helix chain 'F' and resid 171 through 181 removed outlier: 4.812A pdb=" N TRP F 175 " --> pdb=" O LEU F 171 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA F 176 " --> pdb=" O ALA F 172 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA F 177 " --> pdb=" O LEU F 173 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP F 179 " --> pdb=" O TRP F 175 " (cutoff:3.500A) Processing helix chain 'F' and resid 244 through 252 removed outlier: 3.763A pdb=" N ASP F 250 " --> pdb=" O SER F 246 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N GLU F 251 " --> pdb=" O GLN F 247 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 258 Processing helix chain 'F' and resid 281 through 297 removed outlier: 4.452A pdb=" N GLY F 285 " --> pdb=" O GLY F 281 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N GLU F 286 " --> pdb=" O PHE F 282 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N MET F 287 " --> pdb=" O VAL F 283 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N PHE F 288 " --> pdb=" O TYR F 284 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG F 289 " --> pdb=" O GLY F 285 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ARG F 290 " --> pdb=" O GLU F 286 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER F 296 " --> pdb=" O GLY F 292 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N LYS F 297 " --> pdb=" O GLU F 293 " (cutoff:3.500A) Processing helix chain 'F' and resid 311 through 323 removed outlier: 3.802A pdb=" N ASN F 315 " --> pdb=" O ASP F 311 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG F 316 " --> pdb=" O TYR F 312 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ILE F 317 " --> pdb=" O HIS F 313 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N LEU F 323 " --> pdb=" O LEU F 319 " (cutoff:3.500A) Processing helix chain 'F' and resid 335 through 346 removed outlier: 4.166A pdb=" N ALA F 339 " --> pdb=" O GLU F 335 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ILE F 340 " --> pdb=" O LEU F 336 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLY F 346 " --> pdb=" O LYS F 342 " (cutoff:3.500A) Processing helix chain 'F' and resid 349 through 361 removed outlier: 3.595A pdb=" N VAL F 356 " --> pdb=" O GLU F 352 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N MET F 361 " --> pdb=" O THR F 357 " (cutoff:3.500A) Processing helix chain 'F' and resid 371 through 377 removed outlier: 5.015A pdb=" N ALA F 375 " --> pdb=" O GLY F 371 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N TYR F 376 " --> pdb=" O GLY F 372 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N PHE F 377 " --> pdb=" O SER F 373 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 371 through 377' Processing helix chain 'F' and resid 378 through 384 removed outlier: 3.705A pdb=" N LEU F 384 " --> pdb=" O PHE F 380 " (cutoff:3.500A) Processing helix chain 'F' and resid 394 through 408 removed outlier: 4.129A pdb=" N LEU F 399 " --> pdb=" O ILE F 395 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N ILE F 403 " --> pdb=" O LEU F 399 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N ALA F 404 " --> pdb=" O VAL F 400 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ASN F 405 " --> pdb=" O GLU F 401 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU F 406 " --> pdb=" O ALA F 402 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N LYS F 408 " --> pdb=" O ALA F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 127 through 132 removed outlier: 4.001A pdb=" N ARG F 131 " --> pdb=" O GLU F 128 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLU F 132 " --> pdb=" O GLN F 129 " (cutoff:3.500A) Processing helix chain 'F' and resid 197 through 203 removed outlier: 3.975A pdb=" N PHE F 201 " --> pdb=" O PRO F 198 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N ASP F 202 " --> pdb=" O GLN F 199 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LEU F 203 " --> pdb=" O ASN F 200 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 279 removed outlier: 4.047A pdb=" N SER F 277 " --> pdb=" O ASN F 274 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N HIS F 278 " --> pdb=" O LYS F 275 " (cutoff:3.500A) removed outlier: 4.276A pdb=" N THR F 279 " --> pdb=" O TYR F 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 274 through 279' Processing helix chain 'H' and resid 11 through 25 removed outlier: 3.891A pdb=" N SER H 17 " --> pdb=" O ASP H 13 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR H 20 " --> pdb=" O ARG H 16 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN H 24 " --> pdb=" O TYR H 20 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N LEU H 25 " --> pdb=" O SER H 21 " (cutoff:3.500A) Processing helix chain 'H' and resid 33 through 39 removed outlier: 4.523A pdb=" N SER H 37 " --> pdb=" O GLY H 33 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N VAL H 38 " --> pdb=" O ALA H 34 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N GLY H 39 " --> pdb=" O GLY H 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 33 through 39' Processing helix chain 'H' and resid 44 through 56 Processing helix chain 'H' and resid 57 through 65 removed outlier: 3.676A pdb=" N GLY H 61 " --> pdb=" O PRO H 57 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE H 64 " --> pdb=" O LEU H 60 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 78 Processing helix chain 'H' and resid 81 through 100 removed outlier: 3.885A pdb=" N LEU H 85 " --> pdb=" O ASN H 81 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ILE H 86 " --> pdb=" O VAL H 82 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ASP H 87 " --> pdb=" O GLU H 83 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLU H 88 " --> pdb=" O LEU H 84 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N THR H 90 " --> pdb=" O ILE H 86 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU H 93 " --> pdb=" O ALA H 89 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER H 94 " --> pdb=" O THR H 90 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N VAL H 95 " --> pdb=" O LYS H 91 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 124 removed outlier: 3.959A pdb=" N GLU H 105 " --> pdb=" O CYS H 101 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLU H 106 " --> pdb=" O GLU H 102 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N PHE H 108 " --> pdb=" O GLU H 104 " (cutoff:3.500A) removed outlier: 4.969A pdb=" N ARG H 109 " --> pdb=" O GLU H 105 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N LYS H 110 " --> pdb=" O GLU H 106 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N ILE H 111 " --> pdb=" O GLU H 107 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU H 115 " --> pdb=" O ILE H 111 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR H 116 " --> pdb=" O LEU H 112 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LYS H 117 " --> pdb=" O SER H 113 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU H 118 " --> pdb=" O SER H 114 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N VAL H 119 " --> pdb=" O LEU H 115 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N THR H 120 " --> pdb=" O TYR H 116 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS H 121 " --> pdb=" O LYS H 117 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ALA H 122 " --> pdb=" O GLU H 118 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ALA H 123 " --> pdb=" O VAL H 119 " (cutoff:3.500A) Processing helix chain 'H' and resid 138 through 155 removed outlier: 4.696A pdb=" N LYS H 142 " --> pdb=" O LYS H 138 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N TYR H 143 " --> pdb=" O ASP H 139 " (cutoff:3.500A) removed outlier: 5.841A pdb=" N HIS H 144 " --> pdb=" O ALA H 140 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LYS H 145 " --> pdb=" O PHE H 141 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU H 146 " --> pdb=" O LYS H 142 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE H 148 " --> pdb=" O HIS H 144 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG H 155 " --> pdb=" O LEU H 151 " (cutoff:3.500A) Processing helix chain 'H' and resid 171 through 181 removed outlier: 4.951A pdb=" N TRP H 175 " --> pdb=" O LEU H 171 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA H 176 " --> pdb=" O ALA H 172 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP H 179 " --> pdb=" O TRP H 175 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU H 180 " --> pdb=" O ALA H 176 " (cutoff:3.500A) Processing helix chain 'H' and resid 244 through 252 removed outlier: 3.755A pdb=" N ASP H 250 " --> pdb=" O SER H 246 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLU H 251 " --> pdb=" O GLN H 247 " (cutoff:3.500A) Processing helix chain 'H' and resid 253 through 258 removed outlier: 3.673A pdb=" N ILE H 257 " --> pdb=" O ILE H 253 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN H 258 " --> pdb=" O ASN H 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 253 through 258' Processing helix chain 'H' and resid 281 through 297 removed outlier: 6.551A pdb=" N GLY H 285 " --> pdb=" O GLY H 281 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N GLU H 286 " --> pdb=" O PHE H 282 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N MET H 287 " --> pdb=" O VAL H 283 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N PHE H 288 " --> pdb=" O TYR H 284 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ARG H 289 " --> pdb=" O GLY H 285 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG H 290 " --> pdb=" O GLU H 286 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N GLU H 293 " --> pdb=" O ARG H 289 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER H 296 " --> pdb=" O GLY H 292 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LYS H 297 " --> pdb=" O GLU H 293 " (cutoff:3.500A) Processing helix chain 'H' and resid 311 through 323 removed outlier: 3.516A pdb=" N ASN H 315 " --> pdb=" O ASP H 311 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ARG H 316 " --> pdb=" O TYR H 312 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE H 317 " --> pdb=" O HIS H 313 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LEU H 322 " --> pdb=" O ILE H 318 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N LEU H 323 " --> pdb=" O LEU H 319 " (cutoff:3.500A) Processing helix chain 'H' and resid 335 through 346 removed outlier: 3.953A pdb=" N ALA H 339 " --> pdb=" O GLU H 335 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR H 341 " --> pdb=" O LYS H 337 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LYS H 342 " --> pdb=" O GLU H 338 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLY H 346 " --> pdb=" O LYS H 342 " (cutoff:3.500A) Processing helix chain 'H' and resid 349 through 361 removed outlier: 4.609A pdb=" N MET H 361 " --> pdb=" O THR H 357 " (cutoff:3.500A) Processing helix chain 'H' and resid 371 through 377 removed outlier: 4.970A pdb=" N ALA H 375 " --> pdb=" O GLY H 371 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N TYR H 376 " --> pdb=" O GLY H 372 " (cutoff:3.500A) removed outlier: 6.209A pdb=" N PHE H 377 " --> pdb=" O SER H 373 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 371 through 377' Processing helix chain 'H' and resid 378 through 384 removed outlier: 3.770A pdb=" N GLU H 382 " --> pdb=" O ASN H 378 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N LEU H 384 " --> pdb=" O PHE H 380 " (cutoff:3.500A) Processing helix chain 'H' and resid 394 through 408 removed outlier: 3.759A pdb=" N VAL H 400 " --> pdb=" O VAL H 396 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N GLU H 401 " --> pdb=" O ASP H 397 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASN H 405 " --> pdb=" O GLU H 401 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N LYS H 408 " --> pdb=" O ALA H 404 " (cutoff:3.500A) Processing helix chain 'H' and resid 127 through 132 removed outlier: 3.896A pdb=" N ARG H 131 " --> pdb=" O GLU H 128 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU H 132 " --> pdb=" O GLN H 129 " (cutoff:3.500A) Processing helix chain 'H' and resid 197 through 203 removed outlier: 3.739A pdb=" N PHE H 201 " --> pdb=" O PRO H 198 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ASP H 202 " --> pdb=" O GLN H 199 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N LEU H 203 " --> pdb=" O ASN H 200 " (cutoff:3.500A) Processing helix chain 'H' and resid 274 through 279 removed outlier: 3.879A pdb=" N SER H 277 " --> pdb=" O ASN H 274 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N HIS H 278 " --> pdb=" O LYS H 275 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR H 279 " --> pdb=" O TYR H 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 274 through 279' Processing helix chain 'G' and resid 11 through 25 removed outlier: 3.799A pdb=" N SER G 17 " --> pdb=" O ASP G 13 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N TYR G 20 " --> pdb=" O ARG G 16 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLN G 24 " --> pdb=" O TYR G 20 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N LEU G 25 " --> pdb=" O SER G 21 " (cutoff:3.500A) Processing helix chain 'G' and resid 33 through 39 removed outlier: 4.508A pdb=" N SER G 37 " --> pdb=" O GLY G 33 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N VAL G 38 " --> pdb=" O ALA G 34 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N GLY G 39 " --> pdb=" O GLY G 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 33 through 39' Processing helix chain 'G' and resid 44 through 57 removed outlier: 4.653A pdb=" N TRP G 49 " --> pdb=" O MET G 45 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N PHE G 52 " --> pdb=" O VAL G 48 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLN G 54 " --> pdb=" O LYS G 50 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASN G 55 " --> pdb=" O SER G 51 " (cutoff:3.500A) Proline residue: G 57 - end of helix Processing helix chain 'G' and resid 58 through 65 removed outlier: 4.889A pdb=" N ALA G 62 " --> pdb=" O GLU G 58 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU G 63 " --> pdb=" O LEU G 59 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE G 64 " --> pdb=" O LEU G 60 " (cutoff:3.500A) Processing helix chain 'G' and resid 71 through 78 Processing helix chain 'G' and resid 81 through 100 removed outlier: 3.694A pdb=" N LEU G 85 " --> pdb=" O ASN G 81 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LYS G 91 " --> pdb=" O ASP G 87 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU G 93 " --> pdb=" O ALA G 89 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N SER G 94 " --> pdb=" O THR G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 124 removed outlier: 3.742A pdb=" N GLU G 107 " --> pdb=" O ASP G 103 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG G 109 " --> pdb=" O GLU G 105 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N LYS G 110 " --> pdb=" O GLU G 106 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER G 114 " --> pdb=" O LYS G 110 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS G 117 " --> pdb=" O SER G 113 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU G 118 " --> pdb=" O SER G 114 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA G 122 " --> pdb=" O GLU G 118 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ALA G 123 " --> pdb=" O VAL G 119 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N LEU G 124 " --> pdb=" O THR G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 138 through 155 removed outlier: 4.741A pdb=" N LYS G 142 " --> pdb=" O LYS G 138 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N TYR G 143 " --> pdb=" O ASP G 139 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N HIS G 144 " --> pdb=" O ALA G 140 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N LYS G 145 " --> pdb=" O PHE G 141 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N GLU G 146 " --> pdb=" O LYS G 142 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N LEU G 147 " --> pdb=" O TYR G 143 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ILE G 148 " --> pdb=" O HIS G 144 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N ARG G 155 " --> pdb=" O LEU G 151 " (cutoff:3.500A) Processing helix chain 'G' and resid 171 through 181 removed outlier: 3.828A pdb=" N ALA G 176 " --> pdb=" O ALA G 172 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ALA G 177 " --> pdb=" O LEU G 173 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU G 178 " --> pdb=" O GLU G 174 " (cutoff:3.500A) removed outlier: 4.229A pdb=" N ASP G 179 " --> pdb=" O TRP G 175 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N LEU G 180 " --> pdb=" O ALA G 176 " (cutoff:3.500A) Processing helix chain 'G' and resid 244 through 252 removed outlier: 3.665A pdb=" N ASP G 250 " --> pdb=" O SER G 246 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N GLU G 251 " --> pdb=" O GLN G 247 " (cutoff:3.500A) Processing helix chain 'G' and resid 253 through 259 removed outlier: 4.111A pdb=" N ILE G 257 " --> pdb=" O ILE G 253 " (cutoff:3.500A) Processing helix chain 'G' and resid 279 through 297 removed outlier: 4.434A pdb=" N VAL G 283 " --> pdb=" O THR G 279 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TYR G 284 " --> pdb=" O ILE G 280 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU G 286 " --> pdb=" O PHE G 282 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N MET G 287 " --> pdb=" O VAL G 283 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE G 288 " --> pdb=" O TYR G 284 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N SER G 296 " --> pdb=" O GLY G 292 " (cutoff:3.500A) removed outlier: 5.036A pdb=" N LYS G 297 " --> pdb=" O GLU G 293 " (cutoff:3.500A) Processing helix chain 'G' and resid 311 through 323 removed outlier: 3.751A pdb=" N ASN G 315 " --> pdb=" O ASP G 311 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG G 316 " --> pdb=" O TYR G 312 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ILE G 317 " --> pdb=" O HIS G 313 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LEU G 322 " --> pdb=" O ILE G 318 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU G 323 " --> pdb=" O LEU G 319 " (cutoff:3.500A) Processing helix chain 'G' and resid 335 through 346 removed outlier: 3.764A pdb=" N LYS G 345 " --> pdb=" O THR G 341 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLY G 346 " --> pdb=" O LYS G 342 " (cutoff:3.500A) Processing helix chain 'G' and resid 349 through 361 removed outlier: 3.986A pdb=" N ALA G 354 " --> pdb=" O GLU G 350 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ILE G 355 " --> pdb=" O ALA G 351 " (cutoff:3.500A) Processing helix chain 'G' and resid 376 through 384 removed outlier: 3.889A pdb=" N LEU G 384 " --> pdb=" O PHE G 380 " (cutoff:3.500A) Processing helix chain 'G' and resid 397 through 407 removed outlier: 4.206A pdb=" N GLU G 401 " --> pdb=" O ASP G 397 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N SER G 407 " --> pdb=" O ILE G 403 " (cutoff:3.500A) Processing helix chain 'G' and resid 127 through 132 removed outlier: 3.684A pdb=" N PHE G 130 " --> pdb=" O GLY G 127 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ARG G 131 " --> pdb=" O GLU G 128 " (cutoff:3.500A) Processing helix chain 'G' and resid 197 through 202 Processing helix chain 'I' and resid 11 through 25 removed outlier: 3.705A pdb=" N HIS I 18 " --> pdb=" O ASP I 14 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N TYR I 20 " --> pdb=" O ARG I 16 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLN I 24 " --> pdb=" O TYR I 20 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N LEU I 25 " --> pdb=" O SER I 21 " (cutoff:3.500A) Processing helix chain 'I' and resid 33 through 38 removed outlier: 4.572A pdb=" N SER I 37 " --> pdb=" O GLY I 33 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N VAL I 38 " --> pdb=" O ALA I 34 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 33 through 38' Processing helix chain 'I' and resid 44 through 56 removed outlier: 3.875A pdb=" N VAL I 48 " --> pdb=" O THR I 44 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N TRP I 49 " --> pdb=" O MET I 45 " (cutoff:3.500A) Processing helix chain 'I' and resid 57 through 65 removed outlier: 4.286A pdb=" N GLY I 61 " --> pdb=" O PRO I 57 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ALA I 62 " --> pdb=" O GLU I 58 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU I 63 " --> pdb=" O LEU I 59 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ILE I 64 " --> pdb=" O LEU I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 71 through 78 Processing helix chain 'I' and resid 81 through 100 removed outlier: 4.216A pdb=" N LEU I 85 " --> pdb=" O ASN I 81 " (cutoff:3.500A) removed outlier: 4.435A pdb=" N ARG I 100 " --> pdb=" O ALA I 96 " (cutoff:3.500A) Processing helix chain 'I' and resid 102 through 124 removed outlier: 3.913A pdb=" N ILE I 111 " --> pdb=" O GLU I 107 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N SER I 113 " --> pdb=" O ARG I 109 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N SER I 114 " --> pdb=" O LYS I 110 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA I 122 " --> pdb=" O GLU I 118 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ALA I 123 " --> pdb=" O VAL I 119 " (cutoff:3.500A) Processing helix chain 'I' and resid 141 through 155 removed outlier: 4.669A pdb=" N LYS I 145 " --> pdb=" O PHE I 141 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU I 146 " --> pdb=" O LYS I 142 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N ARG I 155 " --> pdb=" O LEU I 151 " (cutoff:3.500A) Processing helix chain 'I' and resid 171 through 181 Processing helix chain 'I' and resid 244 through 252 removed outlier: 3.878A pdb=" N ASP I 250 " --> pdb=" O SER I 246 " (cutoff:3.500A) Processing helix chain 'I' and resid 253 through 259 Processing helix chain 'I' and resid 279 through 297 removed outlier: 4.967A pdb=" N VAL I 283 " --> pdb=" O THR I 279 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N TYR I 284 " --> pdb=" O ILE I 280 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N MET I 287 " --> pdb=" O VAL I 283 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N PHE I 288 " --> pdb=" O TYR I 284 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N ARG I 290 " --> pdb=" O GLU I 286 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LYS I 297 " --> pdb=" O GLU I 293 " (cutoff:3.500A) Processing helix chain 'I' and resid 311 through 322 removed outlier: 4.427A pdb=" N LEU I 322 " --> pdb=" O ILE I 318 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 346 removed outlier: 4.549A pdb=" N ALA I 339 " --> pdb=" O GLU I 335 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N LYS I 342 " --> pdb=" O GLU I 338 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N SER I 344 " --> pdb=" O ILE I 340 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N LYS I 345 " --> pdb=" O THR I 341 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N GLY I 346 " --> pdb=" O LYS I 342 " (cutoff:3.500A) Processing helix chain 'I' and resid 349 through 361 removed outlier: 3.572A pdb=" N ILE I 355 " --> pdb=" O ALA I 351 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N MET I 361 " --> pdb=" O THR I 357 " (cutoff:3.500A) Processing helix chain 'I' and resid 376 through 384 removed outlier: 4.164A pdb=" N LEU I 384 " --> pdb=" O PHE I 380 " (cutoff:3.500A) Processing helix chain 'I' and resid 395 through 406 Processing helix chain 'I' and resid 127 through 132 removed outlier: 4.467A pdb=" N PHE I 130 " --> pdb=" O GLY I 127 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ARG I 131 " --> pdb=" O GLU I 128 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLU I 132 " --> pdb=" O GLN I 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 127 through 132' Processing helix chain 'J' and resid 11 through 25 removed outlier: 4.993A pdb=" N ARG J 16 " --> pdb=" O GLU J 12 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N SER J 17 " --> pdb=" O ASP J 13 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N GLN J 24 " --> pdb=" O TYR J 20 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N LEU J 25 " --> pdb=" O SER J 21 " (cutoff:3.500A) Processing helix chain 'J' and resid 33 through 39 removed outlier: 4.679A pdb=" N SER J 37 " --> pdb=" O GLY J 33 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N VAL J 38 " --> pdb=" O ALA J 34 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N GLY J 39 " --> pdb=" O GLY J 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 33 through 39' Processing helix chain 'J' and resid 44 through 56 removed outlier: 3.916A pdb=" N GLN J 54 " --> pdb=" O LYS J 50 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ASN J 55 " --> pdb=" O SER J 51 " (cutoff:3.500A) Processing helix chain 'J' and resid 57 through 66 removed outlier: 3.593A pdb=" N GLY J 61 " --> pdb=" O PRO J 57 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ALA J 62 " --> pdb=" O GLU J 58 " (cutoff:3.500A) Processing helix chain 'J' and resid 71 through 78 removed outlier: 3.689A pdb=" N SER J 75 " --> pdb=" O SER J 71 