Starting phenix.real_space_refine (version: dev) on Sat Apr 9 06:46:16 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/04_2022/3j9q_6270.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/04_2022/3j9q_6270.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/04_2022/3j9q_6270.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/04_2022/3j9q_6270.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/04_2022/3j9q_6270.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/04_2022/3j9q_6270.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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= 0.001 sd= 0.010 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A ASP 13": "OD1" <-> "OD2" Residue "A PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 86": "OE1" <-> "OE2" Residue "A ASP 144": "OD1" <-> "OD2" Residue "A ASP 163": "OD1" <-> "OD2" Residue "A GLU 164": "OE1" <-> "OE2" Residue "A ASP 182": "OD1" <-> "OD2" Residue "A ASP 189": "OD1" <-> "OD2" Residue "A PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 214": "OE1" <-> "OE2" Residue "A GLU 237": "OE1" <-> "OE2" Residue "A GLU 243": "OE1" <-> "OE2" Residue "A ASP 262": "OD1" <-> "OD2" Residue "A TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 275": "OD1" <-> "OD2" Residue "A PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 292": "OD1" <-> "OD2" Residue "A GLU 316": "OE1" <-> "OE2" Residue "A ASP 339": "OD1" <-> "OD2" Residue "A TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 361": "OD1" <-> "OD2" Residue "A GLU 366": "OE1" <-> "OE2" Residue "A ASP 376": "OD1" <-> "OD2" Residue "A GLU 381": "OE1" <-> "OE2" Residue "S PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 22": "OD1" <-> "OD2" Residue "S TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 50": "OD1" <-> "OD2" Residue "S GLU 57": "OE1" <-> "OE2" Residue "S PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 68": "OE1" <-> "OE2" Residue "S PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 137": "OD1" <-> "OD2" Residue "S GLU 143": "OE1" <-> "OE2" Residue "S ASP 165": "OD1" <-> "OD2" Residue "B ASP 13": "OD1" <-> "OD2" Residue "B PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 86": "OE1" <-> "OE2" Residue "B ASP 144": "OD1" <-> "OD2" Residue "B ASP 163": "OD1" <-> "OD2" Residue "B GLU 164": "OE1" <-> "OE2" Residue "B ASP 182": "OD1" <-> "OD2" Residue "B ASP 189": "OD1" <-> "OD2" Residue "B PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 214": "OE1" <-> "OE2" Residue "B GLU 237": "OE1" <-> "OE2" Residue "B GLU 243": "OE1" <-> "OE2" Residue "B ASP 262": "OD1" <-> "OD2" Residue "B TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 275": "OD1" <-> "OD2" Residue "B PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 292": "OD1" <-> "OD2" Residue "B GLU 316": "OE1" <-> "OE2" Residue "B ASP 339": "OD1" <-> "OD2" Residue "B TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 361": "OD1" <-> "OD2" Residue "B GLU 366": "OE1" <-> "OE2" Residue "B ASP 376": "OD1" <-> "OD2" Residue "B GLU 381": "OE1" <-> "OE2" Residue "C ASP 13": "OD1" <-> "OD2" Residue "C PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 86": "OE1" <-> "OE2" Residue "C ASP 144": "OD1" <-> "OD2" Residue "C ASP 163": "OD1" <-> "OD2" Residue "C GLU 164": "OE1" <-> "OE2" Residue "C ASP 182": "OD1" <-> "OD2" Residue "C ASP 189": "OD1" <-> "OD2" Residue "C PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 214": "OE1" <-> "OE2" Residue "C GLU 237": "OE1" <-> "OE2" Residue "C GLU 243": "OE1" <-> "OE2" Residue "C ASP 262": "OD1" <-> "OD2" Residue "C TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 275": "OD1" <-> "OD2" Residue "C PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 292": "OD1" <-> "OD2" Residue "C GLU 316": "OE1" <-> "OE2" Residue "C ASP 339": "OD1" <-> "OD2" Residue "C TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 361": "OD1" <-> "OD2" Residue "C GLU 366": "OE1" <-> "OE2" Residue "C ASP 376": "OD1" <-> "OD2" Residue "C GLU 381": "OE1" <-> "OE2" Residue "D ASP 13": "OD1" <-> "OD2" Residue "D PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 86": "OE1" <-> "OE2" Residue "D ASP 144": "OD1" <-> "OD2" Residue "D ASP 163": "OD1" <-> "OD2" Residue "D GLU 