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N ASP J 76 " --> pdb=" O GLN J 72 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASN J 77 " --> pdb=" O ILE J 73 " (cutoff:3.500A) Processing helix chain 'J' and resid 81 through 100 removed outlier: 4.085A pdb=" N LEU J 85 " --> pdb=" O ASN J 81 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASP J 87 " --> pdb=" O GLU J 83 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA J 89 " --> pdb=" O LEU J 85 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N THR J 90 " --> pdb=" O ILE J 86 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N THR J 98 " --> pdb=" O SER J 94 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 125 removed outlier: 5.097A pdb=" N GLU J 105 " --> pdb=" O CYS J 101 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N GLU J 106 " --> pdb=" O GLU J 102 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU J 107 " --> pdb=" O ASP J 103 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N LYS J 110 " --> pdb=" O GLU J 106 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ILE J 111 " --> pdb=" O GLU J 107 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU J 115 " --> pdb=" O ILE J 111 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N TYR J 116 " --> pdb=" O LEU J 112 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLU J 118 " --> pdb=" O SER J 114 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N VAL J 119 " --> pdb=" O LEU J 115 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N THR J 120 " --> pdb=" O TYR J 116 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N LYS J 121 " --> pdb=" O LYS J 117 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N ALA J 122 " --> pdb=" O GLU J 118 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N LEU J 125 " --> pdb=" O LYS J 121 " (cutoff:3.500A) Processing helix chain 'J' and resid 138 through 155 removed outlier: 4.561A pdb=" N LYS J 142 " --> pdb=" O LYS J 138 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N TYR J 143 " --> pdb=" O ASP J 139 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N HIS J 144 " --> pdb=" O ALA J 140 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU J 146 " --> pdb=" O LYS J 142 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU J 147 " --> pdb=" O TYR J 143 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE J 148 " --> pdb=" O HIS J 144 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ARG J 155 " --> pdb=" O LEU J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 171 through 181 removed outlier: 4.561A pdb=" N ALA J 176 " --> pdb=" O ALA J 172 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ALA J 177 " --> pdb=" O LEU J 173 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N ASP J 179 " --> pdb=" O TRP J 175 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LEU J 180 " --> pdb=" O ALA J 176 " (cutoff:3.500A) Processing helix chain 'J' and resid 244 through 252 removed outlier: 3.855A pdb=" N TYR J 249 " --> pdb=" O ALA J 245 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ASP J 250 " --> pdb=" O SER J 246 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N GLU J 251 " --> pdb=" O GLN J 247 " (cutoff:3.500A) Processing helix chain 'J' and resid 253 through 258 removed outlier: 4.736A pdb=" N ILE J 257 " --> pdb=" O ILE J 253 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ASN J 258 " --> pdb=" O ASN J 254 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 253 through 258' Processing helix chain 'J' and resid 281 through 297 removed outlier: 3.952A pdb=" N GLY J 285 " --> pdb=" O GLY J 281 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N GLU J 286 " --> pdb=" O PHE J 282 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N MET J 287 " --> pdb=" O VAL J 283 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N PHE J 288 " --> pdb=" O TYR J 284 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ARG J 289 " --> pdb=" O GLY J 285 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLY J 292 " --> pdb=" O PHE J 288 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE J 295 " --> pdb=" O PHE J 291 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N SER J 296 " --> pdb=" O GLY J 292 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N LYS J 297 " --> pdb=" O GLU J 293 " (cutoff:3.500A) Processing helix chain 'J' and resid 311 through 323 removed outlier: 3.592A pdb=" N ASN J 315 " --> pdb=" O ASP J 311 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG J 316 " --> pdb=" O TYR J 312 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE J 317 " --> pdb=" O HIS J 313 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU J 322 " --> pdb=" O ILE J 318 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU J 323 " --> pdb=" O LEU J 319 " (cutoff:3.500A) Processing helix chain 'J' and resid 335 through 346 removed outlier: 3.866A pdb=" N ALA J 339 " --> pdb=" O GLU J 335 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LYS J 342 " --> pdb=" O GLU J 338 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL J 343 " --> pdb=" O ALA J 339 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N SER J 344 " --> pdb=" O ILE J 340 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N LYS J 345 " --> pdb=" O THR J 341 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N GLY J 346 " --> pdb=" O LYS J 342 " (cutoff:3.500A) Processing helix chain 'J' and resid 349 through 361 removed outlier: 4.073A pdb=" N LYS J 353 " --> pdb=" O SER J 349 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N ALA J 354 " --> pdb=" O GLU J 350 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ILE J 355 " --> pdb=" O ALA J 351 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N VAL J 356 " --> pdb=" O GLU J 352 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LEU J 358 " --> pdb=" O ALA J 354 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N MET J 361 " --> pdb=" O THR J 357 " (cutoff:3.500A) Processing helix chain 'J' and resid 371 through 376 removed outlier: 5.063A pdb=" N ALA J 375 " --> pdb=" O GLY J 371 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N TYR J 376 " --> pdb=" O GLY J 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 371 through 376' Processing helix chain 'J' and resid 377 through 385 removed outlier: 3.570A pdb=" N GLU J 382 " --> pdb=" O ASN J 378 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LEU J 384 " --> pdb=" O PHE J 380 " (cutoff:3.500A) Proline residue: J 385 - end of helix Processing helix chain 'J' and resid 395 through 406 removed outlier: 5.067A pdb=" N LEU J 399 " --> pdb=" O ILE J 395 " (cutoff:3.500A) removed outlier: 4.977A pdb=" N VAL J 400 " --> pdb=" O VAL J 396 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N GLU J 401 " --> pdb=" O ASP J 397 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ALA J 402 " --> pdb=" O GLU J 398 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ALA J 404 " --> pdb=" O VAL J 400 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N ASN J 405 " --> pdb=" O GLU J 401 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N LEU J 406 " --> pdb=" O ALA J 402 " (cutoff:3.500A) Processing helix chain 'J' and resid 127 through 132 removed outlier: 3.913A pdb=" N PHE J 130 " --> pdb=" O GLY J 127 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ARG J 131 " --> pdb=" O GLU J 128 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU J 132 " --> pdb=" O GLN J 129 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 127 through 132' Processing helix chain 'J' and resid 274 through 279 removed outlier: 4.094A pdb=" N SER J 277 " --> pdb=" O ASN J 274 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N HIS J 278 " --> pdb=" O LYS J 275 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N THR J 279 " --> pdb=" O TYR J 276 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 274 through 279' Processing helix chain 'K' and resid 11 through 25 removed outlier: 3.616A pdb=" N SER K 17 " --> pdb=" O ASP K 13 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS K 18 " --> pdb=" O ASP K 14 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TYR K 20 " --> pdb=" O ARG K 16 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N SER K 21 " --> pdb=" O SER K 17 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLN K 24 " --> pdb=" O TYR K 20 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N LEU K 25 " --> pdb=" O SER K 21 " (cutoff:3.500A) Processing helix chain 'K' and resid 33 through 39 removed outlier: 4.699A pdb=" N SER K 37 " --> pdb=" O GLY K 33 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N VAL K 38 " --> pdb=" O ALA K 34 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N GLY K 39 " --> pdb=" O GLY K 35 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 33 through 39' Processing helix chain 'K' and resid 44 through 56 removed outlier: 3.630A pdb=" N SER K 51 " --> pdb=" O ASP K 47 " (cutoff:3.500A) Processing helix chain 'K' and resid 57 through 65 removed outlier: 4.632A pdb=" N GLY K 61 " --> pdb=" O PRO K 57 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N ALA K 62 " --> pdb=" O GLU K 58 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU K 63 " --> pdb=" O LEU K 59 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ILE K 64 " --> pdb=" O LEU K 60 " (cutoff:3.500A) Processing helix chain 'K' and resid 71 through 78 Processing helix chain 'K' and resid 81 through 100 removed outlier: 3.934A pdb=" N LEU K 85 " --> pdb=" O ASN K 81 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ILE K 86 " --> pdb=" O VAL K 82 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ASP K 87 " --> pdb=" O GLU K 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU K 88 " --> pdb=" O LEU K 84 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR K 98 " --> pdb=" O SER K 94 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 124 removed outlier: 3.821A pdb=" N GLU K 105 " --> pdb=" O CYS K 101 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N GLU K 106 " --> pdb=" O GLU K 102 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N GLU K 107 " --> pdb=" O ASP K 103 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N PHE K 108 " --> pdb=" O GLU K 104 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE K 111 " --> pdb=" O GLU K 107 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N SER K 114 " --> pdb=" O LYS K 110 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU K 115 " --> pdb=" O ILE K 111 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU K 118 " --> pdb=" O SER K 114 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LYS K 121 " --> pdb=" O LYS K 117 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ALA K 122 " --> pdb=" O GLU K 118 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ALA K 123 " --> pdb=" O VAL K 119 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N LEU K 124 " --> pdb=" O THR K 120 " (cutoff:3.500A) Processing helix chain 'K' and resid 138 through 155 removed outlier: 4.775A pdb=" N LYS K 142 " --> pdb=" O LYS K 138 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N TYR K 143 " --> pdb=" O ASP K 139 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N HIS K 144 " --> pdb=" O ALA K 140 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LYS K 145 " --> pdb=" O PHE K 141 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N GLU K 146 " --> pdb=" O LYS K 142 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ILE K 148 " --> pdb=" O HIS K 144 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASN K 154 " --> pdb=" O LYS K 150 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ARG K 155 " --> pdb=" O LEU K 151 " (cutoff:3.500A) Processing helix chain 'K' and resid 171 through 181 removed outlier: 3.706A pdb=" N ASP K 179 " --> pdb=" O TRP K 175 " (cutoff:3.500A) Processing helix chain 'K' and resid 199 through 204 removed outlier: 5.143A pdb=" N LEU K 203 " --> pdb=" O GLN K 199 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N ALA K 204 " --> pdb=" O ASN K 200 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 199 through 204' Processing helix chain 'K' and resid 244 through 252 removed outlier: 3.610A pdb=" N ASP K 250 " --> pdb=" O SER K 246 " (cutoff:3.500A) Processing helix chain 'K' and resid 253 through 259 removed outlier: 3.894A pdb=" N ILE K 257 " --> pdb=" O ILE K 253 " (cutoff:3.500A) Processing helix chain 'K' and resid 279 through 297 removed outlier: 4.657A pdb=" N VAL K 283 " --> pdb=" O THR K 279 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N TYR K 284 " --> pdb=" O ILE K 280 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU K 286 " --> pdb=" O PHE K 282 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N MET K 287 " --> pdb=" O VAL K 283 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N PHE K 288 " --> pdb=" O TYR K 284 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N LYS K 297 " --> pdb=" O GLU K 293 " (cutoff:3.500A) Processing helix chain 'K' and resid 311 through 323 removed outlier: 3.863A pdb=" N ASN K 315 " --> pdb=" O ASP K 311 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LEU K 323 " --> pdb=" O LEU K 319 " (cutoff:3.500A) Processing helix chain 'K' and resid 335 through 346 removed outlier: 3.779A pdb=" N THR K 341 " --> pdb=" O LYS K 337 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N LYS K 342 " --> pdb=" O GLU K 338 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N GLY K 346 " --> pdb=" O LYS K 342 " (cutoff:3.500A) Processing helix chain 'K' and resid 349 through 361 removed outlier: 3.669A pdb=" N LEU K 358 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LYS K 359 " --> pdb=" O ILE K 355 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASN K 360 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N MET K 361 " --> pdb=" O THR K 357 " (cutoff:3.500A) Processing helix chain 'K' and resid 371 through 376 removed outlier: 4.772A pdb=" N ALA K 375 " --> pdb=" O GLY K 371 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N TYR K 376 " --> pdb=" O GLY K 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 371 through 376' Processing helix chain 'K' and resid 377 through 384 removed outlier: 4.478A pdb=" N GLU K 382 " --> pdb=" O ASN K 378 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N LEU K 384 " --> pdb=" O PHE K 380 " (cutoff:3.500A) Processing helix chain 'K' and resid 395 through 406 removed outlier: 5.707A pdb=" N LEU K 399 " --> pdb=" O ILE K 395 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA K 402 " --> pdb=" O GLU K 398 " (cutoff:3.500A) Processing helix chain 'K' and resid 127 through 132 removed outlier: 4.106A pdb=" N ARG K 131 " --> pdb=" O GLU K 128 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N GLU K 132 " --> pdb=" O GLN K 129 " (cutoff:3.500A) Processing helix chain 'M' and resid 129 through 138 removed outlier: 3.924A pdb=" N LEU M 133 " --> pdb=" O THR M 129 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ASN M 134 " --> pdb=" O SER M 130 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ILE M 135 " --> pdb=" O ASP M 131 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ILE M 136 " --> pdb=" O PHE M 132 " (cutoff:3.500A) Processing helix chain 'M' and resid 140 through 145 removed outlier: 4.464A pdb=" N LEU M 144 " --> pdb=" O ASP M 140 " (cutoff:3.500A) Proline residue: M 145 - end of helix No H-bonds generated for 'chain 'M' and resid 140 through 145' Processing helix chain 'M' and resid 164 through 170 removed outlier: 4.178A pdb=" N SER M 170 " --> pdb=" O ASP M 166 " (cutoff:3.500A) Processing helix chain 'M' and resid 182 through 198 removed outlier: 3.728A pdb=" N PHE M 186 " --> pdb=" O GLY M 182 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN M 187 " --> pdb=" O LYS M 183 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ALA M 188 " --> pdb=" O SER M 184 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU M 189 " --> pdb=" O ASN M 185 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ARG M 192 " --> pdb=" O ALA M 188 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LYS M 193 " --> pdb=" O LEU M 189 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL M 194 " --> pdb=" O LEU M 190 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N SER M 195 " --> pdb=" O THR M 191 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N GLU M 196 " --> pdb=" O ARG M 192 " (cutoff:3.500A) Processing helix chain 'M' and resid 212 through 217 removed outlier: 4.852A pdb=" N PHE M 216 " --> pdb=" O TYR M 212 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N THR M 217 " --> pdb=" O ALA M 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 212 through 217' Processing helix chain 'M' and resid 257 through 263 removed outlier: 4.594A pdb=" N LEU M 261 " --> pdb=" O PRO M 257 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N GLY M 262 " --> pdb=" O TYR M 258 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N PHE M 263 " --> pdb=" O GLN M 259 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 257 through 263' Processing helix chain 'M' and resid 264 through 271 removed outlier: 4.073A pdb=" N LEU M 270 " --> pdb=" O LEU M 266 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ARG M 271 " --> pdb=" O ILE M 267 " (cutoff:3.500A) Processing helix chain 'M' and resid 275 through 289 Proline residue: M 279 - end of helix removed outlier: 3.787A pdb=" N ILE M 288 " --> pdb=" O ALA M 284 " (cutoff:3.500A) removed outlier: 5.207A pdb=" N ASN M 289 " --> pdb=" O LEU M 285 " (cutoff:3.500A) Processing helix chain 'M' and resid 318 through 332 removed outlier: 5.347A pdb=" N LEU M 322 " --> pdb=" O ASN M 318 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N ALA M 323 " --> pdb=" O GLN M 319 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N GLU M 324 " --> pdb=" O SER M 320 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N TRP M 325 " --> pdb=" O LYS M 321 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N LEU M 328 " --> pdb=" O GLU M 324 " (cutoff:3.500A) Processing helix chain 'M' and resid 342 through 355 removed outlier: 4.462A pdb=" N LEU M 346 " --> pdb=" O PRO M 342 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ALA M 347 " --> pdb=" O PHE M 343 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N THR M 348 " --> pdb=" O LYS M 344 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N LEU M 349 " --> pdb=" O SER M 345 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N VAL M 350 " --> pdb=" O LEU M 346 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA M 351 " --> pdb=" O ALA M 347 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N GLU M 352 " --> pdb=" O THR M 348 " (cutoff:3.500A) Processing helix chain 'M' and resid 367 through 375 removed outlier: 5.186A pdb=" N PHE M 371 " --> pdb=" O ASP M 367 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N SER M 372 " --> pdb=" O ALA M 368 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ASN M 373 " --> pdb=" O PHE M 369 " (cutoff:3.500A) Processing helix chain 'M' and resid 376 through 387 removed outlier: 4.298A pdb=" N ILE M 380 " --> pdb=" O PRO M 376 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ALA M 385 " --> pdb=" O ILE M 381 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU M 386 " --> pdb=" O GLN M 382 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASP M 387 " --> pdb=" O GLN M 383 " (cutoff:3.500A) Processing helix chain 'M' and resid 388 through 395 removed outlier: 4.344A pdb=" N SER M 392 " --> pdb=" O ILE M 388 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N ILE M 393 " --> pdb=" O ARG M 389 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ASN M 395 " --> pdb=" O LYS M 391 " (cutoff:3.500A) Processing helix chain 'M' and resid 407 through 421 removed outlier: 3.929A pdb=" N LYS M 411 " --> pdb=" O THR M 407 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ALA M 412 " --> pdb=" O HIS M 408 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N MET M 413 " --> pdb=" O TRP M 409 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL M 417 " --> pdb=" O MET M 413 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP M 418 " --> pdb=" O SER M 414 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N TYR M 419 " --> pdb=" O ASP M 415 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N PHE M 420 " --> pdb=" O GLU M 416 " (cutoff:3.500A) Processing helix chain 'M' and resid 442 through 465 Proline residue: M 447 - end of helix removed outlier: 4.104A pdb=" N SER M 451 " --> pdb=" O PRO M 447 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N ALA M 452 " --> pdb=" O MET M 448 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N LEU M 453 " --> pdb=" O LEU M 449 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N LEU M 454 " --> pdb=" O LEU M 450 " (cutoff:3.500A) removed outlier: 4.830A pdb=" N GLU M 455 " --> pdb=" O SER M 451 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ALA M 458 " --> pdb=" O LEU M 454 " (cutoff:3.500A) Processing helix chain 'M' and resid 478 through 483 removed outlier: 4.660A pdb=" N TYR M 482 " --> pdb=" O GLU M 478 " (cutoff:3.500A) Processing helix chain 'M' and resid 498 through 504 removed outlier: 4.131A pdb=" N GLY M 504 " --> pdb=" O LEU M 500 " (cutoff:3.500A) Processing helix chain 'M' and resid 522 through 529 removed outlier: 3.535A pdb=" N LEU M 526 " --> pdb=" O SER M 522 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ALA M 527 " --> pdb=" O PRO M 523 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET M 528 " --> pdb=" O THR M 524 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N CYS M 529 " --> pdb=" O VAL M 525 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 522 through 529' Processing helix chain 'M' and resid 539 through 551 removed outlier: 3.701A pdb=" N LEU M 543 " --> pdb=" O ASN M 539 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN M 544 " --> pdb=" O GLU M 540 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N ALA M 545 " --> pdb=" O ARG M 541 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N LEU M 546 " --> pdb=" O ASP M 542 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG M 547 " --> pdb=" O LEU M 543 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLU M 551 " --> pdb=" O ARG M 547 " (cutoff:3.500A) Processing helix chain 'M' and resid 554 through 564 removed outlier: 5.463A pdb=" N LEU M 558 " --> pdb=" O ASN M 554 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N LYS M 559 " --> pdb=" O GLU M 555 " (cutoff:3.500A) removed outlier: 5.452A pdb=" N GLN M 560 " --> pdb=" O GLN M 556 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ILE M 561 " --> pdb=" O ILE M 557 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N SER M 562 " --> pdb=" O LEU M 558 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLY M 563 " --> pdb=" O LYS M 559 " (cutoff:3.500A) Processing helix chain 'M' and resid 597 through 605 removed outlier: 5.024A pdb=" N GLU M 601 " --> pdb=" O VAL M 597 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N CYS M 605 " --> pdb=" O GLU M 601 " (cutoff:3.500A) Processing helix chain 'N' and resid 30 through 35 removed outlier: 4.563A pdb=" N ARG N 34 " --> pdb=" O GLY N 30 " (cutoff:3.500A) Processing helix chain 'N' and resid 129 through 138 removed outlier: 3.777A pdb=" N LEU N 133 " --> pdb=" O THR N 129 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ASN N 134 " --> pdb=" O SER N 130 " (cutoff:3.500A) removed outlier: 3.881A pdb=" N ILE N 135 " --> pdb=" O ASP N 131 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE N 136 " --> pdb=" O PHE N 132 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER N 138 " --> pdb=" O ASN N 134 " (cutoff:3.500A) Processing helix chain 'N' and resid 140 through 145 Proline residue: N 145 - end of helix Processing helix chain 'N' and resid 164 through 169 Processing helix chain 'N' and resid 182 through 199 removed outlier: 3.989A pdb=" N PHE N 186 " --> pdb=" O GLY N 182 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASN N 187 " --> pdb=" O LYS N 183 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N LYS N 197 " --> pdb=" O LYS N 193 " (cutoff:3.500A) Proline residue: N 199 - end of helix Processing helix chain 'N' and resid 212 through 217 removed outlier: 4.299A pdb=" N PHE N 216 " --> pdb=" O TYR N 212 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N THR N 217 " --> pdb=" O ALA N 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 212 through 217' Processing helix chain 'N' and resid 257 through 262 removed outlier: 4.804A pdb=" N LEU N 261 " --> pdb=" O PRO N 257 " (cutoff:3.500A) removed outlier: 4.960A pdb=" N GLY N 262 " --> pdb=" O TYR N 258 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 257 through 262' Processing helix chain 'N' and resid 263 through 271 removed outlier: 4.207A pdb=" N ILE N 267 " --> pdb=" O PHE N 263 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS N 268 " --> pdb=" O ALA N 264 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N LEU N 269 " --> pdb=" O GLY N 265 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N LEU N 270 " --> pdb=" O LEU N 266 " (cutoff:3.500A) Processing helix chain 'N' and resid 276 through 289 removed outlier: 4.045A pdb=" N ALA N 280 " --> pdb=" O THR N 276 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER N 286 " --> pdb=" O ARG N 282 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N ASN N 289 " --> pdb=" O LEU N 285 " (cutoff:3.500A) Processing helix chain 'N' and resid 321 through 332 removed outlier: 4.392A pdb=" N TRP N 325 " --> pdb=" O LYS N 321 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N LEU N 328 " --> pdb=" O GLU N 324 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU N 329 " --> pdb=" O TRP N 325 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ARG N 330 " --> pdb=" O LEU N 326 " (cutoff:3.500A) Processing helix chain 'N' and resid 344 through 356 removed outlier: 4.576A pdb=" N THR N 348 " --> pdb=" O LYS N 344 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N LEU N 349 " --> pdb=" O SER N 345 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N VAL N 356 " --> pdb=" O GLU N 352 " (cutoff:3.500A) Processing helix chain 'N' and resid 367 through 375 removed outlier: 5.024A pdb=" N PHE N 371 " --> pdb=" O ASP N 367 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N SER N 372 " --> pdb=" O ALA N 368 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N ASN N 373 " --> pdb=" O PHE N 369 " (cutoff:3.500A) Processing helix chain 'N' and resid 376 through 387 removed outlier: 3.759A pdb=" N ILE N 380 " --> pdb=" O PRO N 376 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLU N 386 " --> pdb=" O GLN N 382 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ASP N 387 " --> pdb=" O GLN N 383 " (cutoff:3.500A) Processing helix chain 'N' and resid 388 through 394 removed outlier: 4.565A pdb=" N SER N 392 " --> pdb=" O ILE N 388 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE N 393 " --> pdb=" O ARG N 389 " (cutoff:3.500A) Processing helix chain 'N' and resid 407 through 421 removed outlier: 3.776A pdb=" N LYS N 411 " --> pdb=" O THR N 407 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ALA N 412 " --> pdb=" O HIS N 408 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N SER N 414 " --> pdb=" O ASP N 410 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ASP N 415 " --> pdb=" O LYS N 411 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU N 416 " --> pdb=" O ALA N 412 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N VAL N 417 " --> pdb=" O MET N 413 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ASP N 418 " --> pdb=" O SER N 414 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N TYR N 419 " --> pdb=" O ASP N 415 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE N 420 " --> pdb=" O GLU N 416 " (cutoff:3.500A) Processing helix chain 'N' and resid 442 through 465 removed outlier: 3.700A pdb=" N ALA N 446 " --> pdb=" O ALA N 442 " (cutoff:3.500A) Proline residue: N 447 - end of helix removed outlier: 3.742A pdb=" N LEU N 453 " --> pdb=" O LEU N 449 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N LEU N 454 " --> pdb=" O LEU N 450 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA N 458 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU N 459 " --> pdb=" O GLU N 455 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ILE N 460 " --> pdb=" O MET N 456 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N LEU N 461 " --> pdb=" O PHE N 457 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N PHE N 462 " --> pdb=" O ALA N 458 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ARG N 463 " --> pdb=" O GLU N 459 " (cutoff:3.500A) Processing helix chain 'N' and resid 478 through 483 removed outlier: 4.661A pdb=" N TYR N 482 " --> pdb=" O GLU N 478 " (cutoff:3.500A) Processing helix chain 'N' and resid 498 through 508 removed outlier: 4.023A pdb=" N LYS N 502 " --> pdb=" O GLU N 498 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N GLY N 504 " --> pdb=" O LEU N 500 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ARG N 505 " --> pdb=" O ALA N 501 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N LYS N 506 " --> pdb=" O LYS N 502 " (cutoff:3.500A) removed outlier: 4.554A pdb=" N PHE N 507 " --> pdb=" O GLU N 503 " (cutoff:3.500A) Processing helix chain 'N' and resid 517 through 522 removed outlier: 4.442A pdb=" N LEU N 521 " --> pdb=" O ARG N 517 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N SER N 522 " --> pdb=" O PRO N 518 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 517 through 522' Processing helix chain 'N' and resid 523 through 529 removed outlier: 3.552A pdb=" N ALA N 527 " --> pdb=" O PRO N 523 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N CYS N 529 " --> pdb=" O VAL N 525 " (cutoff:3.500A) Processing helix chain 'N' and resid 539 through 550 removed outlier: 4.154A pdb=" N ALA N 545 " --> pdb=" O ARG N 541 " (cutoff:3.500A) Processing helix chain 'N' and resid 554 through 562 removed outlier: 4.873A pdb=" N LEU N 558 " --> pdb=" O ASN N 554 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LYS N 559 " --> pdb=" O GLU N 555 " (cutoff:3.500A) removed outlier: 4.354A pdb=" N GLN N 560 " --> pdb=" O GLN N 556 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N ILE N 561 " --> pdb=" O ILE N 557 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N SER N 562 " --> pdb=" O LEU N 558 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 554 through 562' Processing helix chain 'N' and resid 597 through 603 removed outlier: 4.738A pdb=" N GLU N 601 " --> pdb=" O VAL N 597 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N TRP N 602 " --> pdb=" O PHE N 598 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA N 603 " --> pdb=" O SER N 599 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 597 through 603' Processing helix chain 'O' and resid 30 through 35 removed outlier: 4.612A pdb=" N ARG O 34 " --> pdb=" O GLY O 30 " (cutoff:3.500A) Processing helix chain 'O' and resid 129 through 138 removed outlier: 3.857A pdb=" N ASN O 134 " --> pdb=" O SER O 130 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE O 135 " --> pdb=" O ASP O 131 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N SER O 138 " --> pdb=" O ASN O 134 " (cutoff:3.500A) Processing helix chain 'O' and resid 140 through 145 removed outlier: 3.846A pdb=" N LEU O 144 " --> pdb=" O ASP O 140 " (cutoff:3.500A) Proline residue: O 145 - end of helix No H-bonds generated for 'chain 'O' and resid 140 through 145' Processing helix chain 'O' and resid 164 through 172 removed outlier: 4.673A pdb=" N ARG O 171 " --> pdb=" O LYS O 167 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N HIS O 172 " --> pdb=" O LEU O 168 " (cutoff:3.500A) Processing helix chain 'O' and resid 182 through 198 removed outlier: 4.009A pdb=" N PHE O 186 " --> pdb=" O GLY O 182 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N ASN O 187 " --> pdb=" O LYS O 183 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA O 188 " --> pdb=" O SER O 184 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER O 195 " --> pdb=" O THR O 191 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LYS O 197 " --> pdb=" O LYS O 193 " (cutoff:3.500A) Processing helix chain 'O' and resid 212 through 217 removed outlier: 4.463A pdb=" N PHE O 216 " --> pdb=" O TYR O 212 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N THR O 217 " --> pdb=" O ALA O 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 212 through 217' Processing helix chain 'O' and resid 262 through 271 removed outlier: 3.851A pdb=" N LEU O 266 " --> pdb=" O GLY O 262 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ILE O 267 " --> pdb=" O PHE O 263 " (cutoff:3.500A) Processing helix chain 'O' and resid 276 through 288 removed outlier: 4.869A pdb=" N ALA O 280 " --> pdb=" O THR O 276 " (cutoff:3.500A) Processing helix chain 'O' and resid 321 through 332 removed outlier: 4.421A pdb=" N LEU O 328 " --> pdb=" O GLU O 324 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N LEU O 329 " --> pdb=" O TRP O 325 " (cutoff:3.500A) Processing helix chain 'O' and resid 342 through 356 removed outlier: 4.796A pdb=" N LEU O 346 " --> pdb=" O PRO O 342 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N ALA O 347 " --> pdb=" O PHE O 343 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA O 351 " --> pdb=" O ALA O 347 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLU O 352 " --> pdb=" O THR O 348 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLY O 354 " --> pdb=" O VAL O 350 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N VAL O 356 " --> pdb=" O GLU O 352 " (cutoff:3.500A) Processing helix chain 'O' and resid 367 through 387 removed outlier: 4.480A pdb=" N PHE O 371 " --> pdb=" O ASP O 367 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N SER O 372 " --> pdb=" O ALA O 368 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ASN O 373 " --> pdb=" O PHE O 369 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL O 374 " --> pdb=" O GLY O 370 " (cutoff:3.500A) Proline residue: O 376 - end of helix removed outlier: 4.598A pdb=" N ALA O 385 " --> pdb=" O ILE O 381 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU O 386 " --> pdb=" O GLN O 382 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ASP O 387 " --> pdb=" O GLN O 383 " (cutoff:3.500A) Processing helix chain 'O' and resid 388 through 394 removed outlier: 3.796A pdb=" N SER O 392 " --> pdb=" O ILE O 388 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE O 393 " --> pdb=" O ARG O 389 " (cutoff:3.500A) Processing helix chain 'O' and resid 407 through 421 removed outlier: 4.137A pdb=" N LYS O 411 " --> pdb=" O THR O 407 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ALA O 412 " --> pdb=" O HIS O 408 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N MET O 413 " --> pdb=" O TRP O 409 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASP O 418 " --> pdb=" O SER O 414 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N TYR O 419 " --> pdb=" O ASP O 415 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N PHE O 420 " --> pdb=" O GLU O 416 " (cutoff:3.500A) Processing helix chain 'O' and resid 442 through 465 removed outlier: 3.539A pdb=" N ALA O 446 " --> pdb=" O ALA O 442 " (cutoff:3.500A) Proline residue: O 447 - end of helix removed outlier: 3.999A pdb=" N ALA O 452 " --> pdb=" O MET O 448 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU O 453 " --> pdb=" O LEU O 449 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N LEU O 454 " --> pdb=" O LEU O 450 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLU O 455 " --> pdb=" O SER O 451 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLY O 465 " --> pdb=" O LEU O 461 " (cutoff:3.500A) Processing helix chain 'O' and resid 478 through 483 removed outlier: 4.706A pdb=" N TYR O 482 " --> pdb=" O GLU O 478 " (cutoff:3.500A) Processing helix chain 'O' and resid 490 through 508 removed outlier: 4.096A pdb=" N ILE O 494 " --> pdb=" O ILE O 490 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N LYS O 495 " --> pdb=" O ASP O 491 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N ALA O 496 " --> pdb=" O SER O 492 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N TYR O 497 " --> pdb=" O GLN O 493 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N GLU O 498 " --> pdb=" O ILE O 494 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N ARG O 499 " --> pdb=" O LYS O 495 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS O 502 " --> pdb=" O GLU O 498 " (cutoff:3.500A) Processing helix chain 'O' and resid 517 through 522 removed outlier: 4.534A pdb=" N LEU O 521 " --> pdb=" O ARG O 517 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N SER O 522 " --> pdb=" O PRO O 518 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 517 through 522' Processing helix chain 'O' and resid 523 through 529 removed outlier: 3.914A pdb=" N ALA O 527 " --> pdb=" O PRO O 523 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N MET O 528 " --> pdb=" O THR O 524 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N CYS O 529 " --> pdb=" O VAL O 525 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 523 through 529' Processing helix chain 'O' and resid 539 through 550 removed outlier: 4.608A pdb=" N LEU O 543 " --> pdb=" O ASN O 539 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN O 544 " --> pdb=" O GLU O 540 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ALA O 545 " --> pdb=" O ARG O 541 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N LEU O 546 " --> pdb=" O ASP O 542 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ARG O 547 " --> pdb=" O LEU O 543 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N ALA O 549 " --> pdb=" O ALA O 545 " (cutoff:3.500A) Processing helix chain 'O' and resid 554 through 562 removed outlier: 4.006A pdb=" N LEU O 558 " --> pdb=" O ASN O 554 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N GLN O 560 " --> pdb=" O GLN O 556 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N ILE O 561 " --> pdb=" O ILE O 557 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N SER O 562 " --> pdb=" O LEU O 558 " (cutoff:3.500A) Processing helix chain 'O' and resid 597 through 604 removed outlier: 4.096A pdb=" N GLU O 601 " --> pdb=" O VAL O 597 " (cutoff:3.500A) Processing helix chain 'P' and resid 30 through 35 removed outlier: 5.188A pdb=" N ARG P 34 " --> pdb=" O GLY P 30 " (cutoff:3.500A) Processing helix chain 'P' and resid 129 through 138 removed outlier: 3.964A pdb=" N ASN P 134 " --> pdb=" O SER P 130 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ILE P 135 " --> pdb=" O ASP P 131 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N SER P 138 " --> pdb=" O ASN P 134 " (cutoff:3.500A) Processing helix chain 'P' and resid 164 through 170 Processing helix chain 'P' and resid 182 through 199 removed outlier: 3.576A pdb=" N THR P 191 " --> pdb=" O ASN P 187 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LYS P 193 " --> pdb=" O LEU P 189 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL P 194 " --> pdb=" O LEU P 190 " (cutoff:3.500A) Proline residue: P 199 - end of helix Processing helix chain 'P' and resid 212 through 217 removed outlier: 4.306A pdb=" N PHE P 216 " --> pdb=" O TYR P 212 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N THR P 217 " --> pdb=" O ALA P 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 212 through 217' Processing helix chain 'P' and resid 257 through 262 removed outlier: 5.021A pdb=" N LEU P 261 " --> pdb=" O PRO P 257 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N GLY P 262 " --> pdb=" O TYR P 258 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 257 through 262' Processing helix chain 'P' and resid 263 through 271 removed outlier: 4.018A pdb=" N ILE P 267 " --> pdb=" O PHE P 263 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS P 268 " --> pdb=" O ALA P 264 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N LEU P 270 " --> pdb=" O LEU P 266 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG P 271 " --> pdb=" O ILE P 267 " (cutoff:3.500A) Processing helix chain 'P' and resid 276 through 288 removed outlier: 4.568A pdb=" N ALA P 280 " --> pdb=" O THR P 276 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU P 281 " --> pdb=" O GLN P 277 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ILE P 288 " --> pdb=" O ALA P 284 " (cutoff:3.500A) Processing helix chain 'P' and resid 318 through 323 removed outlier: 4.207A pdb=" N LEU P 322 " --> pdb=" O ASN P 318 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N ALA P 323 " --> pdb=" O GLN P 319 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 318 through 323' Processing helix chain 'P' and resid 344 through 355 removed outlier: 4.116A pdb=" N THR P 348 " --> pdb=" O LYS P 344 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N GLY P 354 " --> pdb=" O VAL P 350 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N CYS P 355 " --> pdb=" O ALA P 351 " (cutoff:3.500A) Processing helix chain 'P' and resid 374 through 387 removed outlier: 4.340A pdb=" N ILE P 380 " --> pdb=" O PRO P 376 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ILE P 381 " --> pdb=" O LEU P 377 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLN P 382 " --> pdb=" O VAL P 378 " (cutoff:3.500A) Processing helix chain 'P' and resid 388 through 394 removed outlier: 4.598A pdb=" N ILE P 393 " --> pdb=" O ARG P 389 " (cutoff:3.500A) Processing helix chain 'P' and resid 407 through 421 removed outlier: 3.759A pdb=" N ASP P 418 " --> pdb=" O SER P 414 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N TYR P 419 " --> pdb=" O ASP P 415 " (cutoff:3.500A) removed outlier: 4.476A pdb=" N PHE P 420 " --> pdb=" O GLU P 416 " (cutoff:3.500A) Processing helix chain 'P' and resid 442 through 465 removed outlier: 3.660A pdb=" N ALA P 446 " --> pdb=" O ALA P 442 " (cutoff:3.500A) Proline residue: P 447 - end of helix removed outlier: 4.533A pdb=" N SER P 451 " --> pdb=" O PRO P 447 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ALA P 452 " --> pdb=" O MET P 448 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU P 455 " --> pdb=" O SER P 451 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N ALA P 458 " --> pdb=" O LEU P 454 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE P 462 " --> pdb=" O ALA P 458 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N ARG P 463 " --> pdb=" O GLU P 459 " (cutoff:3.500A) Processing helix chain 'P' and resid 478 through 483 removed outlier: 4.711A pdb=" N TYR P 482 " --> pdb=" O GLU P 478 " (cutoff:3.500A) Processing helix chain 'P' and resid 495 through 503 removed outlier: 4.099A pdb=" N ALA P 501 " --> pdb=" O TYR P 497 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU P 503 " --> pdb=" O ARG P 499 " (cutoff:3.500A) Processing helix chain 'P' and resid 522 through 530 removed outlier: 3.964A pdb=" N LEU P 526 " --> pdb=" O SER P 522 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ALA P 527 " --> pdb=" O PRO P 523 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N MET P 528 " --> pdb=" O THR P 524 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N CYS P 529 " --> pdb=" O VAL P 525 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N SER P 530 " --> pdb=" O LEU P 526 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 522 through 530' Processing helix chain 'P' and resid 539 through 550 removed outlier: 3.846A pdb=" N GLN P 544 " --> pdb=" O GLU P 540 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ALA P 545 " --> pdb=" O ARG P 541 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N LEU P 546 " --> pdb=" O ASP P 542 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N ARG P 547 " --> pdb=" O LEU P 543 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ALA P 549 " --> pdb=" O ALA P 545 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N MET P 550 " --> pdb=" O LEU P 546 " (cutoff:3.500A) Processing helix chain 'P' and resid 554 through 561 removed outlier: 5.012A pdb=" N LEU P 558 " --> pdb=" O ASN P 554 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLN P 560 " --> pdb=" O GLN P 556 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ILE P 561 " --> pdb=" O ILE P 557 " (cutoff:3.500A) Processing helix chain 'P' and resid 597 through 603 removed outlier: 4.033A pdb=" N GLU P 601 " --> pdb=" O VAL P 597 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N ALA P 603 " --> pdb=" O SER P 599 " (cutoff:3.500A) Processing helix chain 'Q' and resid 129 through 138 removed outlier: 3.917A pdb=" N LEU Q 133 " --> pdb=" O THR Q 129 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ASN Q 134 " --> pdb=" O SER Q 130 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE Q 135 " --> pdb=" O ASP Q 131 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N SER Q 138 " --> pdb=" O ASN Q 134 " (cutoff:3.500A) Processing helix chain 'Q' and resid 143 through 148 removed outlier: 3.652A pdb=" N ALA Q 147 " --> pdb=" O GLU Q 143 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N VAL Q 148 " --> pdb=" O LEU Q 144 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 143 through 148' Processing helix chain 'Q' and resid 164 through 169 Processing helix chain 'Q' and resid 182 through 199 removed outlier: 3.650A pdb=" N PHE Q 186 " --> pdb=" O GLY Q 182 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR Q 191 " --> pdb=" O ASN Q 187 " (cutoff:3.500A) Proline residue: Q 199 - end of helix Processing helix chain 'Q' and resid 212 through 217 removed outlier: 4.083A pdb=" N PHE Q 216 " --> pdb=" O TYR Q 212 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N THR Q 217 " --> pdb=" O ALA Q 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 212 through 217' Processing helix chain 'Q' and resid 257 through 262 removed outlier: 4.450A pdb=" N LEU Q 261 " --> pdb=" O PRO Q 257 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N GLY Q 262 " --> pdb=" O TYR Q 258 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 257 through 262' Processing helix chain 'Q' and resid 263 through 271 removed outlier: 4.182A pdb=" N LEU Q 270 " --> pdb=" O LEU Q 266 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ARG Q 271 " --> pdb=" O ILE Q 267 " (cutoff:3.500A) Processing helix chain 'Q' and resid 276 through 288 removed outlier: 3.960A pdb=" N ALA Q 280 " --> pdb=" O THR Q 276 " (cutoff:3.500A) Processing helix chain 'Q' and resid 321 through 332 removed outlier: 3.941A pdb=" N LEU Q 326 " --> pdb=" O LEU Q 322 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N ASP Q 327 " --> pdb=" O ALA Q 323 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU Q 328 " --> pdb=" O GLU Q 324 " (cutoff:3.500A) Processing helix chain 'Q' and resid 344 through 355 removed outlier: 4.146A pdb=" N THR Q 348 " --> pdb=" O LYS Q 344 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLU Q 352 " --> pdb=" O THR Q 348 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE Q 353 " --> pdb=" O LEU Q 349 " (cutoff:3.500A) Processing helix chain 'Q' and resid 367 through 375 removed outlier: 3.992A pdb=" N PHE Q 371 " --> pdb=" O ASP Q 367 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N SER Q 372 " --> pdb=" O ALA Q 368 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N ASN Q 373 " --> pdb=" O PHE Q 369 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL Q 374 " --> pdb=" O GLY Q 370 " (cutoff:3.500A) Processing helix chain 'Q' and resid 376 through 387 removed outlier: 3.682A pdb=" N GLU Q 386 " --> pdb=" O GLN Q 382 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASP Q 387 " --> pdb=" O GLN Q 383 " (cutoff:3.500A) Processing helix chain 'Q' and resid 388 through 394 removed outlier: 3.848A pdb=" N ILE Q 393 " --> pdb=" O ARG Q 389 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL Q 394 " --> pdb=" O PHE Q 390 " (cutoff:3.500A) Processing helix chain 'Q' and resid 407 through 421 removed outlier: 5.120A pdb=" N LYS Q 411 " --> pdb=" O THR Q 407 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU Q 416 " --> pdb=" O ALA Q 412 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N TYR Q 419 " --> pdb=" O ASP Q 415 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N PHE Q 420 " --> pdb=" O GLU Q 416 " (cutoff:3.500A) Processing helix chain 'Q' and resid 445 through 465 removed outlier: 3.838A pdb=" N ALA Q 452 " --> pdb=" O MET Q 448 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N PHE Q 457 " --> pdb=" O LEU Q 453 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ARG Q 463 " --> pdb=" O GLU Q 459 " (cutoff:3.500A) Processing helix chain 'Q' and resid 498 through 508 removed outlier: 4.053A pdb=" N LYS Q 502 " --> pdb=" O GLU Q 498 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N ARG Q 505 " --> pdb=" O ALA Q 501 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N LYS Q 506 " --> pdb=" O LYS Q 502 " (cutoff:3.500A) Processing helix chain 'Q' and resid 522 through 530 removed outlier: 4.076A pdb=" N LEU Q 526 " --> pdb=" O SER Q 522 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ALA Q 527 " --> pdb=" O PRO Q 523 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N SER Q 530 " --> pdb=" O LEU Q 526 " (cutoff:3.500A) Processing helix chain 'Q' and resid 539 through 550 removed outlier: 3.526A pdb=" N LEU Q 543 " --> pdb=" O ASN Q 539 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLN Q 544 " --> pdb=" O GLU Q 540 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N ALA Q 545 " --> pdb=" O ARG Q 541 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LEU Q 546 " --> pdb=" O ASP Q 542 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N ARG Q 547 " --> pdb=" O LEU Q 543 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N TYR Q 548 " --> pdb=" O GLN Q 544 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ALA Q 549 " --> pdb=" O ALA Q 545 " (cutoff:3.500A) Processing helix chain 'Q' and resid 554 through 562 removed outlier: 5.052A pdb=" N LEU Q 558 " --> pdb=" O ASN Q 554 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N LYS Q 559 " --> pdb=" O GLU Q 555 " (cutoff:3.500A) removed outlier: 5.137A pdb=" N GLN Q 560 " --> pdb=" O GLN Q 556 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE Q 561 " --> pdb=" O ILE Q 557 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N SER Q 562 " --> pdb=" O LEU Q 558 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 554 through 562' Processing helix chain 'Q' and resid 597 through 602 removed outlier: 3.950A pdb=" N GLU Q 601 " --> pdb=" O VAL Q 597 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N TRP Q 602 " --> pdb=" O PHE Q 598 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 597 through 602' Processing helix chain 'R' and resid 129 through 138 removed outlier: 4.251A pdb=" N ILE R 135 " --> pdb=" O ASP R 131 " (cutoff:3.500A) Processing helix chain 'R' and resid 164 through 169 Processing helix chain 'R' and resid 182 through 199 removed outlier: 3.989A pdb=" N LYS R 193 " --> pdb=" O LEU R 189 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N SER R 195 " --> pdb=" O THR R 191 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LYS R 197 " --> pdb=" O LYS R 193 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N TYR R 198 " --> pdb=" O VAL R 194 " (cutoff:3.500A) Proline residue: R 199 - end of helix Processing helix chain 'R' and resid 211 through 217 removed outlier: 4.025A pdb=" N ALA R 215 " --> pdb=" O GLU R 211 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N PHE R 216 " --> pdb=" O TYR R 212 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N THR R 217 " --> pdb=" O ALA R 213 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 211 through 217' Processing helix chain 'R' and resid 257 through 262 removed outlier: 5.426A pdb=" N LEU R 261 " --> pdb=" O PRO R 257 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N GLY R 262 " --> pdb=" O TYR R 258 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 257 through 262' Processing helix chain 'R' and resid 263 through 271 removed outlier: 3.883A pdb=" N LEU R 270 " --> pdb=" O LEU R 266 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARG R 271 " --> pdb=" O ILE R 267 " (cutoff:3.500A) Processing helix chain 'R' and resid 276 through 289 removed outlier: 3.676A pdb=" N ALA R 280 " --> pdb=" O THR R 276 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILE R 288 " --> pdb=" O ALA R 284 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ASN R 289 " --> pdb=" O LEU R 285 " (cutoff:3.500A) Processing helix chain 'R' and resid 318 through 332 removed outlier: 4.096A pdb=" N LEU R 322 " --> pdb=" O ASN R 318 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N ALA R 323 " --> pdb=" O GLN R 319 " (cutoff:3.500A) removed outlier: 5.194A pdb=" N GLU R 324 " --> pdb=" O SER R 320 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N TRP R 325 " --> pdb=" O LYS R 321 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG R 330 " --> pdb=" O LEU R 326 " (cutoff:3.500A) Processing helix chain 'R' and resid 342 through 356 removed outlier: 4.447A pdb=" N LEU R 346 " --> pdb=" O PRO R 342 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N ALA R 347 " --> pdb=" O PHE R 343 " (cutoff:3.500A) removed outlier: 4.510A pdb=" N THR R 348 " --> pdb=" O LYS R 344 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU R 349 " --> pdb=" O SER R 345 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N VAL R 350 " --> pdb=" O LEU R 346 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N GLY R 354 " --> pdb=" O VAL R 350 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N CYS R 355 " --> pdb=" O ALA R 351 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N VAL R 356 " --> pdb=" O GLU R 352 " (cutoff:3.500A) Processing helix chain 'R' and resid 367 through 387 removed outlier: 3.956A pdb=" N PHE R 371 " --> pdb=" O ASP R 367 " (cutoff:3.500A) Proline residue: R 376 - end of helix removed outlier: 4.096A pdb=" N GLN R 383 " --> pdb=" O LYS R 379 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LEU R 384 " --> pdb=" O ILE R 380 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA R 385 " --> pdb=" O ILE R 381 " (cutoff:3.500A) Processing helix chain 'R' and resid 388 through 395 removed outlier: 4.596A pdb=" N ILE R 393 " --> pdb=" O ARG R 389 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL R 394 " --> pdb=" O PHE R 390 " (cutoff:3.500A) removed outlier: 5.588A pdb=" N ASN R 395 " --> pdb=" O LYS R 391 " (cutoff:3.500A) Processing helix chain 'R' and resid 407 through 421 removed outlier: 4.966A pdb=" N LYS R 411 " --> pdb=" O THR R 407 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N ALA R 412 " --> pdb=" O HIS R 408 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N MET R 413 " --> pdb=" O TRP R 409 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU R 416 " --> pdb=" O ALA R 412 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N TYR R 419 " --> pdb=" O ASP R 415 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N PHE R 420 " --> pdb=" O GLU R 416 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N PHE R 421 " --> pdb=" O VAL R 417 " (cutoff:3.500A) Processing helix chain 'R' and resid 442 through 465 removed outlier: 3.501A pdb=" N ALA R 446 " --> pdb=" O ALA R 442 " (cutoff:3.500A) Proline residue: R 447 - end of helix removed outlier: 4.046A pdb=" N ALA R 452 " --> pdb=" O MET R 448 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU R 453 " --> pdb=" O LEU R 449 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N LEU R 454 " --> pdb=" O LEU R 450 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLU R 455 " --> pdb=" O SER R 451 " (cutoff:3.500A) removed outlier: 4.522A pdb=" N MET R 456 " --> pdb=" O ALA R 452 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA R 458 " --> pdb=" O LEU R 454 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N GLU R 459 " --> pdb=" O GLU R 455 " (cutoff:3.500A) Processing helix chain 'R' and resid 491 through 507 removed outlier: 4.075A pdb=" N TYR R 497 " --> pdb=" O GLN R 493 " (cutoff:3.500A) Processing helix chain 'R' and resid 517 through 522 removed outlier: 3.896A pdb=" N LEU R 521 " --> pdb=" O ARG R 517 " (cutoff:3.500A) removed outlier: 5.202A pdb=" N SER R 522 " --> pdb=" O PRO R 518 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 517 through 522' Processing helix chain 'R' and resid 523 through 529 removed outlier: 3.671A pdb=" N MET R 528 " --> pdb=" O THR R 524 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N CYS R 529 " --> pdb=" O VAL R 525 " (cutoff:3.500A) Processing helix chain 'R' and resid 539 through 550 removed outlier: 5.064A pdb=" N LEU R 543 " --> pdb=" O ASN R 539 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN R 544 " --> pdb=" O GLU R 540 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA R 545 " --> pdb=" O ARG R 541 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ALA R 549 " --> pdb=" O ALA R 545 " (cutoff:3.500A) Processing helix chain 'R' and resid 554 through 564 removed outlier: 4.011A pdb=" N LEU R 558 " --> pdb=" O ASN R 554 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LYS R 559 " --> pdb=" O GLU R 555 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N GLN R 560 " --> pdb=" O GLN R 556 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N ILE R 561 " --> pdb=" O ILE R 557 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N SER R 562 " --> pdb=" O LEU R 558 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N GLY R 563 " --> pdb=" O LYS R 559 " (cutoff:3.500A) Processing helix chain 'R' and resid 479 through 484 removed outlier: 4.089A pdb=" N ARG R 484 " --> pdb=" O ALA R 479 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 479 through 484' Processing sheet with id= 1, first strand: chain 'A' and resid 182 through 186 removed outlier: 3.580A pdb=" N TYR A 222 " --> pdb=" O PRO A 162 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ALA A 163 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR A 167 " --> pdb=" O LEU A 32 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR A 332 " --> pdb=" O ILE A 304 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 187 through 190 removed outlier: 5.350A pdb=" N GLY A 187 " --> pdb=" O TYR A 197 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 231 through 234 removed outlier: 5.788A pdb=" N THR A 231 " --> pdb=" O VAL A 243 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'C' and resid 182 through 186 removed outlier: 3.861A pdb=" N ALA C 163 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N THR C 167 " --> pdb=" O LEU C 32 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N TYR C 332 " --> pdb=" O ILE C 304 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 187 through 190 removed outlier: 5.515A pdb=" N GLY C 187 " --> pdb=" O TYR C 197 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N SER C 189 " --> pdb=" O GLN C 195 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLN C 195 " --> pdb=" O SER C 189 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 231 through 234 removed outlier: 5.551A pdb=" N THR C 231 " --> pdb=" O VAL C 243 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 163 through 166 removed outlier: 4.173A pdb=" N ALA B 163 " --> pdb=" O VAL B 28 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL B 30 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N TYR B 332 " --> pdb=" O ILE B 304 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'L' and resid 163 through 166 removed outlier: 3.734A pdb=" N ALA L 163 " --> pdb=" O VAL L 28 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VAL L 30 " --> pdb=" O ALA L 163 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'D' and resid 183 through 186 removed outlier: 3.993A pdb=" N ALA D 163 " --> pdb=" O VAL D 28 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N THR D 167 " --> pdb=" O LEU D 32 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N TYR D 332 " --> pdb=" O ILE D 304 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'D' and resid 231 through 234 removed outlier: 5.419A pdb=" N THR D 231 " --> pdb=" O VAL D 243 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'E' and resid 182 through 186 removed outlier: 3.533A pdb=" N GLN E 183 " --> pdb=" O TYR E 219 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA E 163 " --> pdb=" O VAL E 28 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL E 30 " --> pdb=" O ALA E 163 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N THR E 167 " --> pdb=" O LEU E 32 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N TYR E 332 " --> pdb=" O ILE E 304 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'E' and resid 231 through 234 removed outlier: 5.610A pdb=" N THR E 231 " --> pdb=" O VAL E 243 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'F' and resid 183 through 186 removed outlier: 4.006A pdb=" N ALA F 163 " --> pdb=" O VAL F 28 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL F 30 " --> pdb=" O ALA F 163 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N THR F 167 " --> pdb=" O LEU F 32 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'F' and resid 231 through 234 removed outlier: 5.538A pdb=" N THR F 231 " --> pdb=" O VAL F 243 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 183 through 186 removed outlier: 3.856A pdb=" N ALA H 163 " --> pdb=" O VAL H 28 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL H 30 " --> pdb=" O ALA H 163 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N THR H 167 " --> pdb=" O LEU H 32 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR H 332 " --> pdb=" O ILE H 304 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 231 through 234 removed outlier: 5.564A pdb=" N THR H 231 " --> pdb=" O VAL H 243 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'G' and resid 182 through 186 removed outlier: 3.872A pdb=" N ALA G 163 " --> pdb=" O VAL G 28 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N THR G 167 " --> pdb=" O LEU G 32 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N TYR G 332 " --> pdb=" O ILE G 304 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'G' and resid 231 through 234 removed outlier: 6.216A pdb=" N THR G 231 " --> pdb=" O VAL G 243 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'I' and resid 183 through 186 removed outlier: 3.857A pdb=" N TYR I 222 " --> pdb=" O PRO I 162 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE I 164 " --> pdb=" O TYR I 222 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'I' and resid 231 through 234 removed outlier: 5.440A pdb=" N THR I 231 " --> pdb=" O VAL I 243 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'J' and resid 183 through 186 removed outlier: 3.624A pdb=" N ALA J 221 " --> pdb=" O GLN J 183 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ALA J 163 " --> pdb=" O VAL J 28 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N VAL J 30 " --> pdb=" O ALA J 163 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N THR J 167 " --> pdb=" O LEU J 32 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N TYR J 332 " --> pdb=" O ILE J 304 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'J' and resid 232 through 235 removed outlier: 3.790A pdb=" N THR J 239 " --> pdb=" O ASN J 235 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'K' and resid 182 through 186 removed outlier: 3.729A pdb=" N GLN K 183 " --> pdb=" O TYR K 219 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ALA K 163 " --> pdb=" O VAL K 28 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL K 30 " --> pdb=" O ALA K 163 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N THR K 167 " --> pdb=" O LEU K 32 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN K 27 " --> pdb=" O GLN K 299 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE K 303 " --> pdb=" O GLY K 29 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N TYR K 332 " --> pdb=" O ILE K 304 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'K' and resid 187 through 190 removed outlier: 5.257A pdb=" N GLY K 187 " --> pdb=" O TYR K 197 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'K' and resid 231 through 234 removed outlier: 5.655A pdb=" N THR K 231 " --> pdb=" O VAL K 243 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 22 through 26 removed outlier: 6.733A pdb=" N ILE M 95 " --> pdb=" O THR M 66 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N VAL M 62 " --> pdb=" O ILE M 99 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N ASP M 50 " --> pdb=" O VAL M 65 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'M' and resid 34 through 38 removed outlier: 7.909A pdb=" N ARG M 34 " --> pdb=" O VAL M 45 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'M' and resid 109 through 113 removed outlier: 3.807A pdb=" N VAL M 110 " --> pdb=" O LYS M 103 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N PHE M 101 " --> pdb=" O ILE M 112 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'M' and resid 251 through 254 removed outlier: 3.503A pdb=" N VAL M 433 " --> pdb=" O ASN M 221 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N LEU M 227 " --> pdb=" O ASN M 437 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N GLU M 477 " --> pdb=" O PHE M 206 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ILE M 208 " --> pdb=" O GLU M 477 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N ARG M 171 " --> pdb=" O CYS M 509 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N LEU M 511 " --> pdb=" O ARG M 171 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N ASN M 531 " --> pdb=" O HIS M 172 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLY M 567 " --> pdb=" O ILE M 584 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ILE M 584 " --> pdb=" O GLY M 567 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'M' and resid 298 through 301 removed outlier: 5.082A pdb=" N ILE M 298 " --> pdb=" O LEU M 310 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N PHE M 308 " --> pdb=" O LEU M 300 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'M' and resid 356 through 360 removed outlier: 3.927A pdb=" N LYS M 365 " --> pdb=" O ALA M 357 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N ASP M 359 " --> pdb=" O GLY M 363 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLY M 363 " --> pdb=" O ASP M 359 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'M' and resid 59 through 62 removed outlier: 3.610A pdb=" N LEU M 60 " --> pdb=" O VAL M 102 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLY M 100 " --> pdb=" O VAL M 62 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'M' and resid 67 through 70 removed outlier: 3.623A pdb=" N ASP M 67 " --> pdb=" O ILE M 95 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ILE M 95 " --> pdb=" O ASP M 67 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'N' and resid 13 through 16 removed outlier: 6.636A pdb=" N ARG N 24 " --> pdb=" O VAL N 16 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ILE N 95 " --> pdb=" O THR N 66 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL N 62 " --> pdb=" O ILE N 99 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N PHE N 101 " --> pdb=" O LEU N 60 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N LEU N 60 " --> pdb=" O PHE N 101 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ASP N 50 " --> pdb=" O VAL N 65 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'N' and resid 251 through 254 removed outlier: 3.658A pdb=" N LEU N 227 " --> pdb=" O ASN N 437 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLU N 477 " --> pdb=" O PHE N 206 " (cutoff:3.500A) removed outlier: 5.920A pdb=" N ILE N 208 " --> pdb=" O GLU N 477 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N SER N 510 " --> pdb=" O THR N 472 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N ARG N 171 " --> pdb=" O CYS N 509 " (cutoff:3.500A) removed outlier: 5.109A pdb=" N LEU N 511 " --> pdb=" O ARG N 171 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN N 531 " --> pdb=" O HIS N 172 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ALA N 174 " --> pdb=" O ASN N 531 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'N' and resid 291 through 294 removed outlier: 3.801A pdb=" N TYR N 299 " --> pdb=" O HIS N 292 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASN N 297 " --> pdb=" O LYS N 294 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'N' and resid 339 through 343 removed outlier: 5.364A pdb=" N TRP N 340 " --> pdb=" O GLY N 399 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ASN N 397 " --> pdb=" O PRO N 342 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'N' and resid 67 through 71 removed outlier: 3.673A pdb=" N ASP N 67 " --> pdb=" O ILE N 95 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE N 95 " --> pdb=" O ASP N 67 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA N 69 " --> pdb=" O GLN N 93 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N LEU N 91 " --> pdb=" O VAL N 71 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'N' and resid 100 through 104 No H-bonds generated for sheet with id= 39 Processing sheet with id= 40, first strand: chain 'O' and resid 13 through 16 removed outlier: 6.549A pdb=" N ARG O 24 " --> pdb=" O VAL O 16 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N LEU O 91 " --> pdb=" O PHE O 70 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N PHE O 70 " --> pdb=" O LEU O 91 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N GLN O 93 " --> pdb=" O MET O 68 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N MET O 68 " --> pdb=" O GLN O 93 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ILE O 95 " --> pdb=" O THR O 66 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N VAL O 62 " --> pdb=" O ILE O 99 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N PHE O 101 " --> pdb=" O LEU O 60 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU O 60 " --> pdb=" O PHE O 101 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N ASP O 50 " --> pdb=" O VAL O 65 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'O' and resid 251 through 254 removed outlier: 3.634A pdb=" N ILE O 435 " --> pdb=" O LYS O 223 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N GLU O 477 " --> pdb=" O PHE O 206 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N ILE O 208 " --> pdb=" O GLU O 477 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA O 174 " --> pdb=" O ASN O 531 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE O 572 " --> pdb=" O TRP O 532 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N GLY O 567 " --> pdb=" O ILE O 584 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'O' and resid 291 through 294 removed outlier: 3.524A pdb=" N TYR O 299 " --> pdb=" O HIS O 292 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ASN O 297 " --> pdb=" O LYS O 294 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N ILE O 298 " --> pdb=" O LEU O 310 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N GLU O 306 " --> pdb=" O LYS O 302 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'O' and resid 100 through 104 No H-bonds generated for sheet with id= 43 Processing sheet with id= 44, first strand: chain 'P' and resid 13 through 16 removed outlier: 6.753A pdb=" N ARG P 24 " --> pdb=" O VAL P 16 " (cutoff:3.500A) removed outlier: 6.598A pdb=" N ILE P 95 " --> pdb=" O THR P 66 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N VAL P 62 " --> pdb=" O ILE P 99 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N PHE P 101 " --> pdb=" O LEU P 60 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N LEU P 60 " --> pdb=" O PHE P 101 " (cutoff:3.500A) removed outlier: 4.862A pdb=" N ASP P 50 " --> pdb=" O VAL P 65 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'P' and resid 251 through 254 removed outlier: 3.600A pdb=" N CYS P 252 " --> pdb=" O HIS P 224 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ILE P 435 " --> pdb=" O LYS P 223 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR P 225 " --> pdb=" O ILE P 435 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N ARG P 202 " --> pdb=" O PRO P 471 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL P 473 " --> pdb=" O ARG P 202 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLU P 477 " --> pdb=" O PHE P 206 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N ILE P 208 " --> pdb=" O GLU P 477 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ASN P 531 " --> pdb=" O HIS P 172 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ALA P 174 " --> pdb=" O ASN P 531 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'P' and resid 299 through 303 No H-bonds generated for sheet with id= 46 Processing sheet with id= 47, first strand: chain 'P' and resid 338 through 342 No H-bonds generated for sheet with id= 47 Processing sheet with id= 48, first strand: chain 'P' and resid 67 through 71 removed outlier: 3.630A pdb=" N ASP P 67 " --> pdb=" O ILE P 95 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILE P 95 " --> pdb=" O ASP P 67 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N LEU P 91 " --> pdb=" O VAL P 71 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'P' and resid 100 through 104 No H-bonds generated for sheet with id= 49 Processing sheet with id= 50, first strand: chain 'Q' and resid 13 through 16 removed outlier: 6.490A pdb=" N ARG Q 24 " --> pdb=" O VAL Q 16 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA Q 96 " --> pdb=" O ILE Q 23 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE Q 25 " --> pdb=" O ILE Q 94 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ILE Q 95 " --> pdb=" O THR Q 66 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N VAL Q 62 " --> pdb=" O ILE Q 99 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N PHE Q 101 " --> pdb=" O LEU Q 60 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LEU Q 60 " --> pdb=" O PHE Q 101 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N ASP Q 50 " --> pdb=" O VAL Q 65 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Q' and resid 251 through 254 removed outlier: 3.825A pdb=" N CYS Q 252 " --> pdb=" O HIS Q 224 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LYS Q 223 " --> pdb=" O VAL Q 433 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N ILE Q 435 " --> pdb=" O LYS Q 223 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N THR Q 225 " --> pdb=" O ILE Q 435 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU Q 227 " --> pdb=" O ASN Q 437 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N VAL Q 473 " --> pdb=" O ARG Q 202 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N GLU Q 477 " --> pdb=" O PHE Q 206 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ILE Q 208 " --> pdb=" O GLU Q 477 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N ARG Q 171 " --> pdb=" O CYS Q 509 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N LEU Q 511 " --> pdb=" O ARG Q 171 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASN Q 531 " --> pdb=" O HIS Q 172 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Q' and resid 340 through 343 removed outlier: 4.884A pdb=" N TRP Q 340 " --> pdb=" O GLY Q 399 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ASN Q 397 " --> pdb=" O PRO Q 342 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'Q' and resid 67 through 71 removed outlier: 3.591A pdb=" N ASP Q 67 " --> pdb=" O ILE Q 95 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE Q 95 " --> pdb=" O ASP Q 67 " (cutoff:3.500A) removed outlier: 5.672A pdb=" N LEU Q 91 " --> pdb=" O VAL Q 71 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'Q' and resid 100 through 104 Processing sheet with id= 55, first strand: chain 'R' and resid 12 through 16 removed outlier: 8.269A pdb=" N ILE R 12 " --> pdb=" O HIS R 28 " (cutoff:3.500A) removed outlier: 6.330A pdb=" N ARG R 24 " --> pdb=" O VAL R 16 " (cutoff:3.500A) removed outlier: 5.902A pdb=" N ARG R 92 " --> pdb=" O LEU R 27 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ILE R 95 " --> pdb=" O THR R 66 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR R 66 " --> pdb=" O ILE R 95 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N VAL R 62 " --> pdb=" O ILE R 99 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N PHE R 101 " --> pdb=" O LEU R 60 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N LEU R 60 " --> pdb=" O PHE R 101 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ASP R 50 " --> pdb=" O VAL R 65 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'R' and resid 150 through 153 removed outlier: 3.944A pdb=" N GLY R 151 " --> pdb=" O ILE R 161 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N VAL R 159 " --> pdb=" O ASP R 153 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'R' and resid 251 through 254 removed outlier: 3.724A pdb=" N ILE R 226 " --> pdb=" O CYS R 252 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ILE R 435 " --> pdb=" O LYS R 223 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LEU R 227 " --> pdb=" O ASN R 437 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N ARG R 202 " --> pdb=" O PRO R 471 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N VAL R 473 " --> pdb=" O ARG R 202 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N PHE R 206 " --> pdb=" O LEU R 475 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N THR R 472 " --> pdb=" O LYS R 508 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU R 476 " --> pdb=" O ILE R 512 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N SER R 514 " --> pdb=" O LEU R 476 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ASN R 531 " --> pdb=" O HIS R 172 " (cutoff:3.500A) removed outlier: 5.998A pdb=" N SER R 178 " --> pdb=" O LEU R 535 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL R 580 " --> pdb=" O ALA R 571 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'R' and resid 100 through 105 removed outlier: 3.734A pdb=" N GLY R 108 " --> pdb=" O GLU R 105 " (cutoff:3.500A) 2044 hydrogen bonds defined for protein. 