164": "OE1" <-> "OE2" Residue "D ASP 182": "OD1" <-> "OD2" Residue "D ASP 189": "OD1" <-> "OD2" Residue "D PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 214": "OE1" <-> "OE2" Residue "D GLU 237": "OE1" <-> "OE2" Residue "D GLU 243": "OE1" <-> "OE2" Residue "D ASP 262": "OD1" <-> "OD2" Residue "D TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 275": "OD1" <-> "OD2" Residue "D PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 292": "OD1" <-> "OD2" Residue "D GLU 316": "OE1" <-> "OE2" Residue "D ASP 339": "OD1" <-> "OD2" Residue "D TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 361": "OD1" <-> "OD2" Residue "D GLU 366": "OE1" <-> "OE2" Residue "D ASP 376": "OD1" <-> "OD2" Residue "D GLU 381": "OE1" <-> "OE2" Residue "E ASP 13": "OD1" <-> "OD2" Residue "E PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 86": "OE1" <-> "OE2" Residue "E ASP 144": "OD1" <-> "OD2" Residue "E ASP 163": "OD1" <-> "OD2" Residue "E GLU 164": "OE1" <-> "OE2" Residue "E ASP 182": "OD1" <-> "OD2" Residue "E ASP 189": "OD1" <-> "OD2" Residue "E PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 214": "OE1" <-> "OE2" Residue "E GLU 237": "OE1" <-> "OE2" Residue "E GLU 243": "OE1" <-> "OE2" Residue "E ASP 262": "OD1" <-> "OD2" Residue "E TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 275": "OD1" <-> "OD2" Residue "E PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 292": "OD1" <-> "OD2" Residue "E GLU 316": "OE1" <-> "OE2" Residue "E ASP 339": "OD1" <-> "OD2" Residue "E TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 361": "OD1" <-> "OD2" Residue "E GLU 366": "OE1" <-> "OE2" Residue "E ASP 376": "OD1" <-> "OD2" Residue "E GLU 381": "OE1" <-> "OE2" Residue "F ASP 13": "OD1" <-> "OD2" Residue "F PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 86": "OE1" <-> "OE2" Residue "F ASP 144": "OD1" <-> "OD2" Residue "F ASP 163": "OD1" <-> "OD2" Residue "F GLU 164": "OE1" <-> "OE2" Residue "F ASP 182": "OD1" <-> "OD2" Residue "F ASP 189": "OD1" <-> "OD2" Residue "F PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 214": "OE1" <-> "OE2" Residue "F GLU 237": "OE1" <-> "OE2" Residue "F GLU 243": "OE1" <-> "OE2" Residue "F ASP 262": "OD1" <-> "OD2" Residue "F TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 275": "OD1" <-> "OD2" Residue "F PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 292": "OD1" <-> "OD2" Residue "F GLU 316": "OE1" <-> "OE2" Residue "F ASP 339": "OD1" <-> "OD2" Residue "F TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 361": "OD1" <-> "OD2" Residue "F GLU 366": "OE1" <-> "OE2" Residue "F ASP 376": "OD1" <-> "OD2" Residue "F GLU 381": "OE1" <-> "OE2" Residue "G ASP 13": "OD1" <-> "OD2" Residue "G PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 86": "OE1" <-> "OE2" Residue "G ASP 144": "OD1" <-> "OD2" Residue "G ASP 163": "OD1" <-> "OD2" Residue "G GLU 164": "OE1" <-> "OE2" Residue "G ASP 182": "OD1" <-> "OD2" Residue "G ASP 189": "OD1" <-> "OD2" Residue "G PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 214": "OE1" <-> "OE2" Residue "G GLU 237": "OE1" <-> "OE2" Residue "G GLU 243": "OE1" <-> "OE2" Residue "G ASP 262": "OD1" <-> "OD2" Residue "G TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 275": "OD1" <-> "OD2" Residue "G PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 292": "OD1" <-> "OD2" Residue "G GLU 316": "OE1" <-> "OE2" Residue "G ASP 339": "OD1" <-> "OD2" Residue "G TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 361": "OD1" <-> "OD2" Residue "G GLU 366": "OE1" <-> "OE2" Residue "G ASP 376": "OD1" <-> "OD2" Residue "G GLU 381": "OE1" <-> "OE2" Residue "K ASP 13": "OD1" <-> "OD2" Residue "K PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 86": "OE1" <-> "OE2" Residue "K ASP 144": "OD1" <-> "OD2" Residue "K ASP 163": "OD1" <-> "OD2" Residue "K GLU 164": "OE1" <-> "OE2" Residue "K ASP 182": "OD1" <-> "OD2" Residue "K ASP 189": "OD1" <-> "OD2" Residue "K PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 214": "OE1" <-> "OE2" Residue "K GLU 237": "OE1" <-> "OE2" Residue "K GLU 243": "OE1" <-> "OE2" Residue "K ASP 262": "OD1" <-> "OD2" Residue "K TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 275": "OD1" <-> "OD2" Residue "K PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 292": "OD1" <-> "OD2" Residue "K GLU 316": "OE1" <-> "OE2" Residue "K ASP 339": "OD1" <-> "OD2" Residue "K TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 361": "OD1" <-> "OD2" Residue "K GLU 366": "OE1" <-> "OE2" Residue "K ASP 376": "OD1" <-> "OD2" Residue "K GLU 381": "OE1" <-> "OE2" Residue "I ASP 13": "OD1" <-> "OD2" Residue "I PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 86": "OE1" <-> "OE2" Residue "I ASP 144": "OD1" <-> "OD2" Residue "I ASP 163": "OD1" <-> "OD2" Residue "I GLU 164": "OE1" <-> "OE2" Residue "I ASP 182": "OD1" <-> "OD2" Residue "I ASP 189": "OD1" <-> "OD2" Residue "I PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 214": "OE1" <-> "OE2" Residue "I GLU 237": "OE1" <-> "OE2" Residue "I GLU 243": "OE1" <-> "OE2" Residue "I ASP 262": "OD1" <-> "OD2" Residue "I TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 275": "OD1" <-> "OD2" Residue "I PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 292": "OD1" <-> "OD2" Residue "I GLU 316": "OE1" <-> "OE2" Residue "I ASP 339": "OD1" <-> "OD2" Residue "I TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 361": "OD1" <-> "OD2" Residue "I GLU 366": "OE1" <-> "OE2" Residue "I ASP 376": "OD1" <-> "OD2" Residue "I GLU 381": "OE1" <-> "OE2" Residue "O ASP 13": "OD1" <-> "OD2" Residue "O PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 86": "OE1" <-> "OE2" Residue "O ASP 144": "OD1" <-> "OD2" Residue "O ASP 163": "OD1" <-> "OD2" Residue "O GLU 164": "OE1" <-> "OE2" Residue "O ASP 182": "OD1" <-> "OD2" Residue "O ASP 189": "OD1" <-> "OD2" Residue "O PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 214": "OE1" <-> "OE2" Residue "O GLU 237": "OE1" <-> "OE2" Residue "O GLU 243": "OE1" <-> "OE2" Residue "O ASP 262": "OD1" <-> "OD2" Residue "O TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 275": "OD1" <-> "OD2" Residue "O PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 292": "OD1" <-> "OD2" Residue "O GLU 316": "OE1" <-> "OE2" Residue "O ASP 339": "OD1" <-> "OD2" Residue "O TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 361": "OD1" <-> "OD2" Residue "O GLU 366": "OE1" <-> "OE2" Residue "O ASP 376": "OD1" <-> "OD2" Residue "O GLU 381": "OE1" <-> "OE2" Residue "M ASP 13": "OD1" <-> "OD2" Residue "M PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 86": "OE1" <-> "OE2" Residue "M ASP 144": "OD1" <-> "OD2" Residue "M ASP 163": "OD1" <-> "OD2" Residue "M GLU 164": "OE1" <-> "OE2" Residue "M ASP 182": "OD1" <-> "OD2" Residue "M ASP 189": "OD1" <-> "OD2" Residue "M PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 214": "OE1" <-> "OE2" Residue "M GLU 237": "OE1" <-> "OE2" Residue "M GLU 243": "OE1" <-> "OE2" Residue "M ASP 262": "OD1" <-> "OD2" Residue "M TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 275": "OD1" <-> "OD2" Residue "M PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 292": "OD1" <-> "OD2" Residue "M GLU 316": "OE1" <-> "OE2" Residue "M ASP 339": "OD1" <-> "OD2" Residue "M TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 361": "OD1" <-> "OD2" Residue "M GLU 366": "OE1" <-> "OE2" Residue "M ASP 376": "OD1" <-> "OD2" Residue "M GLU 381": "OE1" <-> "OE2" Residue "Q ASP 13": "OD1" <-> "OD2" Residue "Q PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 86": "OE1" <-> "OE2" Residue "Q ASP 144": "OD1" <-> "OD2" Residue "Q ASP 163": "OD1" <-> "OD2" Residue "Q GLU 164": "OE1" <-> "OE2" Residue "Q ASP 182": "OD1" <-> "OD2" Residue "Q ASP 189": "OD1" <-> "OD2" Residue "Q PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 214": "OE1" <-> "OE2" Residue "Q GLU 237": "OE1" <-> "OE2" Residue "Q GLU 243": "OE1" <-> "OE2" Residue "Q ASP 262": "OD1" <-> "OD2" Residue "Q TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 275": "OD1" <-> "OD2" Residue "Q PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 292": "OD1" <-> "OD2" Residue "Q GLU 316": "OE1" <-> "OE2" Residue "Q ASP 339": "OD1" <-> "OD2" Residue "Q TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 361": "OD1" <-> "OD2" Residue "Q GLU 366": "OE1" <-> "OE2" Residue "Q ASP 376": "OD1" <-> "OD2" Residue "Q GLU 381": "OE1" <-> "OE2" Residue "H ASP 13": "OD1" <-> "OD2" Residue "H PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 86": "OE1" <-> "OE2" Residue "H ASP 144": "OD1" <-> "OD2" Residue "H ASP 163": "OD1" <-> "OD2" Residue "H GLU 164": "OE1" <-> "OE2" Residue "H ASP 182": "OD1" <-> "OD2" Residue "H ASP 189": "OD1" <-> "OD2" Residue "H PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 214": "OE1" <-> "OE2" Residue "H GLU 237": "OE1" <-> "OE2" Residue "H GLU 243": "OE1" <-> "OE2" Residue "H ASP 262": "OD1" <-> "OD2" Residue "H TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 275": "OD1" <-> "OD2" Residue "H PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 292": "OD1" <-> "OD2" Residue "H GLU 316": "OE1" <-> "OE2" Residue "H ASP 339": "OD1" <-> "OD2" Residue "H TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 361": "OD1" <-> "OD2" Residue "H GLU 366": "OE1" <-> "OE2" Residue "H ASP 376": "OD1" <-> "OD2" Residue "H GLU 381": "OE1" <-> "OE2" Residue "L ASP 13": "OD1" <-> "OD2" Residue "L PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 86": "OE1" <-> "OE2" Residue "L ASP 144": "OD1" <-> "OD2" Residue "L ASP 163": "OD1" <-> "OD2" Residue "L GLU 164": "OE1" <-> "OE2" Residue "L ASP 182": "OD1" <-> "OD2" Residue "L ASP 189": "OD1" <-> "OD2" Residue "L PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 214": "OE1" <-> "OE2" Residue "L GLU 237": "OE1" <-> "OE2" Residue "L GLU 243": "OE1" <-> "OE2" Residue "L ASP 262": "OD1" <-> "OD2" Residue "L TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 275": "OD1" <-> "OD2" Residue "L PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 292": "OD1" <-> "OD2" Residue "L GLU 316": "OE1" <-> "OE2" Residue "L ASP 339": "OD1" <-> "OD2" Residue "L TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 361": "OD1" <-> "OD2" Residue "L GLU 366": "OE1" <-> "OE2" Residue "L ASP 376": "OD1" <-> "OD2" Residue "L GLU 381": "OE1" <-> "OE2" Residue "J ASP 13": "OD1" <-> "OD2" Residue "J PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 86": "OE1" <-> "OE2" Residue "J ASP 144": "OD1" <-> "OD2" Residue "J ASP 163": "OD1" <-> "OD2" Residue "J GLU 164": "OE1" <-> "OE2" Residue "J ASP 182": "OD1" <-> "OD2" Residue "J ASP 189": "OD1" <-> "OD2" Residue "J PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 214": "OE1" <-> "OE2" Residue "J GLU 237": "OE1" <-> "OE2" Residue "J GLU 243": "OE1" <-> "OE2" Residue "J ASP 262": "OD1" <-> "OD2" Residue "J TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 275": "OD1" <-> "OD2" Residue "J PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 292": "OD1" <-> "OD2" Residue "J GLU 316": "OE1" <-> "OE2" Residue "J ASP 339": "OD1" <-> "OD2" Residue "J TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 361": "OD1" <-> "OD2" Residue "J GLU 366": "OE1" <-> "OE2" Residue "J ASP 376": "OD1" <-> "OD2" Residue "J GLU 381": "OE1" <-> "OE2" Residue "P ASP 13": "OD1" <-> "OD2" Residue "P PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 86": "OE1" <-> "OE2" Residue "P ASP 144": "OD1" <-> "OD2" Residue "P ASP 163": "OD1" <-> "OD2" Residue "P GLU 164": "OE1" <-> "OE2" Residue "P ASP 182": "OD1" <-> "OD2" Residue "P ASP 189": "OD1" <-> "OD2" Residue "P PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 214": "OE1" <-> "OE2" Residue "P GLU 237": "OE1" <-> "OE2" Residue "P GLU 243": "OE1" <-> "OE2" Residue "P ASP 262": "OD1" <-> "OD2" Residue "P TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 275": "OD1" <-> "OD2" Residue "P PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 292": "OD1" <-> "OD2" Residue "P GLU 316": "OE1" <-> "OE2" Residue "P ASP 339": "OD1" <-> "OD2" Residue "P TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 361": "OD1" <-> "OD2" Residue "P GLU 366": "OE1" <-> "OE2" Residue "P ASP 376": "OD1" <-> "OD2" Residue "P GLU 381": "OE1" <-> "OE2" Residue "N ASP 13": "OD1" <-> "OD2" Residue "N PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 86": "OE1" <-> "OE2" Residue "N ASP 144": "OD1" <-> "OD2" Residue "N ASP 163": "OD1" <-> "OD2" Residue "N GLU 164": "OE1" <-> "OE2" Residue "N ASP 182": "OD1" <-> "OD2" Residue "N ASP 189": "OD1" <-> "OD2" Residue "N PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 214": "OE1" <-> "OE2" Residue "N GLU 