6069 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: 48.00 Time building geometry restraints manager: 70.31 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.08: 63141 1.08 - 1.33: 18045 1.33 - 1.58: 48730 1.58 - 1.83: 303 1.83 - 2.08: 5 Bond restraints: 130224 Sorted by residual: bond pdb=" C4 AGS O 701 " pdb=" C5 AGS O 701 " ideal model delta sigma weight residual 1.386 1.467 -0.081 1.00e-02 1.00e+04 6.62e+01 bond pdb=" C4 AGS N 701 " pdb=" C5 AGS N 701 " ideal model delta sigma weight residual 1.386 1.466 -0.080 1.00e-02 1.00e+04 6.46e+01 bond pdb=" C4 AGS P 701 " pdb=" C5 AGS P 701 " ideal model delta sigma weight residual 1.386 1.466 -0.080 1.00e-02 1.00e+04 6.44e+01 bond pdb=" C4 AGS Q 701 " pdb=" C5 AGS Q 701 " ideal model delta sigma weight residual 1.386 1.466 -0.080 1.00e-02 1.00e+04 6.43e+01 bond pdb=" C4 AGS M 701 " pdb=" C5 AGS M 701 " ideal model delta sigma weight residual 1.386 1.465 -0.079 1.00e-02 1.00e+04 6.21e+01 ... (remaining 130219 not shown) Histogram of bond angle deviations from ideal: 63.43 - 78.12: 37 78.12 - 92.81: 12 92.81 - 107.50: 7071 107.50 - 122.19: 205655 122.19 - 136.88: 21499 Bond angle restraints: 234274 Sorted by residual: angle pdb=" C LYS E 121 " pdb=" N ALA E 122 " pdb=" H ALA E 122 " ideal model delta sigma weight residual 124.56 72.93 51.63 3.00e+00 1.11e-01 2.96e+02 angle pdb=" CA ALA E 122 " pdb=" N ALA E 122 " pdb=" H ALA E 122 " ideal model delta sigma weight residual 114.26 63.43 50.83 3.00e+00 1.11e-01 2.87e+02 angle pdb=" C LEU F 268 " pdb=" CA LEU F 268 " pdb=" HA LEU F 268 " ideal model delta sigma weight residual 109.00 72.57 36.43 3.00e+00 1.11e-01 1.47e+02 angle pdb=" C LEU L 268 " pdb=" CA LEU L 268 " pdb=" HA LEU L 268 " ideal model delta sigma weight residual 109.00 72.76 36.24 3.00e+00 1.11e-01 1.46e+02 angle pdb=" N LEU O 278 " pdb=" CA LEU O 278 " pdb=" HA LEU O 278 " ideal model delta sigma weight residual 110.00 73.84 36.16 3.00e+00 1.11e-01 1.45e+02 ... (remaining 234269 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.56: 59561 35.56 - 71.11: 1975 71.11 - 106.67: 75 106.67 - 142.22: 3 142.22 - 177.78: 9 Dihedral angle restraints: 61623 sinusoidal: 33382 harmonic: 28241 Sorted by residual: dihedral pdb=" C LEU J 268 " pdb=" N LEU J 268 " pdb=" CA LEU J 268 " pdb=" CB LEU J 268 " ideal model delta harmonic sigma weight residual -122.60 -162.61 40.01 0 2.50e+00 1.60e-01 2.56e+02 dihedral pdb=" N LEU J 268 " pdb=" C LEU J 268 " pdb=" CA LEU J 268 " pdb=" CB LEU J 268 " ideal model delta harmonic sigma weight residual 122.80 162.08 -39.28 0 2.50e+00 1.60e-01 2.47e+02 dihedral pdb=" CA ASP N 274 " pdb=" C ASP N 274 " pdb=" N LYS N 275 " pdb=" CA LYS N 275 " ideal model delta harmonic sigma weight residual -180.00 -150.73 -29.27 0 5.00e+00 4.00e-02 3.43e+01 ... (remaining 61620 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.343: 9860 0.343 - 0.687: 8 0.687 - 1.030: 0 1.030 - 1.373: 0 1.373 - 1.717: 2 Chirality restraints: 9870 Sorted by residual: chirality pdb=" CA LEU J 268 " pdb=" N LEU J 268 " pdb=" C LEU J 268 " pdb=" CB LEU J 268 " both_signs ideal model delta sigma weight residual False 2.51 0.79 1.72 2.00e-01 2.50e+01 7.37e+01 chirality pdb=" CG LEU E 399 " pdb=" CB LEU E 399 " pdb=" CD1 LEU E 399 " pdb=" CD2 LEU E 399 " both_signs ideal model delta sigma weight residual False -2.59 -0.92 -1.67 2.00e-01 2.50e+01 6.97e+01 chirality pdb=" CA THR P 317 " pdb=" N THR P 317 " pdb=" C THR P 317 " pdb=" CB THR P 317 " both_signs ideal model delta sigma weight residual False 2.53 2.10 0.42 2.00e-01 2.50e+01 4.47e+00 ... (remaining 9867 not shown) Planarity restraints: 19365 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA E 161 " 0.050 5.00e-02 4.00e+02 7.67e-02 9.40e+00 pdb=" N PRO E 162 " -0.133 5.00e-02 4.00e+02 pdb=" CA PRO E 162 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO E 162 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA B 161 " -0.047 5.00e-02 4.00e+02 7.25e-02 8.42e+00 pdb=" N PRO B 162 " 0.125 5.00e-02 4.00e+02 pdb=" CA PRO B 162 " -0.039 5.00e-02 4.00e+02 pdb=" CD PRO B 162 " -0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA D 161 " 0.047 5.00e-02 4.00e+02 7.08e-02 8.02e+00 pdb=" N PRO D 162 " -0.122 5.00e-02 4.00e+02 pdb=" CA PRO D 162 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO D 162 " 0.039 5.00e-02 4.00e+02 ... (remaining 19362 not shown) Histogram of nonbonded interaction distances: 1.45 - 2.08: 1630 2.08 - 2.71: 203690 2.71 - 3.34: 320911 3.34 - 3.97: 410312 3.97 - 4.60: 676061 Nonbonded interactions: 1612604 Sorted by model distance: nonbonded pdb=" H ALA E 122 " pdb=" HA ALA E 122 " model vdw 1.450 1.816 nonbonded pdb=" HE ARG G 194 " pdb=" OE1 GLU G 242 " model vdw 1.523 1.850 nonbonded pdb=" HE ARG H 194 " pdb=" OE1 GLU H 242 " model vdw 1.531 1.850 nonbonded pdb=" O ARG J 392 " pdb="HD21 ASN J 394 " model vdw 1.541 1.850 nonbonded pdb=" O ARG M 505 " pdb=" HE ARG M 505 " model vdw 1.548 1.850 ... (remaining 1612599 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 'A' and (resid 2 through 44 or resid 46 through 208 or resid 218 through \ 257 or (resid 258 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or resid 259 through 263 or (resid 264 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or na \ me CZ or name NH1 or name NH2)) or resid 265 through 271 or (resid 272 and (name \ N or name CA or name C or name O or name HA2 or name HA3)) or (resid 273 and (n \ ame N or name CA or name C or name O or name CB )) or resid 274 or (resid 275 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e CE or name NZ )) or resid 276 or (resid 277 and (name N or name CA or name C o \ r name O or name CB or name OG )) or (resid 278 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ )) or (resid 279 and (name N or name CA or name C or name O or name CB or name O \ G1 or name CG2)) or resid 280 through 283 or (resid 284 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH or name H or name HA or name HB2 or name HB3 or n \ ame HD1 or name HD2 or name HE1 or name HE2)) or resid 285 through 387 or (resid \ 395 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 396 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2)) or (resid 397 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 398 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name OE2)) or (resid 399 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 400 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 401 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 402 and (name N or name CA or name C or name O or name CB )) or \ (resid 403 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2 or name CD1)) or (resid 404 and (name N or name CA or name C or name O \ or name CB )) or (resid 405 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 406 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or resid 501)) selection = (chain 'B' and (resid 2 through 44 or resid 46 through 208 or (resid 218 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2 or name HA or name HB2 or name HB3 or name HD2 or name \ HE1)) or resid 219 through 257 or (resid 258 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or resid 259 through 27 \ 0 or (resid 271 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name HA )) or (resid 272 and (name N or name CA or name C or name \ O or name HA2 or name HA3)) or resid 273 through 283 or (resid 284 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ or name OH or name H or name HA or name HB2 or n \ ame HB3 or name HD1 or name HD2 or name HE1 or name HE2)) or resid 285 through 3 \ 87 or (resid 395 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2 or name CD1)) or (resid 396 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2)) or (resid 397 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 39 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name OE2)) or (resid 399 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 400 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 401 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 402 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 403 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2 or name CD1)) or (resid 404 and (name N or name CA or name \ C or name O or name CB )) or (resid 405 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 406 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ resid 501)) selection = (chain 'C' and (resid 2 through 44 or resid 46 through 208 or resid 218 through \ 257 or (resid 258 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or resid 259 through 263 or (resid 264 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or na \ me CZ or name NH1 or name NH2)) or resid 265 through 270 or (resid 271 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name HA )) \ or (resid 272 and (name N or name CA or name C or name O or name HA2 or name HA \ 3)) or (resid 273 and (name N or name CA or name C or name O or name CB )) or re \ sid 274 or (resid 275 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or resid 276 or (resid 277 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 278 and (nam \ e N or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 \ or name CE1 or name NE2)) or (resid 279 and (name N or name CA or name C or nam \ e O or name CB or name OG1 or name CG2)) or resid 280 through 283 or (resid 284 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ or name OH or name H or name HA or n \ ame HB2 or name HB3 or name HD1 or name HD2 or name HE1 or name HE2)) or resid 2 \ 85 through 387 or (resid 395 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 396 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 397 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 398 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name OE1 or name OE2)) or (resid 399 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 400 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (r \ esid 401 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name OE2)) or (resid 402 and (name N or name CA or name C or \ name O or name CB )) or (resid 403 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2 or name CD1)) or (resid 404 and (name N or nam \ e CA or name C or name O or name CB )) or (resid 405 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 406 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2)) or resid 501)) selection = (chain 'D' and (resid 2 through 44 or resid 46 through 257 or (resid 258 and (na \ me N or name CA or name C or name O or name CB or name CG or name OD1 or name ND \ 2)) or resid 259 through 270 or (resid 271 and (name N or name CA or name C or n \ ame O or name CB or name CG or name CD or name HA )) or (resid 272 and (name N o \ r name CA or name C or name O or name HA2 or name HA3)) or resid 273 through 283 \ or (resid 284 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH or name H \ or name HA or name HB2 or name HB3 or name HD1 or name HD2 or name HE1 or name H \ E2)) or resid 285 through 387 or (resid 395 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 396 and (name \ N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (resid \ 397 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name OD2)) or (resid 398 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2)) or (resid 399 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or ( \ resid 400 and (name N or name CA or name C or name O or name CB or name CG1 or n \ ame CG2)) or (resid 401 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name OE1 or name OE2)) or (resid 402 and (name N or name \ CA or name C or name O or name CB )) or (resid 403 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 404 and \ (name N or name CA or name C or name O or name CB )) or (resid 405 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) o \ r (resid 406 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or resid 501)) selection = (chain 'E' and (resid 2 through 44 or resid 46 through 208 or resid 218 through \ 257 or (resid 258 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or resid 259 through 263 or (resid 264 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or na \ me CZ or name NH1 or name NH2)) or resid 265 through 272 or (resid 273 and (name \ N or name CA or name C or name O or name CB )) or resid 274 or (resid 275 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name C \ E or name NZ )) or resid 276 or (resid 277 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 278 and (name N or name CA or name C or \ name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2)) \ or (resid 279 and (name N or name CA or name C or name O or name CB or name OG1 \ or name CG2)) or resid 280 through 387 or (resid 395 and (name N or name CA or n \ ame C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 396 a \ nd (name N or name CA or name C or name O or name CB or name CG1 or name CG2)) o \ r (resid 397 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name OD2)) or (resid 398 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 399 and (n \ ame N or name CA or name C or name O or name CB or name CG or name CD1 or name C \ D2)) or (resid 400 and (name N or name CA or name C or name O or name CB or name \ CG1 or name CG2)) or (resid 401 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name OE1 or name OE2)) or (resid 402 and (name N \ or name CA or name C or name O or name CB )) or (resid 403 and (name N or name \ CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resi \ d 404 and (name N or name CA or name C or name O or name CB )) or (resid 405 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or nam \ e ND2)) or (resid 406 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2)) or resid 501)) selection = (chain 'F' and (resid 2 through 44 or resid 46 through 208 or resid 218 through \ 257 or (resid 258 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or resid 259 through 270 or (resid 271 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name HA )) or \ (resid 272 and (name N or name CA or name C or name O or name HA2 or name HA3)) \ or resid 273 through 283 or (resid 284 and (name N or name CA or name C or name \ O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name \ CZ or name OH or name H or name HA or name HB2 or name HB3 or name HD1 or name \ HD2 or name HE1 or name HE2)) or resid 285 through 387 or (resid 395 and (name N \ or name CA or name C or name O or name CB or name CG1 or name CG2 or name CD1)) \ or (resid 396 and (name N or name CA or name C or name O or name CB or name CG1 \ or name CG2)) or (resid 397 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name OD2)) or (resid 398 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or ( \ resid 399 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD1 or name CD2)) or (resid 400 and (name N or name CA or name C or name O or \ name CB or name CG1 or name CG2)) or (resid 401 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid \ 402 and (name N or name CA or name C or name O or name CB )) or (resid 403 and \ (name N or name CA or name C or name O or name CB or name CG1 or name CG2 or nam \ e CD1)) or (resid 404 and (name N or name CA or name C or name O or name CB )) o \ r (resid 405 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name ND2)) or (resid 406 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or resid 501)) selection = (chain 'G' and (resid 2 through 44 or resid 46 through 208 or resid 218 through \ 257 or (resid 258 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or resid 259 through 263 or (resid 264 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or na \ me CZ or name NH1 or name NH2)) or resid 265 through 271 or (resid 272 and (name \ N or name CA or name C or name O or name HA2 or name HA3)) or (resid 273 and (n \ ame N or name CA or name C or name O or name CB )) or resid 274 or (resid 275 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD or nam \ e CE or name NZ )) or resid 276 or (resid 277 and (name N or name CA or name C o \ r name O or name CB or name OG )) or (resid 278 and (name N or name CA or name C \ or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 \ )) or (resid 279 and (name N or name CA or name C or name O or name CB or name O \ G1 or name CG2)) or resid 280 through 283 or (resid 284 and (name N or name CA o \ r name C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or \ name CE2 or name CZ or name OH or name H or name HA or name HB2 or name HB3 or n \ ame HD1 or name HD2 or name HE1 or name HE2)) or resid 285 through 387 or (resid \ 395 and (name N or name CA or name C or name O or name CB or name CG1 or name C \ G2 or name CD1)) or (resid 396 and (name N or name CA or name C or name O or nam \ e CB or name CG1 or name CG2)) or (resid 397 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name OD2)) or (resid 398 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name OE2)) or (resid 399 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2)) or (resid 400 and (name N or name CA or nam \ e C or name O or name CB or name CG1 or name CG2)) or (resid 401 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name OE1 or name \ OE2)) or (resid 402 and (name N or name CA or name C or name O or name CB )) or \ (resid 403 and (name N or name CA or name C or name O or name CB or name CG1 or \ name CG2 or name CD1)) or (resid 404 and (name N or name CA or name C or name O \ or name CB )) or (resid 405 and (name N or name CA or name C or name O or name \ CB or name CG or name OD1 or name ND2)) or (resid 406 and (name N or name CA or \ name C or name O or name CB or name CG or name CD1 or name CD2)) or resid 501)) selection = (chain 'H' and (resid 2 through 44 or resid 46 through 208 or (resid 218 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2 or name HA or name HB2 or name HB3 or name HD2 or name \ HE1)) or resid 219 through 257 or (resid 258 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or resid 259 through 27 \ 0 or (resid 271 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name HA )) or (resid 272 and (name N or name CA or name C or name \ O or name HA2 or name HA3)) or resid 273 through 283 or (resid 284 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ or name OH or name H or name HA or name HB2 or n \ ame HB3 or name HD1 or name HD2 or name HE1 or name HE2)) or resid 285 through 3 \ 87 or (resid 395 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2 or name CD1)) or (resid 396 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2)) or (resid 397 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 39 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name OE2)) or (resid 399 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 400 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 401 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 402 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 403 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2 or name CD1)) or (resid 404 and (name N or name CA or name \ C or name O or name CB )) or (resid 405 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 406 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ resid 501)) selection = (chain 'I' and (resid 2 through 44 or resid 46 through 208 or resid 218 through \ 257 or (resid 258 and (name N or name CA or name C or name O or name CB or name \ CG or name OD1 or name ND2)) or resid 259 through 263 or (resid 264 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or na \ me CZ or name NH1 or name NH2)) or resid 265 through 270 or (resid 271 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name HA )) \ or (resid 272 and (name N or name CA or name C or name O or name HA2 or name HA \ 3)) or (resid 273 and (name N or name CA or name C or name O or name CB )) or re \ sid 274 or (resid 275 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name CE or name NZ )) or resid 276 or (resid 277 and (name \ N or name CA or name C or name O or name CB or name OG )) or (resid 278 and (nam \ e N or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 \ or name CE1 or name NE2)) or (resid 279 and (name N or name CA or name C or nam \ e O or name CB or name OG1 or name CG2)) or resid 280 through 283 or (resid 284 \ and (name N or name CA or name C or name O or name CB or name CG or name CD1 or \ name CD2 or name CE1 or name CE2 or name CZ or name OH or name H or name HA or n \ ame HB2 or name HB3 or name HD1 or name HD2 or name HE1 or name HE2)) or resid 2 \ 85 through 387 or (resid 395 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2 or name CD1)) or (resid 396 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2)) or (resid 397 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name OD2)) \ or (resid 398 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name OE1 or name OE2)) or (resid 399 and (name N or name CA or name \ C or name O or name CB or name CG or name CD1 or name CD2)) or (resid 400 and ( \ name N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (r \ esid 401 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name OE2)) or (resid 402 and (name N or name CA or name C or \ name O or name CB )) or (resid 403 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2 or name CD1)) or (resid 404 and (name N or nam \ e CA or name C or name O or name CB )) or (resid 405 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 406 an \ d (name N or name CA or name C or name O or name CB or name CG or name CD1 or na \ me CD2)) or resid 501)) selection = (chain 'J' and (resid 2 through 44 or resid 46 through 208 or (resid 218 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2 or name HA or name HB2 or name HB3 or name HD2 or name \ HE1)) or resid 219 through 270 or (resid 271 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name HA )) or (resid 272 and (name \ N or name CA or name C or name O or name HA2 or name HA3)) or resid 273 through \ 283 or (resid 284 and (name N or name CA or name C or name O or name CB or name \ CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH or name \ H or name HA or name HB2 or name HB3 or name HD1 or name HD2 or name HE1 or nam \ e HE2)) or resid 285 through 387 or (resid 395 and (name N or name CA or name C \ or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 396 and (na \ me N or name CA or name C or name O or name CB or name CG1 or name CG2)) or (res \ id 397 and (name N or name CA or name C or name O or name CB or name CG or name \ OD1 or name OD2)) or (resid 398 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2)) or (resid 399 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) o \ r (resid 400 and (name N or name CA or name C or name O or name CB or name CG1 o \ r name CG2)) or (resid 401 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name OE2)) or (resid 402 and (name N or na \ me CA or name C or name O or name CB )) or (resid 403 and (name N or name CA or \ name C or name O or name CB or name CG1 or name CG2 or name CD1)) or (resid 404 \ and (name N or name CA or name C or name O or name CB )) or (resid 405 and (name \ N or name CA or name C or name O or name CB or name CG or name OD1 or name ND2) \ ) or (resid 406 and (name N or name CA or name C or name O or name CB or name CG \ or name CD1 or name CD2)) or resid 501)) selection = (chain 'K' and (resid 2 through 44 or resid 46 through 208 or (resid 218 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2 or name HA or name HB2 or name HB3 or name HD2 or name \ HE1)) or resid 219 through 257 or (resid 258 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or resid 259 through 26 \ 3 or (resid 264 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name NE or name CZ or name NH1 or name NH2)) or resid 265 through \ 270 or (resid 271 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name HA )) or (resid 272 and (name N or name CA or name C or n \ ame O or name HA2 or name HA3)) or (resid 273 and (name N or name CA or name C o \ r name O or name CB )) or resid 274 or (resid 275 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name CE or name NZ )) or resid \ 276 or (resid 277 and (name N or name CA or name C or name O or name CB or name \ OG )) or (resid 278 and (name N or name CA or name C or name O or name CB or nam \ e CG or name ND1 or name CD2 or name CE1 or name NE2)) or (resid 279 and (name N \ or name CA or name C or name O or name CB or name OG1 or name CG2)) or resid 28 \ 0 through 283 or (resid 284 and (name N or name CA or name C or name O or name C \ B or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name \ OH or name H or name HA or name HB2 or name HB3 or name HD1 or name HD2 or name \ HE1 or name HE2)) or resid 285 through 387 or resid 395 through 406 or resid 501 \ )) selection = (chain 'L' and (resid 2 through 44 or resid 46 through 208 or (resid 218 and (na \ me N or name CA or name C or name O or name CB or name CG or name ND1 or name CD \ 2 or name CE1 or name NE2 or name HA or name HB2 or name HB3 or name HD2 or name \ HE1)) or resid 219 through 257 or (resid 258 and (name N or name CA or name C o \ r name O or name CB or name CG or name OD1 or name ND2)) or resid 259 through 27 \ 0 or (resid 271 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name HA )) or (resid 272 and (name N or name CA or name C or name \ O or name HA2 or name HA3)) or resid 273 through 283 or (resid 284 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ or name OH or name H or name HA or name HB2 or n \ ame HB3 or name HD1 or name HD2 or name HE1 or name HE2)) or resid 285 through 3 \ 87 or (resid 395 and (name N or name CA or name C or name O or name CB or name C \ G1 or name CG2 or name CD1)) or (resid 396 and (name N or name CA or name C or n \ ame O or name CB or name CG1 or name CG2)) or (resid 397 and (name N or name CA \ or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 39 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name OE2)) or (resid 399 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2)) or (resid 400 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 401 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 402 and (name N or name CA or name C or name O or n \ ame CB )) or (resid 403 and (name N or name CA or name C or name O or name CB or \ name CG1 or name CG2 or name CD1)) or (resid 404 and (name N or name CA or name \ C or name O or name CB )) or (resid 405 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2)) or (resid 406 and (name N or \ name CA or name C or name O or name CB or name CG or name CD1 or name CD2)) or \ resid 501)) } ncs_group { reference = (chain 'M' and (resid 10 through 29 or resid 46 through 67 or resid 91 through 1 \ 13 or (resid 114 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name OE2)) or (resid 115 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name OD2 or name HA or name \ HB2 or name HB3)) or resid 116 through 227 or resid 238 through 272 or (resid 2 \ 73 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 274 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 275 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name CE or name NZ )) or resid 276 through 289 or ( \ resid 290 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or resid 291 through 328 o \ r resid 336 through 353 or (resid 354 and (name N or name CA or name C or name O \ )) or (resid 355 and (name N or name CA or name C or name O or name CB or name \ SG )) or resid 375 through 416 or (resid 417 and (name N or name CA or name C or \ name O or name CB or name CG1 or name CG2)) or (resid 418 and (name N or name C \ A or name C or name O or name CB or name CG or name OD1 or name OD2)) or (resid \ 419 and (name N or name CA or name C or name O or name CB or name CG or name CD1 \ or name CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 420 thro \ ugh 421 and (name N or name CA or name C or name O or name CB or name CG or name \ CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (resid 422 and (name N \ or name CA or name C or name O )) or (resid 423 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name CE or name NZ )) or (resid \ 424 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name OE1 or name OE2)) or (resid 425 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name CE or name NZ )) or (resid 426 and ( \ name N or name CA or name C or name O )) or (resid 427 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or \ (resid 428 and (name N or name CA or name C or name O or name CB or name CG or n \ ame CD or name OE1 or name OE2 or name HA or name HB2 or name HB3 or name HG2 or \ name HG3)) or resid 429 through 463 or (resid 464 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 \ or name NH2)) or (resid 465 and (name N or name CA or name C or name O )) or (r \ esid 466 and (name N or name CA or name C or name O or name CB or name CG or nam \ e CD or name OE1 or name NE2)) or (resid 467 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 468 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name NE or name CZ or name NH1 or name NH2)) or (resid 469 and (name N or name C \ A or name C or name O or name CB or name OG )) or (resid 470 and (name N or name \ CA or name C or name O or name CB or name CG or name CD1 or name CD2 or name CE \ 1 or name CE2 or name CZ or name OH )) or resid 471 through 537 or (resid 538 an \ d (name N or name CA or name C or name O or name CB or name OG1 or name CG2)) or \ (resid 539 and (name N or name CA or name C or name O or name CB or name CG or \ name OD1 or name ND2)) or (resid 540 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 541 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name NE \ or name CZ or name NH1 or name NH2)) or (resid 542 and (name N or name CA or nam \ e C or name O or name CB or name CG or name OD1 or name OD2 or name HA or name H \ B2 or name HB3)) or resid 543 through 553 or (resid 554 and (name N or name CA o \ r name C or name O or name CB or name CG or name OD1 or name ND2)) or resid 555 \ through 584)) selection = (chain 'N' and (resid 10 through 29 or resid 46 through 67 or resid 91 through 1 \ 13 or (resid 114 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name OE2)) or (resid 115 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name OD2 or name HA or name \ HB2 or name HB3)) or resid 116 through 227 or resid 238 through 272 or (resid 2 \ 73 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 274 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 275 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name CE or name NZ )) or resid 276 through 289 or ( \ resid 290 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or resid 291 through 328 o \ r resid 336 through 355 or resid 375 through 416 or (resid 417 and (name N or na \ me CA or name C or name O or name CB or name CG1 or name CG2)) or (resid 418 and \ (name N or name CA or name C or name O or name CB or name CG or name OD1 or nam \ e OD2)) or (resid 419 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH )) \ or (resid 420 through 421 and (name N or name CA or name C or name O or name CB \ or name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ )) or (res \ id 422 and (name N or name CA or name C or name O )) or (resid 423 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name CE or nam \ e NZ )) or (resid 424 and (name N or name CA or name C or name O or name CB or n \ ame CG or name CD or name OE1 or name OE2)) or (resid 425 and (name N or name CA \ or name C or name O or name CB or name CG or name CD or name CE or name NZ )) o \ r (resid 426 and (name N or name CA or name C or name O )) or (resid 427 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 428 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2 or name HA or name HB2 or name \ HB3 or name HG2 or name HG3)) or resid 429 through 463 or (resid 464 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name NE or n \ ame CZ or name NH1 or name NH2)) or (resid 465 and (name N or name CA or name C \ or name O )) or (resid 466 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name OE1 or name NE2)) or (resid 467 and (name N or na \ me CA or name C or name O or name CB or name CG or name CD or name OE1 or name O \ E2)) or (resid 468 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 469 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 470 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD1 or n \ ame CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 471 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name HA )) \ or resid 472 through 484 or resid 498 through 537 or (resid 538 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2)) or (resid 539 a \ nd (name N or name CA or name C or name O or name CB or name CG or name OD1 or n \ ame ND2)) or (resid 540 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name OE1 or name OE2)) or (resid 541 and (name N or name \ CA or name C or name O or name CB or name CG or name CD or name NE or name CZ or \ name NH1 or name NH2)) or (resid 542 and (name N or name CA or name C or name O \ or name CB or name CG or name OD1 or name OD2 or name HA or name HB2 or name HB \ 3)) or resid 543 through 553 or (resid 554 and (name N or name CA or name C or n \ ame O or name CB or name CG or name OD1 or name ND2)) or resid 555 through 584)) \ selection = (chain 'O' and (resid 10 through 29 or resid 46 through 67 or resid 91 through 1 \ 13 or (resid 114 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name OE2)) or (resid 115 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name OD2 or name HA or name \ HB2 or name HB3)) or resid 116 through 227 or resid 238 through 272 or (resid 2 \ 73 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 274 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 275 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name CE or name NZ )) or resid 276 through 289 or ( \ resid 290 and (name N or name CA or name C or name O or name CB or name CG or na \ me CD or name NE or name CZ or name NH1 or name NH2)) or resid 291 through 313 o \ r (resid 314 and (name N or name CA or name C or name O or name CB or name SG or \ name H or name HA or name HB2 or name HB3)) or resid 315 through 328 or resid 3 \ 36 through 353 or (resid 354 and (name N or name CA or name C or name O )) or (r \ esid 355 and (name N or name CA or name C or name O or name CB or name SG )) or \ resid 375 through 416 or (resid 417 and (name N or name CA or name C or name O o \ r name CB or name CG1 or name CG2)) or (resid 418 and (name N or name CA or name \ C or name O or name CB or name CG or name OD1 or name OD2)) or (resid 419 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2 or name CE1 or name CE2 or name CZ or name OH )) or (resid 420 through 421 a \ nd (name N or name CA or name C or name O or name CB or name CG or name CD1 or n \ ame CD2 or name CE1 or name CE2 or name CZ )) or (resid 422 and (name N or name \ CA or name C or name O )) or (resid 423 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name CE or name NZ )) or (resid 424 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2)) or (resid 425 and (name N or name CA or name C or name O or nam \ e CB or name CG or name CD or name CE or name NZ )) or (resid 426 and (name N or \ name CA or name C or name O )) or (resid 427 and (name N or name CA or name C o \ r name O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 42 \ 8 and (name N or name CA or name C or name O or name CB or name CG or name CD or \ name OE1 or name OE2 or name HA or name HB2 or name HB3 or name HG2 or name HG3 \ )) or resid 429 through 463 or (resid 464 and (name N or name CA or name C or na \ me O or name CB or name CG or name CD or name NE or name CZ or name NH1 or name \ NH2)) or (resid 465 and (name N or name CA or name C or name O )) or (resid 466 \ and (name N or name CA or name C or name O or name CB or name CG or name CD or n \ ame OE1 or name NE2)) or (resid 467 and (name N or name CA or name C or name O o \ r name CB or name CG or name CD or name OE1 or name OE2)) or (resid 468 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name NE o \ r name CZ or name NH1 or name NH2)) or (resid 469 and (name N or name CA or name \ C or name O or name CB or name OG )) or (resid 470 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ or name OH )) or (resid 471 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name HA )) or resid 472 through 484 o \ r resid 498 through 537 or (resid 538 and (name N or name CA or name C or name O \ or name CB or name OG1 or name CG2)) or (resid 539 and (name N or name CA or na \ me C or name O or name CB or name CG or name OD1 or name ND2)) or (resid 540 and \ (name N or name CA or name C or name O or name CB or name CG or name CD or name \ OE1 or name OE2)) or (resid 541 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or \ (resid 542 and (name N or name CA or name C or name O or name CB or name CG or n \ ame OD1 or name OD2 or name HA or name HB2 or name HB3)) or resid 543 through 55 \ 3 or (resid 554 and (name N or name CA or name C or name O or name CB or name CG \ or name OD1 or name ND2)) or resid 555 through 584)) selection = (chain 'P' and (resid 10 through 29 or resid 46 through 67 or resid 91 through 1 \ 13 or (resid 114 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name OE2)) or (resid 115 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name OD2 or name HA or name \ HB2 or name HB3)) or resid 116 through 227 or resid 238 through 272 or (resid 2 \ 73 and (name N or name CA or name C or name O or name CB or name OG )) or (resid \ 274 and (name N or name CA or name C or name O or name CB or name CG or name OD \ 1 or name OD2)) or (resid 275 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name CE or name NZ )) or resid 276 through 313 or ( \ resid 314 and (name N or name CA or name C or name O or name CB or name SG or na \ me H or name HA or name HB2 or name HB3)) or resid 315 through 353 or (resid 354 \ and (name N or name CA or name C or name O )) or (resid 355 and (name N or name \ CA or name C or name O or name CB or name SG )) or resid 375 through 416 or (re \ sid 417 and (name N or name CA or name C or name O or name CB or name CG1 or nam \ e CG2)) or (resid 418 and (name N or name CA or name C or name O or name CB or n \ ame CG or name OD1 or name OD2)) or (resid 419 and (name N or name CA or name C \ or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 \ or name CZ or name OH )) or (resid 420 through 421 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name \ CE2 or name CZ )) or (resid 422 and (name N or name CA or name C or name O )) or \ (resid 423 and (name N or name CA or name C or name O or name CB or name CG or \ name CD or name CE or name NZ )) or (resid 424 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid 4 \ 25 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name CE or name NZ )) or (resid 426 and (name N or name CA or name C or name O \ )) or (resid 427 and (name N or name CA or name C or name O or name CB or name \ CG or name CD or name OE1 or name NE2)) or (resid 428 and (name N or name CA or \ name C or name O or name CB or name CG or name CD or name OE1 or name OE2 or nam \ e HA or name HB2 or name HB3 or name HG2 or name HG3)) or resid 429 through 463 \ or (resid 464 and (name N or name CA or name C or name O or name CB or name CG o \ r name CD or name NE or name CZ or name NH1 or name NH2)) or (resid 465 and (nam \ e N or name CA or name C or name O )) or (resid 466 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name OE1 or name NE2)) or (re \ sid 467 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name OE1 or name OE2)) or (resid 468 and (name N or name CA or name C or \ name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or nam \ e NH2)) or (resid 469 and (name N or name CA or name C or name O or name CB or n \ ame OG )) or (resid 470 and (name N or name CA or name C or name O or name CB or \ name CG or name CD1 or name CD2 or name CE1 or name CE2 or name CZ or name OH ) \ ) or (resid 471 and (name N or name CA or name C or name O or name CB or name CG \ or name CD or name HA )) or resid 472 through 484 or resid 498 through 537 or ( \ resid 538 and (name N or name CA or name C or name O or name CB or name OG1 or n \ ame CG2)) or (resid 539 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or (resid 540 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name OE2)) or (resid \ 541 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name NE or name CZ or name NH1 or name NH2)) or (resid 542 and (name N or na \ me CA or name C or name O or name CB or name CG or name OD1 or name OD2 or name \ HA or name HB2 or name HB3)) or resid 543 through 553 or (resid 554 and (name N \ or name CA or name C or name O or name CB or name CG or name OD1 or name ND2)) o \ r resid 555 through 584)) selection = (chain 'Q' and (resid 10 through 29 or resid 46 through 67 or resid 91 through 1 \ 13 or (resid 114 and (name N or name CA or name C or name O or name CB or name C \ G or name CD or name OE1 or name OE2)) or (resid 115 and (name N or name CA or n \ ame C or name O or name CB or name CG or name OD1 or name OD2 or name HA or name \ HB2 or name HB3)) or resid 116 through 227 or resid 238 through 289 or (resid 2 \ 90 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name NE or name CZ or name NH1 or name NH2)) or resid 291 through 313 or (resi \ d 314 and (name N or name CA or name C or name O or name CB or name SG or name H \ or name HA or name HB2 or name HB3)) or resid 315 through 328 or resid 336 thro \ ugh 353 or (resid 354 and (name N or name CA or name C or name O )) or (resid 35 \ 5 and (name N or name CA or name C or name O or name CB or name SG )) or resid 3 \ 75 through 470 or (resid 471 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name HA )) or resid 472 through 484 or resid 498 thr \ ough 553 or (resid 554 and (name N or name CA or name C or name O or name CB or \ name CG or name OD1 or name ND2)) or resid 555 through 584)) selection = (chain 'R' and (resid 10 through 227 or resid 238 through 272 or (resid 273 and \ (name N or name CA or name C or name O or name CB or name OG )) or (resid 274 an \ d (name N or name CA or name C or name O or name CB or name CG or name OD1 or na \ me OD2)) or (resid 275 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name CE or name NZ )) or resid 276 through 289 or (resid 2 \ 90 and (name N or name CA or name C or name O or name CB or name CG or name CD o \ r name NE or name CZ or name NH1 or name NH2)) or resid 291 through 313 or (resi \ d 314 and (name N or name CA or name C or name O or name CB or name SG or name H \ or name HA or name HB2 or name HB3)) or resid 315 through 328 or resid 336 thro \ ugh 353 or (resid 354 and (name N or name CA or name C or name O )) or (resid 35 \ 5 and (name N or name CA or name C or name O or name CB or name SG )) or resid 3 \ 75 through 416 or (resid 417 and (name N or name CA or name C or name O or name \ CB or name CG1 or name CG2)) or (resid 418 and (name N or name CA or name C or n \ ame O or name CB or name CG or name OD1 or name OD2)) or (resid 419 and (name N \ or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 or \ name CE1 or name CE2 or name CZ or name OH )) or (resid 420 through 421 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD1 or name CD2 \ or name CE1 or name CE2 or name CZ )) or (resid 422 and (name N or name CA or n \ ame C or name O )) or (resid 423 and (name N or name CA or name C or name O or n \ ame CB or name CG or name CD or name CE or name NZ )) or (resid 424 and (name N \ or name CA or name C or name O or name CB or name CG or name CD or name OE1 or n \ ame OE2)) or (resid 425 and (name N or name CA or name C or name O or name CB or \ name CG or name CD or name CE or name NZ )) or (resid 426 and (name N or name C \ A or name C or name O )) or (resid 427 and (name N or name CA or name C or name \ O or name CB or name CG or name CD or name OE1 or name NE2)) or (resid 428 and ( \ name N or name CA or name C or name O or name CB or name CG or name CD or name O \ E1 or name OE2 or name HA or name HB2 or name HB3 or name HG2 or name HG3)) or r \ esid 429 through 463 or (resid 464 and (name N or name CA or name C or name O or \ name CB or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) o \ r (resid 465 and (name N or name CA or name C or name O )) or (resid 466 and (na \ me N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name NE2)) or (resid 467 and (name N or name CA or name C or name O or name \ CB or name CG or name CD or name OE1 or name OE2)) or (resid 468 and (name N or \ name CA or name C or name O or name CB or name CG or name CD or name NE or name \ CZ or name NH1 or name NH2)) or (resid 469 and (name N or name CA or name C or n \ ame O or name CB or name OG )) or (resid 470 and (name N or name CA or name C or \ name O or name CB or name CG or name CD1 or name CD2 or name CE1 or name CE2 or \ name CZ or name OH )) or (resid 471 and (name N or name CA or name C or name O \ or name CB or name CG or name CD or name HA )) or resid 472 through 484 or resid \ 498 through 537 or (resid 538 and (name N or name CA or name C or name O or nam \ e CB or name OG1 or name CG2)) or (resid 539 and (name N or name CA or name C or \ name O or name CB or name CG or name OD1 or name ND2)) or (resid 540 and (name \ N or name CA or name C or name O or name CB or name CG or name CD or name OE1 or \ name OE2)) or (resid 541 and (name N or name CA or name C or name O or name CB \ or name CG or name CD or name NE or name CZ or name NH1 or name NH2)) or (resid \ 542 and (name N or name CA or name C or name O or name CB or name CG or name OD1 \ or name OD2 or name HA or name HB2 or name HB3)) or resid 543 through 584)) } 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=0.50 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: 1.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 1.380 Extract box with map and model: 12.150 Check model and map are aligned: 1.410 Set scattering table: 0.940 Process input model: 329.790 Find NCS groups from input model: 5.890 Set up NCS constraints: 0.350 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: 0.010 Load rotamer database and sin/cos tables:12.680 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 365.