237": "OE1" <-> "OE2" Residue "N GLU 243": "OE1" <-> "OE2" Residue "N ASP 262": "OD1" <-> "OD2" Residue "N TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 275": "OD1" <-> "OD2" Residue "N PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 292": "OD1" <-> "OD2" Residue "N GLU 316": "OE1" <-> "OE2" Residue "N ASP 339": "OD1" <-> "OD2" Residue "N TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 361": "OD1" <-> "OD2" Residue "N GLU 366": "OE1" <-> "OE2" Residue "N ASP 376": "OD1" <-> "OD2" Residue "N GLU 381": "OE1" <-> "OE2" Residue "R ASP 13": "OD1" <-> "OD2" Residue "R PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 86": "OE1" <-> "OE2" Residue "R ASP 144": "OD1" <-> "OD2" Residue "R ASP 163": "OD1" <-> "OD2" Residue "R GLU 164": "OE1" <-> "OE2" Residue "R ASP 182": "OD1" <-> "OD2" Residue "R ASP 189": "OD1" <-> "OD2" Residue "R PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 214": "OE1" <-> "OE2" Residue "R GLU 237": "OE1" <-> "OE2" Residue "R GLU 243": "OE1" <-> "OE2" Residue "R ASP 262": "OD1" <-> "OD2" Residue "R TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 275": "OD1" <-> "OD2" Residue "R PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 292": "OD1" <-> "OD2" Residue "R GLU 316": "OE1" <-> "OE2" Residue "R ASP 339": "OD1" <-> "OD2" Residue "R TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 361": "OD1" <-> "OD2" Residue "R GLU 366": "OE1" <-> "OE2" Residue "R ASP 376": "OD1" <-> "OD2" Residue "R GLU 381": "OE1" <-> "OE2" Residue "X ASP 13": "OD1" <-> "OD2" Residue "X PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 86": "OE1" <-> "OE2" Residue "X ASP 144": "OD1" <-> "OD2" Residue "X ASP 163": "OD1" <-> "OD2" Residue "X GLU 164": "OE1" <-> "OE2" Residue "X ASP 182": "OD1" <-> "OD2" Residue "X ASP 189": "OD1" <-> "OD2" Residue "X PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 214": "OE1" <-> "OE2" Residue "X GLU 237": "OE1" <-> "OE2" Residue "X GLU 243": "OE1" <-> "OE2" Residue "X ASP 262": "OD1" <-> "OD2" Residue "X TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 275": "OD1" <-> "OD2" Residue "X PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 292": "OD1" <-> "OD2" Residue "X GLU 316": "OE1" <-> "OE2" Residue "X ASP 339": "OD1" <-> "OD2" Residue "X TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 361": "OD1" <-> "OD2" Residue "X GLU 366": "OE1" <-> "OE2" Residue "X ASP 376": "OD1" <-> "OD2" Residue "X GLU 381": "OE1" <-> "OE2" Residue "d ASP 13": "OD1" <-> "OD2" Residue "d PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 86": "OE1" <-> "OE2" Residue "d ASP 144": "OD1" <-> "OD2" Residue "d ASP 163": "OD1" <-> "OD2" Residue "d GLU 164": "OE1" <-> "OE2" Residue "d ASP 182": "OD1" <-> "OD2" Residue "d ASP 189": "OD1" <-> "OD2" Residue "d PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 214": "OE1" <-> "OE2" Residue "d GLU 237": "OE1" <-> "OE2" Residue "d GLU 243": "OE1" <-> "OE2" Residue "d ASP 262": "OD1" <-> "OD2" Residue "d TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 275": "OD1" <-> "OD2" Residue "d PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 292": "OD1" <-> "OD2" Residue "d GLU 316": "OE1" <-> "OE2" Residue "d ASP 339": "OD1" <-> "OD2" Residue "d TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 361": "OD1" <-> "OD2" Residue "d GLU 366": "OE1" <-> "OE2" Residue "d ASP 376": "OD1" <-> "OD2" Residue "d GLU 381": "OE1" <-> "OE2" Residue "a ASP 13": "OD1" <-> "OD2" Residue "a PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 86": "OE1" <-> "OE2" Residue "a ASP 144": "OD1" <-> "OD2" Residue "a ASP 163": "OD1" <-> "OD2" Residue "a GLU 164": "OE1" <-> "OE2" Residue "a ASP 182": "OD1" <-> "OD2" Residue "a ASP 189": "OD1" <-> "OD2" Residue "a PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 214": "OE1" <-> "OE2" Residue "a GLU 237": "OE1" <-> "OE2" Residue "a GLU 243": "OE1" <-> "OE2" Residue "a ASP 262": "OD1" <-> "OD2" Residue "a TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 275": "OD1" <-> "OD2" Residue "a PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 292": "OD1" <-> "OD2" Residue "a GLU 316": "OE1" <-> "OE2" Residue "a ASP 339": "OD1" <-> "OD2" Residue "a TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 361": "OD1" <-> "OD2" Residue "a GLU 366": "OE1" <-> "OE2" Residue "a ASP 376": "OD1" <-> "OD2" Residue "a GLU 381": "OE1" <-> "OE2" Residue "j ASP 13": "OD1" <-> "OD2" Residue "j PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 86": "OE1" <-> "OE2" Residue "j ASP 144": "OD1" <-> "OD2" Residue "j ASP 163": "OD1" <-> "OD2" Residue "j GLU 164": "OE1" <-> "OE2" Residue "j ASP 182": "OD1" <-> "OD2" Residue "j ASP 189": "OD1" <-> "OD2" Residue "j PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 214": "OE1" <-> "OE2" Residue "j GLU 237": "OE1" <-> "OE2" Residue "j GLU 243": "OE1" <-> "OE2" Residue "j ASP 262": "OD1" <-> "OD2" Residue "j TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 275": "OD1" <-> "OD2" Residue "j PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 292": "OD1" <-> "OD2" Residue "j GLU 316": "OE1" <-> "OE2" Residue "j ASP 339": "OD1" <-> "OD2" Residue "j TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 361": "OD1" <-> "OD2" Residue "j GLU 366": "OE1" <-> "OE2" Residue "j ASP 376": "OD1" <-> "OD2" Residue "j GLU 381": "OE1" <-> "OE2" Residue "g ASP 13": "OD1" <-> "OD2" Residue "g PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 86": "OE1" <-> "OE2" Residue "g ASP 144": "OD1" <-> "OD2" Residue "g ASP 163": "OD1" <-> "OD2" Residue "g GLU 164": "OE1" <-> "OE2" Residue "g ASP 182": "OD1" <-> "OD2" Residue "g ASP 189": "OD1" <-> "OD2" Residue "g PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 214": "OE1" <-> "OE2" Residue "g GLU 237": "OE1" <-> "OE2" Residue "g GLU 243": "OE1" <-> "OE2" Residue "g ASP 262": "OD1" <-> "OD2" Residue "g TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 275": "OD1" <-> "OD2" Residue "g PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 292": "OD1" <-> "OD2" Residue "g GLU 316": "OE1" <-> "OE2" Residue "g ASP 339": "OD1" <-> "OD2" Residue "g TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 361": "OD1" <-> "OD2" Residue "g GLU 366": "OE1" <-> "OE2" Residue "g ASP 376": "OD1" <-> "OD2" Residue "g GLU 381": "OE1" <-> "OE2" Residue "m ASP 13": "OD1" <-> "OD2" Residue "m PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 86": "OE1" <-> "OE2" Residue "m ASP 144": "OD1" <-> "OD2" Residue "m ASP 163": "OD1" <-> "OD2" Residue "m GLU 164": "OE1" <-> "OE2" Residue "m ASP 182": "OD1" <-> "OD2" Residue "m ASP 189": "OD1" <-> "OD2" Residue "m PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 214": "OE1" <-> "OE2" Residue "m GLU 237": "OE1" <-> "OE2" Residue "m GLU 243": "OE1" <-> "OE2" Residue "m ASP 262": "OD1" <-> "OD2" Residue "m TYR 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 275": "OD1" <-> "OD2" Residue "m PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 292": "OD1" <-> "OD2" Residue "m GLU 316": "OE1" <-> "OE2" Residue "m ASP 339": "OD1" <-> "OD2" Residue "m TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 361": "OD1" <-> "OD2" Residue "m GLU 366": "OE1" <-> "OE2" Residue "m ASP 376": "OD1" <-> "OD2" Residue "m GLU 381": "OE1" <-> "OE2" Residue "U PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 22": "OD1" <-> "OD2" Residue "U TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 50": "OD1" <-> "OD2" Residue "U GLU 57": "OE1" <-> "OE2" Residue "U PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 68": "OE1" <-> "OE2" Residue "U PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 137": "OD1" <-> "OD2" Residue "U GLU 143": "OE1" <-> "OE2" Residue "U ASP 165": "OD1" <-> "OD2" Residue "T PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 22": "OD1" <-> "OD2" Residue "T TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 50": "OD1" <-> "OD2" Residue "T GLU 57": "OE1" <-> "OE2" Residue "T PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 68": "OE1" <-> "OE2" Residue "T PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 137": "OD1" <-> "OD2" Residue "T GLU 143": "OE1" <-> "OE2" Residue "T ASP 165": "OD1" <-> "OD2" Residue "W PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 22": "OD1" <-> "OD2" Residue "W TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 50": "OD1" <-> "OD2" Residue "W GLU 57": "OE1" <-> "OE2" Residue "W PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 