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8033 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.128 67020 Z= 0.362 Angle : 0.723 15.188 90670 Z= 0.412 Chirality : 0.051 1.717 9870 Planarity : 0.005 0.077 11625 Dihedral : 15.668 177.775 25063 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 3.89 Ramachandran Plot: Outliers : 0.01 % Allowed : 7.42 % Favored : 92.57 % Rotamer: Outliers : 0.03 % Allowed : 3.75 % Favored : 96.22 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.94 (0.07), residues: 8059 helix: -3.61 (0.06), residues: 3080 sheet: -1.14 (0.16), residues: 957 loop : -3.60 (0.07), residues: 4022 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP N 602 HIS 0.009 0.001 HIS F 313 PHE 0.020 0.001 PHE L 188 TYR 0.023 0.001 TYR E 386 ARG 0.008 0.000 ARG C 194 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 860 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 860 time to evaluate : 7.767 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 100 ARG cc_start: 0.8233 (mmt90) cc_final: 0.7912 (mtt180) REVERT: A 319 LEU cc_start: 0.8688 (mm) cc_final: 0.8447 (mt) REVERT: A 406 LEU cc_start: 0.6211 (mp) cc_final: 0.5981 (mp) REVERT: E 317 ILE cc_start: 0.8357 (mt) cc_final: 0.8073 (mm) REVERT: E 337 LYS cc_start: 0.7360 (tppp) cc_final: 0.7101 (mptt) REVERT: F 268 LEU cc_start: 0.8355 (tt) cc_final: 0.8093 (tt) REVERT: I 79 LEU cc_start: 0.7707 (mt) cc_final: 0.7419 (mt) REVERT: J 337 LYS cc_start: 0.7698 (ttpp) cc_final: 0.7424 (mptp) REVERT: L 185 PHE cc_start: 0.7805 (m-10) cc_final: 0.7583 (m-80) REVERT: P 503 GLU cc_start: 0.7269 (pp20) cc_final: 0.6999 (pp20) REVERT: Q 1 MET cc_start: 0.5546 (mmt) cc_final: 0.5234 (mmt) REVERT: Q 71 VAL cc_start: 0.7540 (p) cc_final: 0.7220 (m) outliers start: 0 outliers final: 1 residues processed: 860 average time/residue: 3.3696 time to fit residues: 3660.1633 Evaluate side-chains 462 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 461 time to evaluate : 7.717 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 136 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 682 optimal weight: 8.9990 chunk 612 optimal weight: 7.9990 chunk 339 optimal weight: 0.9980 chunk 209 optimal weight: 3.9990 chunk 413 optimal weight: 1.9990 chunk 327 optimal weight: 0.8980 chunk 633 optimal weight: 4.9990 chunk 245 optimal weight: 3.9990 chunk 385 optimal weight: 0.0040 chunk 471 optimal weight: 0.6980 chunk 733 optimal weight: 20.0000 overall best weight: 0.9194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 77 ASN A 200 ASN A 405 ASN B 159 GLN B 200 ASN C 77 ASN C 183 GLN C 258 ASN C 315 ASN C 324 ASN C 405 ASN D 278 HIS F 81 ASN F 156 GLN F 241 ASN G 199 GLN G 360 ASN G 394 ASN H 135 GLN I 241 ASN I 360 ASN I 364 ASN I 378 ASN J 24 GLN J 77 ASN J 168 ASN J 378 ASN K 5 GLN K 24 GLN K 254 ASN L 24 GLN L 72 GLN L 78 ASN L 183 GLN L 195 GLN ** L 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 365 GLN L 394 ASN M 26 ASN M 185 ASN M 362 ASN M 556 GLN N 107 ASN N 585 ASN O 32 GLN O 221 ASN O 604 ASN P 134 ASN Q 221 ASN Q 283 ASN Q 373 ASN R 107 ASN R 221 ASN R 554 ASN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.1410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 67020 Z= 0.167 Angle : 0.569 15.564 90670 Z= 0.305 Chirality : 0.046 1.684 9870 Planarity : 0.004 0.060 11625 Dihedral : 9.969 177.905 9574 Min Nonbonded Distance : 1.917 Molprobity Statistics. All-atom Clashscore : 3.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.58 % Favored : 94.42 % Rotamer: Outliers : 0.91 % Allowed : 10.17 % Favored : 88.93 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.80 (0.08), residues: 8059 helix: -2.55 (0.08), residues: 3118 sheet: -0.57 (0.16), residues: 979 loop : -3.06 (0.08), residues: 3962 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP N 602 HIS 0.006 0.001 HIS C 278 PHE 0.021 0.001 PHE M 101 TYR 0.014 0.001 TYR L 284 ARG 0.007 0.000 ARG M 171 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 557 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 496 time to evaluate : 8.072 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 100 ARG cc_start: 0.8155 (mmt90) cc_final: 0.7820 (mtt180) REVERT: E 317 ILE cc_start: 0.8478 (mt) cc_final: 0.8163 (mm) REVERT: E 337 LYS cc_start: 0.7549 (tppp) cc_final: 0.7139 (mptt) REVERT: F 268 LEU cc_start: 0.8371 (tt) cc_final: 0.8128 (tt) REVERT: G 88 GLU cc_start: 0.6740 (OUTLIER) cc_final: 0.6292 (mp0) REVERT: H 99 ARG cc_start: 0.8457 (OUTLIER) cc_final: 0.7097 (ptp90) REVERT: H 287 MET cc_start: 0.7692 (mmt) cc_final: 0.7230 (mmt) REVERT: I 5 GLN cc_start: 0.7292 (OUTLIER) cc_final: 0.6517 (tm-30) REVERT: J 337 LYS cc_start: 0.7757 (ttpp) cc_final: 0.7529 (mptp) REVERT: K 110 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.7955 (mtpt) REVERT: K 289 ARG cc_start: 0.8089 (OUTLIER) cc_final: 0.7720 (mtp180) REVERT: L 185 PHE cc_start: 0.7859 (m-10) cc_final: 0.7597 (m-80) REVERT: N 21 GLU cc_start: 0.6724 (mm-30) cc_final: 0.6336 (mm-30) REVERT: N 411 LYS cc_start: 0.8664 (OUTLIER) cc_final: 0.8049 (tmmt) REVERT: P 297 ASN cc_start: 0.7140 (OUTLIER) cc_final: 0.6371 (p0) REVERT: P 386 GLU cc_start: 0.7343 (OUTLIER) cc_final: 0.6292 (mt-10) REVERT: P 503 GLU cc_start: 0.7426 (pp20) cc_final: 0.7175 (pp20) REVERT: R 421 PHE cc_start: 0.5798 (OUTLIER) cc_final: 0.3881 (m-80) outliers start: 61 outliers final: 19 residues processed: 534 average time/residue: 3.1479 time to fit residues: 2196.5079 Evaluate side-chains 447 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 419 time to evaluate : 7.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain B residue 47 ASP Chi-restraints excluded: chain C residue 139 ASP Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain G residue 74 ASP Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 394 ASN Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain I residue 5 GLN Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 289 ARG Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 348 THR Chi-restraints excluded: chain M residue 502 LYS Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 140 ASP Chi-restraints excluded: chain P residue 289 ASN Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 386 GLU Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 577 ASN Chi-restraints excluded: chain R residue 421 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 407 optimal weight: 6.9990 chunk 227 optimal weight: 3.9990 chunk 610 optimal weight: 3.9990 chunk 499 optimal weight: 0.9990 chunk 202 optimal weight: 6.9990 chunk 735 optimal weight: 0.9990 chunk 794 optimal weight: 9.9990 chunk 654 optimal weight: 3.9990 chunk 728 optimal weight: 10.0000 chunk 250 optimal weight: 3.9990 chunk 589 optimal weight: 3.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 24 GLN D 55 ASN F 156 GLN G 78 ASN I 5 GLN J 77 ASN K 81 ASN N 373 ASN P 26 ASN R 493 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8130 moved from start: 0.1951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 67020 Z= 0.257 Angle : 0.597 15.342 90670 Z= 0.318 Chirality : 0.048 1.693 9870 Planarity : 0.005 0.061 11625 Dihedral : 10.013 173.029 9572 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 3.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.39 % Favored : 93.61 % Rotamer: Outliers : 1.34 % Allowed : 11.29 % Favored : 87.38 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.28 (0.08), residues: 8059 helix: -2.06 (0.08), residues: 3201 sheet: -0.23 (0.16), residues: 969 loop : -2.83 (0.08), residues: 3889 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP N 602 HIS 0.010 0.001 HIS F 313 PHE 0.020 0.002 PHE E 130 TYR 0.019 0.001 TYR E 386 ARG 0.012 0.000 ARG R 333 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 547 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 456 time to evaluate : 7.067 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 337 LYS cc_start: 0.7859 (tppp) cc_final: 0.7405 (mptt) REVERT: F 268 LEU cc_start: 0.8582 (tt) cc_final: 0.8345 (tt) REVERT: H 287 MET cc_start: 0.8344 (mmt) cc_final: 0.7717 (mmt) REVERT: I 104 GLU cc_start: 0.5612 (OUTLIER) cc_final: 0.5227 (tt0) REVERT: J 337 LYS cc_start: 0.7862 (ttpp) cc_final: 0.7566 (mptp) REVERT: K 287 MET cc_start: 0.7997 (mmt) cc_final: 0.7087 (mmt) REVERT: K 289 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7701 (mtp-110) REVERT: L 185 PHE cc_start: 0.7999 (m-10) cc_final: 0.7749 (m-80) REVERT: M 328 LEU cc_start: 0.7269 (OUTLIER) cc_final: 0.7031 (tp) REVERT: M 396 LEU cc_start: 0.7994 (OUTLIER) cc_final: 0.7717 (pp) REVERT: N 274 ASP cc_start: 0.6379 (t0) cc_final: 0.6025 (m-30) REVERT: N 411 LYS cc_start: 0.8744 (OUTLIER) cc_final: 0.8038 (tmmt) REVERT: N 466 GLN cc_start: 0.7401 (mm-40) cc_final: 0.7184 (tm-30) REVERT: O 334 LEU cc_start: 0.7349 (mp) cc_final: 0.7100 (mm) REVERT: O 427 GLN cc_start: 0.8766 (OUTLIER) cc_final: 0.6175 (mp10) REVERT: P 297 ASN cc_start: 0.7143 (OUTLIER) cc_final: 0.6371 (p0) REVERT: P 386 GLU cc_start: 0.7303 (OUTLIER) cc_final: 0.6262 (mt-10) REVERT: P 503 GLU cc_start: 0.7553 (pp20) cc_final: 0.7261 (pp20) REVERT: P 528 MET cc_start: 0.8043 (mmt) cc_final: 0.7777 (tpt) REVERT: R 421 PHE cc_start: 0.5685 (OUTLIER) cc_final: 0.3768 (m-80) REVERT: R 438 MET cc_start: 0.6982 (OUTLIER) cc_final: 0.6209 (ppp) outliers start: 91 outliers final: 37 residues processed: 511 average time/residue: 3.0355 time to fit residues: 2064.7643 Evaluate side-chains 450 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 403 time to evaluate : 6.972 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain A residue 317 ILE Chi-restraints excluded: chain B residue 56 TYR Chi-restraints excluded: chain C residue 139 ASP Chi-restraints excluded: chain D residue 373 SER Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain E residue 355 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 386 TYR Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain I residue 5 GLN Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 83 GLU Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 324 ASN Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 289 ARG Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 328 LEU Chi-restraints excluded: chain M residue 348 THR Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain M residue 502 LYS Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 352 GLU Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 140 ASP Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 386 GLU Chi-restraints excluded: chain Q residue 271 ARG Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 438 MET Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 726 optimal weight: 10.0000 chunk 552 optimal weight: 0.0040 chunk 381 optimal weight: 6.9990 chunk 81 optimal weight: 3.9990 chunk 350 optimal weight: 9.9990 chunk 493 optimal weight: 8.9990 chunk 737 optimal weight: 10.0000 chunk 781 optimal weight: 40.0000 chunk 385 optimal weight: 4.9990 chunk 699 optimal weight: 0.9980 chunk 210 optimal weight: 2.9990 overall best weight: 2.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 405 ASN F 81 ASN F 156 GLN G 394 ASN I 5 GLN M 556 GLN N 107 ASN O 107 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8134 moved from start: 0.2192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 67020 Z= 0.223 Angle : 0.567 15.375 90670 Z= 0.303 Chirality : 0.047 1.688 9870 Planarity : 0.004 0.053 11625 Dihedral : 9.801 172.580 9572 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 3.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.89 % Favored : 94.11 % Rotamer: Outliers : 1.34 % Allowed : 12.35 % Favored : 86.31 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.97 (0.08), residues: 8059 helix: -1.76 (0.09), residues: 3189 sheet: -0.08 (0.16), residues: 970 loop : -2.68 (0.08), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP N 602 HIS 0.009 0.001 HIS D 313 PHE 0.018 0.001 PHE E 130 TYR 0.014 0.001 TYR J 270 ARG 0.005 0.000 ARG R 271 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 510 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 419 time to evaluate : 7.746 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 58 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.7068 (pm20) REVERT: E 337 LYS cc_start: 0.7937 (tppp) cc_final: 0.7441 (mptt) REVERT: F 268 LEU cc_start: 0.8620 (tt) cc_final: 0.8369 (tt) REVERT: G 289 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.6674 (mtp180) REVERT: H 287 MET cc_start: 0.8475 (mmt) cc_final: 0.7804 (mmt) REVERT: I 104 GLU cc_start: 0.5516 (OUTLIER) cc_final: 0.5120 (tt0) REVERT: I 289 ARG cc_start: 0.7657 (mtm-85) cc_final: 0.7420 (mtp-110) REVERT: J 337 LYS cc_start: 0.7871 (ttpp) cc_final: 0.7559 (mptp) REVERT: K 110 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8055 (mtpt) REVERT: K 287 MET cc_start: 0.8093 (mmt) cc_final: 0.7203 (mmt) REVERT: K 289 ARG cc_start: 0.8210 (OUTLIER) cc_final: 0.7687 (mtp-110) REVERT: L 185 PHE cc_start: 0.7998 (m-10) cc_final: 0.7760 (m-80) REVERT: L 361 MET cc_start: 0.7445 (OUTLIER) cc_final: 0.7181 (mmt) REVERT: M 328 LEU cc_start: 0.7057 (OUTLIER) cc_final: 0.6802 (tp) REVERT: M 396 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7700 (pp) REVERT: N 274 ASP cc_start: 0.6342 (t0) cc_final: 0.5948 (m-30) REVERT: N 411 LYS cc_start: 0.8736 (OUTLIER) cc_final: 0.8013 (tmmt) REVERT: N 466 GLN cc_start: 0.7384 (mm-40) cc_final: 0.7073 (tm-30) REVERT: O 402 LEU cc_start: 0.7912 (OUTLIER) cc_final: 0.7429 (tt) REVERT: O 427 GLN cc_start: 0.8735 (OUTLIER) cc_final: 0.6242 (mp10) REVERT: O 570 VAL cc_start: 0.8838 (OUTLIER) cc_final: 0.8620 (t) REVERT: P 297 ASN cc_start: 0.7205 (OUTLIER) cc_final: 0.6434 (p0) REVERT: P 386 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6262 (mt-10) REVERT: P 503 GLU cc_start: 0.7611 (pp20) cc_final: 0.7352 (pp20) REVERT: P 528 MET cc_start: 0.8041 (mmt) cc_final: 0.7800 (tpt) REVERT: Q 540 GLU cc_start: 0.7537 (OUTLIER) cc_final: 0.7038 (tt0) REVERT: R 421 PHE cc_start: 0.5726 (OUTLIER) cc_final: 0.3744 (m-80) REVERT: R 438 MET cc_start: 0.7027 (OUTLIER) cc_final: 0.6248 (ppp) outliers start: 91 outliers final: 45 residues processed: 483 average time/residue: 3.0294 time to fit residues: 1904.4507 Evaluate side-chains 471 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 409 time to evaluate : 7.778 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 GLU Chi-restraints excluded: chain A residue 317 ILE Chi-restraints excluded: chain B residue 56 TYR Chi-restraints excluded: chain C residue 139 ASP Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 135 GLN Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain G residue 386 TYR Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain H residue 255 ASP Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 83 GLU Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain I residue 324 ASN Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 289 ARG Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain K residue 397 ASP Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain L residue 361 MET Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 328 LEU Chi-restraints excluded: chain M residue 348 THR Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain M residue 502 LYS Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 328 LEU Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 140 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain O residue 570 VAL Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 386 GLU Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 271 ARG Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 540 GLU Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 438 MET Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 650 optimal weight: 4.9990 chunk 443 optimal weight: 3.9990 chunk 11 optimal weight: 4.9990 chunk 581 optimal weight: 5.9990 chunk 322 optimal weight: 4.9990 chunk 666 optimal weight: 9.9990 chunk 539 optimal weight: 3.9990 chunk 0 optimal weight: 5.9990 chunk 398 optimal weight: 6.9990 chunk 701 optimal weight: 0.9990 chunk 197 optimal weight: 0.3980 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 254 ASN F 129 GLN F 135 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 5 GLN J 72 GLN ** L 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 556 GLN N 107 ASN O 107 ASN O 259 GLN P 466 GLN Q 107 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.2555 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.111 67020 Z= 0.249 Angle : 0.579 15.144 90670 Z= 0.308 Chirality : 0.047 1.677 9870 Planarity : 0.004 0.079 11625 Dihedral : 9.774 177.804 9572 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 3.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.45 % Favored : 93.55 % Rotamer: Outliers : 1.70 % Allowed : 12.80 % Favored : 85.51 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.73 (0.09), residues: 8059 helix: -1.52 (0.09), residues: 3197 sheet: 0.05 (0.16), residues: 959 loop : -2.59 (0.08), residues: 3903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 532 HIS 0.014 0.001 HIS D 313 PHE 0.023 0.002 PHE L 188 TYR 0.017 0.001 TYR E 386 ARG 0.014 0.000 ARG C 100 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 552 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 436 time to evaluate : 6.969 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 235 ASN cc_start: 0.6756 (p0) cc_final: 0.6436 (p0) REVERT: E 337 LYS cc_start: 0.8045 (tppp) cc_final: 0.7517 (mptt) REVERT: F 268 LEU cc_start: 0.8610 (tt) cc_final: 0.8364 (tt) REVERT: G 88 GLU cc_start: 0.6943 (OUTLIER) cc_final: 0.6597 (mp0) REVERT: G 289 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.6684 (mtp180) REVERT: H 120 THR cc_start: 0.8358 (OUTLIER) cc_final: 0.7825 (p) REVERT: H 287 MET cc_start: 0.8694 (mmt) cc_final: 0.8014 (mmt) REVERT: I 104 GLU cc_start: 0.5779 (OUTLIER) cc_final: 0.5364 (tt0) REVERT: I 289 ARG cc_start: 0.7742 (mtm-85) cc_final: 0.7457 (mtp-110) REVERT: J 337 LYS cc_start: 0.7971 (ttpp) cc_final: 0.7670 (mptp) REVERT: K 287 MET cc_start: 0.8156 (mmt) cc_final: 0.7353 (mmt) REVERT: K 289 ARG cc_start: 0.8238 (OUTLIER) cc_final: 0.7627 (mtp-110) REVERT: L 185 PHE cc_start: 0.8056 (m-10) cc_final: 0.7835 (m-80) REVERT: M 117 ARG cc_start: 0.7165 (mmm-85) cc_final: 0.6659 (mmm160) REVERT: M 141 LYS cc_start: 0.6791 (mmtt) cc_final: 0.6258 (mppt) REVERT: M 396 LEU cc_start: 0.7969 (OUTLIER) cc_final: 0.7642 (pp) REVERT: N 411 LYS cc_start: 0.8791 (OUTLIER) cc_final: 0.7982 (tmmt) REVERT: N 466 GLN cc_start: 0.7369 (mm-40) cc_final: 0.7073 (tm-30) REVERT: O 68 MET cc_start: 0.8911 (mtt) cc_final: 0.8664 (mtt) REVERT: O 325 TRP cc_start: 0.7377 (OUTLIER) cc_final: 0.6901 (t-100) REVERT: O 402 LEU cc_start: 0.7923 (OUTLIER) cc_final: 0.7457 (tt) REVERT: O 407 THR cc_start: 0.8728 (m) cc_final: 0.8498 (p) REVERT: O 427 GLN cc_start: 0.8760 (OUTLIER) cc_final: 0.6190 (mp10) REVERT: O 570 VAL cc_start: 0.8854 (OUTLIER) cc_final: 0.8652 (t) REVERT: P 297 ASN cc_start: 0.7197 (OUTLIER) cc_final: 0.6420 (p0) REVERT: P 503 GLU cc_start: 0.7691 (pp20) cc_final: 0.7407 (pp20) REVERT: P 528 MET cc_start: 0.8078 (mmt) cc_final: 0.7843 (tpt) REVERT: Q 271 ARG cc_start: 0.8022 (OUTLIER) cc_final: 0.7802 (mpp-170) REVERT: R 268 LYS cc_start: 0.6329 (OUTLIER) cc_final: 0.6099 (tmmm) REVERT: R 421 PHE cc_start: 0.5767 (OUTLIER) cc_final: 0.3718 (m-80) outliers start: 116 outliers final: 58 residues processed: 511 average time/residue: 3.0641 time to fit residues: 2060.0470 Evaluate side-chains 477 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 404 time to evaluate : 7.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain B residue 56 TYR Chi-restraints excluded: chain C residue 139 ASP Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 350 GLU Chi-restraints excluded: chain E residue 106 GLU Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 135 GLN Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 103 ASP Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain G residue 386 TYR Chi-restraints excluded: chain H residue 47 ASP Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 255 ASP Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 83 GLU Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain I residue 324 ASN Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 289 ARG Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain K residue 397 ASP Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 168 ASN Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain M residue 502 LYS Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 328 LEU Chi-restraints excluded: chain N residue 352 GLU Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain N residue 472 THR Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 140 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 325 TRP Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain O residue 570 VAL Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain Q residue 21 GLU Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 271 ARG Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 384 LEU Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain Q residue 557 ILE Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 268 LYS Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 262 optimal weight: 3.9990 chunk 703 optimal weight: 5.9990 chunk 154 optimal weight: 3.9990 chunk 458 optimal weight: 5.9990 chunk 192 optimal weight: 3.9990 chunk 781 optimal weight: 30.0000 chunk 648 optimal weight: 3.9990 chunk 361 optimal weight: 7.9990 chunk 65 optimal weight: 4.9990 chunk 258 optimal weight: 1.9990 chunk 410 optimal weight: 0.0000 overall best weight: 2.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 135 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 55 ASN ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 5 GLN ** L 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 556 GLN M 585 ASN N 32 GLN N 107 ASN O 107 ASN Q 107 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8156 moved from start: 0.2729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 67020 Z= 0.238 Angle : 0.564 15.201 90670 Z= 0.301 Chirality : 0.047 1.682 9870 Planarity : 0.004 0.077 11625 Dihedral : 9.698 179.587 9572 Min Nonbonded Distance : 1.894 Molprobity Statistics. All-atom Clashscore : 3.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.99 % Favored : 94.01 % Rotamer: Outliers : 1.50 % Allowed : 13.77 % Favored : 84.73 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.58 (0.09), residues: 8059 helix: -1.37 (0.09), residues: 3181 sheet: 0.05 (0.16), residues: 976 loop : -2.50 (0.08), residues: 3902 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP N 602 HIS 0.008 0.001 HIS C 278 PHE 0.017 0.001 PHE E 130 TYR 0.015 0.001 TYR J 270 ARG 0.010 0.000 ARG N 333 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 513 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 411 time to evaluate : 7.803 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 235 ASN cc_start: 0.6773 (p0) cc_final: 0.6425 (p0) REVERT: E 337 LYS cc_start: 0.8049 (tppp) cc_final: 0.7478 (mptt) REVERT: F 268 LEU cc_start: 0.8597 (tt) cc_final: 0.8352 (tt) REVERT: G 88 GLU cc_start: 0.6920 (OUTLIER) cc_final: 0.6477 (mp0) REVERT: G 289 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.6742 (mtp180) REVERT: I 104 GLU cc_start: 0.5782 (OUTLIER) cc_final: 0.5381 (tt0) REVERT: J 284 TYR cc_start: 0.8176 (m-10) cc_final: 0.7961 (m-80) REVERT: J 337 LYS cc_start: 0.7985 (ttpp) cc_final: 0.7668 (mptp) REVERT: K 110 LYS cc_start: 0.8509 (OUTLIER) cc_final: 0.8188 (mtpt) REVERT: K 287 MET cc_start: 0.8178 (mmt) cc_final: 0.7237 (mmt) REVERT: L 352 GLU cc_start: 0.7824 (OUTLIER) cc_final: 0.7624 (mp0) REVERT: M 117 ARG cc_start: 0.7127 (mmm-85) cc_final: 0.6631 (mmm160) REVERT: M 141 LYS cc_start: 0.6821 (mmtt) cc_final: 0.6302 (mppt) REVERT: M 328 LEU cc_start: 0.6838 (OUTLIER) cc_final: 0.6613 (tp) REVERT: M 396 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7650 (pp) REVERT: N 411 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.7974 (tmmt) REVERT: N 466 GLN cc_start: 0.7318 (mm-40) cc_final: 0.7048 (tm-30) REVERT: O 68 MET cc_start: 0.8894 (mtt) cc_final: 0.8649 (mtt) REVERT: O 325 TRP cc_start: 0.7551 (OUTLIER) cc_final: 0.7103 (t-100) REVERT: O 402 LEU cc_start: 0.7925 (OUTLIER) cc_final: 0.7451 (tt) REVERT: O 427 GLN cc_start: 0.8737 (OUTLIER) cc_final: 0.6289 (mp10) REVERT: P 297 ASN cc_start: 0.7257 (OUTLIER) cc_final: 0.6446 (p0) REVERT: P 503 GLU cc_start: 0.7709 (pp20) cc_final: 0.7419 (pp20) REVERT: P 528 MET cc_start: 0.8035 (mmt) cc_final: 0.7803 (tpt) REVERT: Q 271 ARG cc_start: 0.7971 (OUTLIER) cc_final: 0.7709 (mpp-170) REVERT: R 136 ILE cc_start: 0.7472 (OUTLIER) cc_final: 0.7034 (tt) REVERT: R 421 PHE cc_start: 0.5675 (OUTLIER) cc_final: 0.3714 (m-80) outliers start: 102 outliers final: 53 residues processed: 481 average time/residue: 3.0360 time to fit residues: 1915.2803 Evaluate side-chains 463 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 395 time to evaluate : 7.742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain C residue 139 ASP Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain D residue 350 GLU Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain G residue 386 TYR Chi-restraints excluded: chain H residue 47 ASP Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain I residue 5 GLN Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 83 GLU Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 243 VAL Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain I residue 324 ASN Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain K residue 397 ASP Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain L residue 352 GLU Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 328 LEU Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain M residue 502 LYS Chi-restraints excluded: chain N residue 12 ILE Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 328 LEU Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 325 TRP Chi-restraints excluded: chain O residue 377 LEU Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain P residue 121 LEU Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 289 ASN Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain Q residue 21 GLU Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 271 ARG Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 384 LEU Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain Q residue 557 ILE Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 753 optimal weight: 2.9990 chunk 88 optimal weight: 4.9990 chunk 445 optimal weight: 5.9990 chunk 570 optimal weight: 0.3980 chunk 442 optimal weight: 4.9990 chunk 658 optimal weight: 5.9990 chunk 436 optimal weight: 6.9990 chunk 778 optimal weight: 20.0000 chunk 487 optimal weight: 4.9990 chunk 474 optimal weight: 9.9990 chunk 359 optimal weight: 0.9980 overall best weight: 2.