68": "OE1" <-> "OE2" Residue "W PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 137": "OD1" <-> "OD2" Residue "W GLU 143": "OE1" <-> "OE2" Residue "W ASP 165": "OD1" <-> "OD2" Residue "V PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 22": "OD1" <-> "OD2" Residue "V TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 50": "OD1" <-> "OD2" Residue "V GLU 57": "OE1" <-> "OE2" Residue "V PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 68": "OE1" <-> "OE2" Residue "V PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 137": "OD1" <-> "OD2" Residue "V GLU 143": "OE1" <-> "OE2" Residue "V ASP 165": "OD1" <-> "OD2" Residue "Z PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 22": "OD1" <-> "OD2" Residue "Z TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 50": "OD1" <-> "OD2" Residue "Z GLU 57": "OE1" <-> "OE2" Residue "Z PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 68": "OE1" <-> "OE2" Residue "Z PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 137": "OD1" <-> "OD2" Residue "Z GLU 143": "OE1" <-> "OE2" Residue "Z ASP 165": "OD1" <-> "OD2" Residue "Y PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 22": "OD1" <-> "OD2" Residue "Y TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 50": "OD1" <-> "OD2" Residue "Y GLU 57": "OE1" <-> "OE2" Residue "Y PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 68": "OE1" <-> "OE2" Residue "Y PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 137": "OD1" <-> "OD2" Residue "Y GLU 143": "OE1" <-> "OE2" Residue "Y ASP 165": "OD1" <-> "OD2" Residue "e PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 22": "OD1" <-> "OD2" Residue "e TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 50": "OD1" <-> "OD2" Residue "e GLU 57": "OE1" <-> "OE2" Residue "e PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 68": "OE1" <-> "OE2" Residue "e PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 137": "OD1" <-> "OD2" Residue "e GLU 143": "OE1" <-> "OE2" Residue "e ASP 165": "OD1" <-> "OD2" Residue "b PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 22": "OD1" <-> "OD2" Residue "b TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 50": "OD1" <-> "OD2" Residue "b GLU 57": "OE1" <-> "OE2" Residue "b PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 68": "OE1" <-> "OE2" Residue "b PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 137": "OD1" <-> "OD2" Residue "b GLU 143": "OE1" <-> "OE2" Residue "b ASP 165": "OD1" <-> "OD2" Residue "k PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 22": "OD1" <-> "OD2" Residue "k TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 50": "OD1" <-> "OD2" Residue "k GLU 57": "OE1" <-> "OE2" Residue "k PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 68": "OE1" <-> "OE2" Residue "k PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 137": "OD1" <-> "OD2" Residue "k GLU 143": "OE1" <-> "OE2" Residue "k ASP 165": "OD1" <-> "OD2" Residue "h PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 22": "OD1" <-> "OD2" Residue "h TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 50": "OD1" <-> "OD2" Residue "h GLU 57": "OE1" <-> "OE2" Residue "h PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 68": "OE1" <-> "OE2" Residue "h PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 137": "OD1" <-> "OD2" Residue "h GLU 143": "OE1" <-> "OE2" Residue "h ASP 165": "OD1" <-> "OD2" Residue "n PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 22": "OD1" <-> "OD2" Residue "n TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 50": "OD1" <-> "OD2" Residue "n GLU 57": "OE1" <-> "OE2" Residue "n PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 68": "OE1" <-> "OE2" Residue "n PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ASP 137": "OD1" <-> "OD2" Residue "n GLU 143": "OE1" <-> "OE2" Residue "n ASP 165": "OD1" <-> "OD2" Residue "c PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 22": "OD1" <-> "OD2" Residue "c TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 50": "OD1" <-> "OD2" Residue "c GLU 57": "OE1" <-> "OE2" Residue "c PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 68": "OE1" <-> "OE2" Residue "c PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 