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 365 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 556 GLN N 32 GLN N 107 ASN Q 107 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8161 moved from start: 0.2847 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 67020 Z= 0.244 Angle : 0.564 15.191 90670 Z= 0.301 Chirality : 0.047 1.691 9870 Planarity : 0.004 0.080 11625 Dihedral : 9.694 177.078 9572 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 3.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.44 % Favored : 93.56 % Rotamer: Outliers : 1.52 % Allowed : 14.23 % Favored : 84.24 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.09), residues: 8059 helix: -1.27 (0.09), residues: 3188 sheet: 0.08 (0.16), residues: 969 loop : -2.46 (0.08), residues: 3902 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 602 HIS 0.009 0.001 HIS C 278 PHE 0.017 0.001 PHE E 130 TYR 0.015 0.001 TYR J 270 ARG 0.008 0.000 ARG C 100 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 505 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 401 time to evaluate : 7.767 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 ASP cc_start: 0.8399 (OUTLIER) cc_final: 0.8114 (m-30) REVERT: A 235 ASN cc_start: 0.6766 (p0) cc_final: 0.6416 (p0) REVERT: E 337 LYS cc_start: 0.8061 (tppp) cc_final: 0.7482 (mptt) REVERT: F 268 LEU cc_start: 0.8607 (tt) cc_final: 0.8360 (tt) REVERT: G 88 GLU cc_start: 0.6915 (OUTLIER) cc_final: 0.6510 (mp0) REVERT: G 289 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.6746 (mtp180) REVERT: H 120 THR cc_start: 0.8380 (OUTLIER) cc_final: 0.7846 (p) REVERT: I 104 GLU cc_start: 0.5780 (OUTLIER) cc_final: 0.5374 (tt0) REVERT: J 109 ARG cc_start: 0.6970 (mtt180) cc_final: 0.6649 (mmp-170) REVERT: J 337 LYS cc_start: 0.8006 (ttpp) cc_final: 0.7670 (mptp) REVERT: K 287 MET cc_start: 0.8219 (mmt) cc_final: 0.7484 (mmt) REVERT: M 117 ARG cc_start: 0.7109 (mmm-85) cc_final: 0.6613 (mmm160) REVERT: M 141 LYS cc_start: 0.6810 (mmtt) cc_final: 0.6321 (mppt) REVERT: M 328 LEU cc_start: 0.6842 (OUTLIER) cc_final: 0.6630 (tp) REVERT: M 396 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7661 (pp) REVERT: N 411 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.7977 (tmmt) REVERT: N 466 GLN cc_start: 0.7310 (mm-40) cc_final: 0.7009 (tm-30) REVERT: O 68 MET cc_start: 0.8900 (mtt) cc_final: 0.8636 (mtt) REVERT: O 325 TRP cc_start: 0.7635 (OUTLIER) cc_final: 0.7182 (t-100) REVERT: O 402 LEU cc_start: 0.7938 (OUTLIER) cc_final: 0.7448 (tt) REVERT: O 427 GLN cc_start: 0.8736 (OUTLIER) cc_final: 0.6249 (mp10) REVERT: O 438 MET cc_start: 0.8499 (OUTLIER) cc_final: 0.7504 (mpt) REVERT: P 297 ASN cc_start: 0.7268 (OUTLIER) cc_final: 0.6441 (p0) REVERT: P 503 GLU cc_start: 0.7687 (pp20) cc_final: 0.7397 (pp20) REVERT: P 528 MET cc_start: 0.8030 (mmt) cc_final: 0.7814 (tpt) REVERT: Q 271 ARG cc_start: 0.8048 (OUTLIER) cc_final: 0.7367 (mtp180) REVERT: Q 322 LEU cc_start: 0.5515 (OUTLIER) cc_final: 0.5289 (tt) REVERT: Q 551 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7028 (pp20) REVERT: R 136 ILE cc_start: 0.7490 (OUTLIER) cc_final: 0.7067 (tt) REVERT: R 421 PHE cc_start: 0.5675 (OUTLIER) cc_final: 0.3727 (m-80) outliers start: 104 outliers final: 52 residues processed: 468 average time/residue: 3.0386 time to fit residues: 1884.6786 Evaluate side-chains 461 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 391 time to evaluate : 7.716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 139 ASP Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 350 GLU Chi-restraints excluded: chain E residue 106 GLU Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 103 ASP Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain H residue 47 ASP Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 83 GLU Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 243 VAL Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain K residue 397 ASP Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 168 ASN Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 328 LEU Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain M residue 502 LYS Chi-restraints excluded: chain N residue 12 ILE Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 55 ASP Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain N residue 472 THR Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 325 TRP Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain O residue 438 MET Chi-restraints excluded: chain O residue 559 LYS Chi-restraints excluded: chain P residue 121 LEU Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 271 ARG Chi-restraints excluded: chain Q residue 322 LEU Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain Q residue 557 ILE Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 481 optimal weight: 6.9990 chunk 311 optimal weight: 3.9990 chunk 465 optimal weight: 4.9990 chunk 234 optimal weight: 1.9990 chunk 153 optimal weight: 4.9990 chunk 150 optimal weight: 0.9980 chunk 495 optimal weight: 6.9990 chunk 530 optimal weight: 4.9990 chunk 385 optimal weight: 4.9990 chunk 72 optimal weight: 0.6980 chunk 612 optimal weight: 10.0000 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 77 ASN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 556 GLN N 32 GLN N 107 ASN Q 107 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.3000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 67020 Z= 0.220 Angle : 0.547 15.191 90670 Z= 0.292 Chirality : 0.046 1.671 9870 Planarity : 0.004 0.085 11625 Dihedral : 9.577 173.386 9572 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 3.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.71 % Favored : 94.29 % Rotamer: Outliers : 1.37 % Allowed : 14.51 % Favored : 84.13 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.33 (0.09), residues: 8059 helix: -1.13 (0.09), residues: 3197 sheet: 0.10 (0.16), residues: 971 loop : -2.37 (0.09), residues: 3891 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 602 HIS 0.009 0.001 HIS C 278 PHE 0.018 0.001 PHE Q 293 TYR 0.014 0.001 TYR J 270 ARG 0.011 0.000 ARG N 333 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 500 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 407 time to evaluate : 7.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 ASP cc_start: 0.8417 (OUTLIER) cc_final: 0.8146 (m-30) REVERT: A 235 ASN cc_start: 0.6729 (p0) cc_final: 0.6367 (p0) REVERT: E 337 LYS cc_start: 0.8077 (tppp) cc_final: 0.7472 (mptt) REVERT: F 268 LEU cc_start: 0.8593 (tt) cc_final: 0.8357 (tt) REVERT: G 88 GLU cc_start: 0.6923 (OUTLIER) cc_final: 0.6560 (mp0) REVERT: G 289 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.6933 (mtp180) REVERT: H 120 THR cc_start: 0.8369 (OUTLIER) cc_final: 0.7833 (p) REVERT: I 104 GLU cc_start: 0.5689 (OUTLIER) cc_final: 0.5276 (tt0) REVERT: I 295 ILE cc_start: 0.7905 (OUTLIER) cc_final: 0.7676 (mt) REVERT: J 109 ARG cc_start: 0.7030 (mtt180) cc_final: 0.6714 (mmp-170) REVERT: J 337 LYS cc_start: 0.8022 (ttpp) cc_final: 0.7676 (mptp) REVERT: K 287 MET cc_start: 0.8218 (mmt) cc_final: 0.7554 (mmt) REVERT: M 117 ARG cc_start: 0.7034 (mmm-85) cc_final: 0.6553 (mmm160) REVERT: M 141 LYS cc_start: 0.6849 (mmtt) cc_final: 0.6389 (mppt) REVERT: M 396 LEU cc_start: 0.8019 (OUTLIER) cc_final: 0.7650 (pp) REVERT: N 45 VAL cc_start: 0.8634 (OUTLIER) cc_final: 0.8307 (p) REVERT: N 411 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.7973 (tmmt) REVERT: N 466 GLN cc_start: 0.7329 (mm-40) cc_final: 0.7063 (tm-30) REVERT: O 68 MET cc_start: 0.8921 (mtt) cc_final: 0.8655 (mtt) REVERT: O 325 TRP cc_start: 0.7577 (OUTLIER) cc_final: 0.7168 (t-100) REVERT: O 427 GLN cc_start: 0.8661 (OUTLIER) cc_final: 0.6174 (mp10) REVERT: O 438 MET cc_start: 0.8423 (OUTLIER) cc_final: 0.7269 (mpt) REVERT: P 297 ASN cc_start: 0.7281 (OUTLIER) cc_final: 0.6383 (p0) REVERT: P 503 GLU cc_start: 0.7633 (pp20) cc_final: 0.7364 (pp20) REVERT: Q 551 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.7069 (pp20) REVERT: R 136 ILE cc_start: 0.7497 (OUTLIER) cc_final: 0.7087 (tt) REVERT: R 421 PHE cc_start: 0.5748 (OUTLIER) cc_final: 0.3820 (m-80) outliers start: 93 outliers final: 54 residues processed: 468 average time/residue: 2.9487 time to fit residues: 1822.4918 Evaluate side-chains 459 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 389 time to evaluate : 6.923 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain A residue 47 ASP Chi-restraints excluded: chain A residue 266 GLN Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain D residue 350 GLU Chi-restraints excluded: chain E residue 106 GLU Chi-restraints excluded: chain E residue 262 PHE Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain F residue 406 LEU Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain G residue 386 TYR Chi-restraints excluded: chain H residue 47 ASP Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 83 GLU Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 243 VAL Chi-restraints excluded: chain I residue 295 ILE Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 295 ILE Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain K residue 397 ASP Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 168 ASN Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain N residue 35 LEU Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 328 LEU Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain N residue 472 THR Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 325 TRP Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain O residue 438 MET Chi-restraints excluded: chain O residue 559 LYS Chi-restraints excluded: chain P residue 121 LEU Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain Q residue 557 ILE Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 708 optimal weight: 4.9990 chunk 746 optimal weight: 9.9990 chunk 680 optimal weight: 8.9990 chunk 725 optimal weight: 0.0870 chunk 745 optimal weight: 7.9990 chunk 436 optimal weight: 6.9990 chunk 316 optimal weight: 6.9990 chunk 569 optimal weight: 10.0000 chunk 222 optimal weight: 6.9990 chunk 655 optimal weight: 2.9990 chunk 686 optimal weight: 9.9990 overall best weight: 4.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 77 ASN E 77 ASN E 365 GLN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 278 HIS ** K 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 258 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 365 GLN ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 32 GLN N 107 ASN N 427 GLN Q 107 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.3113 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.135 67020 Z= 0.355 Angle : 0.630 15.164 90670 Z= 0.334 Chirality : 0.049 1.684 9870 Planarity : 0.005 0.082 11625 Dihedral : 9.919 171.728 9572 Min Nonbonded Distance : 1.880 Molprobity Statistics. All-atom Clashscore : 3.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.86 % Favored : 93.14 % Rotamer: Outliers : 1.41 % Allowed : 14.71 % Favored : 83.88 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.46 (0.09), residues: 8059 helix: -1.27 (0.09), residues: 3217 sheet: 0.13 (0.16), residues: 972 loop : -2.44 (0.09), residues: 3870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP N 602 HIS 0.012 0.001 HIS B 313 PHE 0.022 0.002 PHE Q 293 TYR 0.021 0.002 TYR J 270 ARG 0.012 0.000 ARG O 331 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 485 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 389 time to evaluate : 7.788 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 235 ASN cc_start: 0.6741 (p0) cc_final: 0.6398 (p0) REVERT: E 337 LYS cc_start: 0.8113 (tppp) cc_final: 0.7504 (mptt) REVERT: F 268 LEU cc_start: 0.8719 (tt) cc_final: 0.8430 (tt) REVERT: G 289 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.6907 (mtp180) REVERT: I 104 GLU cc_start: 0.5544 (OUTLIER) cc_final: 0.5131 (tt0) REVERT: J 109 ARG cc_start: 0.7089 (mtt180) cc_final: 0.6786 (mmp-170) REVERT: J 337 LYS cc_start: 0.8168 (ttpp) cc_final: 0.7840 (mptp) REVERT: K 110 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.8171 (mtpt) REVERT: K 287 MET cc_start: 0.8298 (mmt) cc_final: 0.7691 (mmt) REVERT: K 289 ARG cc_start: 0.8309 (OUTLIER) cc_final: 0.7582 (mtp-110) REVERT: M 141 LYS cc_start: 0.6882 (mmtt) cc_final: 0.6423 (mppt) REVERT: M 396 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7675 (pp) REVERT: N 45 VAL cc_start: 0.8688 (OUTLIER) cc_final: 0.8363 (p) REVERT: N 411 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8008 (tmmt) REVERT: N 466 GLN cc_start: 0.7403 (mm-40) cc_final: 0.7142 (tm-30) REVERT: O 68 MET cc_start: 0.8976 (mtt) cc_final: 0.8721 (mtt) REVERT: O 325 TRP cc_start: 0.7462 (OUTLIER) cc_final: 0.7023 (t-100) REVERT: O 427 GLN cc_start: 0.8741 (OUTLIER) cc_final: 0.6194 (mp10) REVERT: O 438 MET cc_start: 0.8404 (OUTLIER) cc_final: 0.7299 (mpt) REVERT: P 297 ASN cc_start: 0.7274 (OUTLIER) cc_final: 0.6449 (p0) REVERT: P 503 GLU cc_start: 0.7677 (pp20) cc_final: 0.7402 (pp20) REVERT: Q 551 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7064 (pp20) REVERT: R 136 ILE cc_start: 0.7525 (OUTLIER) cc_final: 0.7111 (tt) REVERT: R 421 PHE cc_start: 0.5829 (OUTLIER) cc_final: 0.3928 (m-80) outliers start: 96 outliers final: 59 residues processed: 454 average time/residue: 3.0168 time to fit residues: 1805.7971 Evaluate side-chains 455 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 382 time to evaluate : 6.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain A residue 266 GLN Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 350 GLU Chi-restraints excluded: chain E residue 106 GLU Chi-restraints excluded: chain E residue 262 PHE Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 103 ASP Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain G residue 317 ILE Chi-restraints excluded: chain G residue 386 TYR Chi-restraints excluded: chain H residue 47 ASP Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 282 PHE Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 243 VAL Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain J residue 17 SER Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 289 ARG Chi-restraints excluded: chain K residue 295 ILE Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain L residue 26 ASP Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 168 ASN Chi-restraints excluded: chain L residue 194 ARG Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain N residue 472 THR Chi-restraints excluded: chain N residue 474 LEU Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 325 TRP Chi-restraints excluded: chain O residue 396 LEU Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain O residue 438 MET Chi-restraints excluded: chain O residue 441 LEU Chi-restraints excluded: chain P residue 121 LEU Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain Q residue 21 GLU Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain Q residue 557 ILE Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 723 optimal weight: 10.0000 chunk 476 optimal weight: 4.9990 chunk 767 optimal weight: 7.9990 chunk 468 optimal weight: 7.9990 chunk 364 optimal weight: 6.9990 chunk 533 optimal weight: 1.9990 chunk 804 optimal weight: 9.9990 chunk 740 optimal weight: 10.0000 chunk 641 optimal weight: 0.7980 chunk 66 optimal weight: 6.9990 chunk 495 optimal weight: 2.9990 overall best weight: 3.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 135 GLN C 77 ASN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 55 ASN ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 394 ASN L 394 ASN ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 32 GLN N 107 ASN R 466 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8180 moved from start: 0.3185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.107 67020 Z= 0.286 Angle : 0.592 15.198 90670 Z= 0.316 Chirality : 0.048 1.675 9870 Planarity : 0.004 0.084 11625 Dihedral : 9.786 169.681 9572 Min Nonbonded Distance : 1.888 Molprobity Statistics. All-atom Clashscore : 3.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.19 % Favored : 93.81 % Rotamer: Outliers : 1.21 % Allowed : 15.17 % Favored : 83.62 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.38 (0.09), residues: 8059 helix: -1.19 (0.09), residues: 3205 sheet: 0.08 (0.16), residues: 986 loop : -2.39 (0.09), residues: 3868 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP N 602 HIS 0.009 0.001 HIS B 313 PHE 0.018 0.002 PHE E 130 TYR 0.019 0.002 TYR J 270 ARG 0.010 0.000 ARG N 333 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16118 Ramachandran restraints generated. 8059 Oldfield, 0 Emsley, 8059 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 284 is missing expected H atoms. Skipping. Evaluate side-chains 470 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 388 time to evaluate : 7.857 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 235 ASN cc_start: 0.6733 (p0) cc_final: 0.6378 (p0) REVERT: E 238 LEU cc_start: 0.6967 (OUTLIER) cc_final: 0.6511 (mt) REVERT: E 337 LYS cc_start: 0.8125 (tppp) cc_final: 0.7494 (mptt) REVERT: F 268 LEU cc_start: 0.8660 (tt) cc_final: 0.8377 (tt) REVERT: G 289 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.6810 (mtp180) REVERT: I 104 GLU cc_start: 0.5611 (OUTLIER) cc_final: 0.5222 (tt0) REVERT: J 109 ARG cc_start: 0.7103 (mtt180) cc_final: 0.6812 (mmp-170) REVERT: J 337 LYS cc_start: 0.8177 (ttpp) cc_final: 0.7833 (mptp) REVERT: K 110 LYS cc_start: 0.8506 (OUTLIER) cc_final: 0.8161 (mtpt) REVERT: K 287 MET cc_start: 0.8280 (mmt) cc_final: 0.7679 (mmt) REVERT: K 289 ARG cc_start: 0.8302 (OUTLIER) cc_final: 0.7537 (mtp-110) REVERT: M 396 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7681 (pp) REVERT: N 45 VAL cc_start: 0.8635 (OUTLIER) cc_final: 0.8310 (p) REVERT: N 411 LYS cc_start: 0.8857 (OUTLIER) cc_final: 0.7999 (tmmt) REVERT: N 466 GLN cc_start: 0.7410 (mm-40) cc_final: 0.7156 (tm-30) REVERT: O 68 MET cc_start: 0.8977 (mtt) cc_final: 0.8719 (mtt) REVERT: O 325 TRP cc_start: 0.7473 (OUTLIER) cc_final: 0.6958 (t-100) REVERT: O 427 GLN cc_start: 0.8694 (OUTLIER) cc_final: 0.6171 (mp10) REVERT: O 438 MET cc_start: 0.8378 (OUTLIER) cc_final: 0.7261 (mpt) REVERT: P 297 ASN cc_start: 0.7297 (OUTLIER) cc_final: 0.6396 (p0) REVERT: P 503 GLU cc_start: 0.7672 (pp20) cc_final: 0.7421 (pp20) REVERT: Q 551 GLU cc_start: 0.7633 (OUTLIER) cc_final: 0.7059 (pp20) REVERT: R 136 ILE cc_start: 0.7528 (OUTLIER) cc_final: 0.7123 (tt) REVERT: R 421 PHE cc_start: 0.5715 (OUTLIER) cc_final: 0.3831 (m-80) outliers start: 82 outliers final: 53 residues processed: 443 average time/residue: 2.9854 time to fit residues: 1749.9173 Evaluate side-chains 448 residues out of total 6953 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 380 time to evaluate : 7.771 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 MET Chi-restraints excluded: chain A residue 266 GLN Chi-restraints excluded: chain C residue 119 VAL Chi-restraints excluded: chain C residue 317 ILE Chi-restraints excluded: chain D residue 160 SER Chi-restraints excluded: chain D residue 350 GLU Chi-restraints excluded: chain E residue 106 GLU Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 295 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 152 ILE Chi-restraints excluded: chain G residue 103 ASP Chi-restraints excluded: chain G residue 289 ARG Chi-restraints excluded: chain H residue 47 ASP Chi-restraints excluded: chain H residue 99 ARG Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 282 PHE Chi-restraints excluded: chain I residue 23 CYS Chi-restraints excluded: chain I residue 104 GLU Chi-restraints excluded: chain I residue 139 ASP Chi-restraints excluded: chain I residue 237 SER Chi-restraints excluded: chain I residue 243 VAL Chi-restraints excluded: chain I residue 319 LEU Chi-restraints excluded: chain J residue 17 SER Chi-restraints excluded: chain K residue 26 ASP Chi-restraints excluded: chain K residue 81 ASN Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 289 ARG Chi-restraints excluded: chain K residue 295 ILE Chi-restraints excluded: chain K residue 386 TYR Chi-restraints excluded: chain L residue 84 LEU Chi-restraints excluded: chain L residue 168 ASN Chi-restraints excluded: chain L residue 275 LYS Chi-restraints excluded: chain M residue 115 ASP Chi-restraints excluded: chain M residue 321 LYS Chi-restraints excluded: chain M residue 396 LEU Chi-restraints excluded: chain N residue 45 VAL Chi-restraints excluded: chain N residue 130 SER Chi-restraints excluded: chain N residue 140 ASP Chi-restraints excluded: chain N residue 411 LYS Chi-restraints excluded: chain N residue 416 GLU Chi-restraints excluded: chain N residue 472 THR Chi-restraints excluded: chain N residue 474 LEU Chi-restraints excluded: chain N residue 550 MET Chi-restraints excluded: chain O residue 16 VAL Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 249 GLU Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain O residue 325 TRP Chi-restraints excluded: chain O residue 427 GLN Chi-restraints excluded: chain O residue 438 MET Chi-restraints excluded: chain O residue 441 LEU Chi-restraints excluded: chain P residue 121 LEU Chi-restraints excluded: chain P residue 130 SER Chi-restraints excluded: chain P residue 297 ASN Chi-restraints excluded: chain P residue 345 SER Chi-restraints excluded: chain Q residue 21 GLU Chi-restraints excluded: chain Q residue 270 LEU Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 348 THR Chi-restraints excluded: chain Q residue 551 GLU Chi-restraints excluded: chain Q residue 554 ASN Chi-restraints excluded: chain Q residue 557 ILE Chi-restraints excluded: chain R residue 105 GLU Chi-restraints excluded: chain R residue 106 LEU Chi-restraints excluded: chain R residue 136 ILE Chi-restraints excluded: chain R residue 421 PHE Chi-restraints excluded: chain R residue 456 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 393 optimal weight: 20.0000 chunk 509 optimal weight: 3.9990 chunk 682 optimal weight: 10.0000 chunk 196 optimal weight: 4.9990 chunk 591 optimal weight: 0.0670 chunk 94 optimal weight: 0.9980 chunk 178 optimal weight: 2.9990 chunk 642 optimal weight: 2.9990 chunk 268 optimal weight: 1.9990 chunk 659 optimal weight: 5.9990 chunk 81 optimal weight: 1.9990 overall best weight: 1.6124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 77 ASN ** G 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 154 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 531 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 32 GLN N 107 ASN Q 107 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3825 r_free = 0.3825 target = 0.158549 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.126076 restraints weight = 219458.793| |-----------------------------------------------------------------------------| r_work (start): 0.3441 rms_B_bonded: 1.45 r_work: 0.3180 rms_B_bonded: 1.63 restraints_weight: 0.5000 r_work: 0.3028 rms_B_bonded: 3.42 restraints_weight: 0.2500 r_work (final): 0.3028 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2968 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2968 r_free = 0.2968 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2968 r_free = 0.2968 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.49 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2968 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8356 moved from start: 0.3238 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.126 67020 Z= 0.173 Angle : 0.518 15.144 90670 Z= 0.277 Chirality : 0.045 1.684 9870 Planarity : 0.004 0.083 11625 Dihedral : 9.426 167.392 9572 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 3.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.51 % Favored : 94.49 % Rotamer: Outliers : 1.01 % Allowed : 15.40 % Favored : 83.59 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 4.23 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.09), residues: 8059 helix: -0.90 (0.09), residues: 3208 sheet: 0.12 (0.16), residues: 997 loop : -2.23 (0.09), residues: 3854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 602 HIS 0.008 0.001 HIS C 278 PHE 0.017 0.001 PHE H 282 TYR 0.019 0.001 TYR K 20 ARG 0.011 0.000 ARG O 331 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 31755.67 seconds wall clock time: 545 minutes 4.17 seconds (32704.17 seconds total)