137": "OD1" <-> "OD2" Residue "c GLU 143": "OE1" <-> "OE2" Residue "c ASP 165": "OD1" <-> "OD2" Residue "i PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 22": "OD1" <-> "OD2" Residue "i TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 50": "OD1" <-> "OD2" Residue "i GLU 57": "OE1" <-> "OE2" Residue "i PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 68": "OE1" <-> "OE2" Residue "i PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 137": "OD1" <-> "OD2" Residue "i GLU 143": "OE1" <-> "OE2" Residue "i ASP 165": "OD1" <-> "OD2" Residue "f PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 22": "OD1" <-> "OD2" Residue "f TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 50": "OD1" <-> "OD2" Residue "f GLU 57": "OE1" <-> "OE2" Residue "f PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 68": "OE1" <-> "OE2" Residue "f PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 137": "OD1" <-> "OD2" Residue "f GLU 143": "OE1" <-> "OE2" Residue "f ASP 165": "OD1" <-> "OD2" Residue "o PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 22": "OD1" <-> "OD2" Residue "o TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 50": "OD1" <-> "OD2" Residue "o GLU 57": "OE1" <-> "OE2" Residue "o PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 68": "OE1" <-> "OE2" Residue "o PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ASP 137": "OD1" <-> "OD2" Residue "o GLU 143": "OE1" <-> "OE2" Residue "o ASP 165": "OD1" <-> "OD2" Residue "l PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 22": "OD1" <-> "OD2" Residue "l TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 50": "OD1" <-> "OD2" Residue "l GLU 57": "OE1" <-> "OE2" Residue "l PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 68": "OE1" <-> "OE2" Residue "l PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 137": "OD1" <-> "OD2" Residue "l GLU 143": "OE1" <-> "OE2" Residue "l ASP 165": "OD1" <-> "OD2" Residue "p PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 22": "OD1" <-> "OD2" Residue "p TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 50": "OD1" <-> "OD2" Residue "p GLU 57": "OE1" <-> "OE2" Residue "p PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 68": "OE1" <-> "OE2" Residue "p PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ASP 137": "OD1" <-> "OD2" Residue "p GLU 143": "OE1" <-> "OE2" Residue "p ASP 165": "OD1" <-> "OD2" Residue "q PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 22": "OD1" <-> "OD2" Residue "q TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 50": "OD1" <-> "OD2" Residue "q GLU 57": "OE1" <-> "OE2" Residue "q PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 68": "OE1" <-> "OE2" Residue "q PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 137": "OD1" <-> "OD2" Residue "q GLU 143": "OE1" <-> "OE2" Residue "q ASP 165": "OD1" <-> "OD2" Residue "s PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 22": "OD1" <-> "OD2" Residue "s TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 50": "OD1" <-> "OD2" Residue "s GLU 57": "OE1" <-> "OE2" Residue "s PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 68": "OE1" <-> "OE2" Residue "s PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 137": "OD1" <-> "OD2" Residue "s GLU 143": "OE1" <-> "OE2" Residue "s ASP 165": "OD1" <-> "OD2" Residue "r PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 22": "OD1" <-> "OD2" Residue "r TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 50": "OD1" <-> "OD2" Residue "r GLU 57": "OE1" <-> "OE2" Residue "r PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 68": "OE1" <-> "OE2" Residue "r PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 137": "OD1" <-> "OD2" Residue "r GLU 143": "OE1" <-> "OE2" Residue "r ASP 165": "OD1" <-> "OD2" Residue "u PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 22": "OD1" <-> "OD2" Residue "u TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 50": "OD1" <-> "OD2" Residue "u GLU 57": "OE1" <-> "OE2" Residue "u PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u GLU 68": "OE1" <-> "OE2" Residue "u PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 137": "OD1" <-> "OD2" Residue "u GLU 143": "OE1" <-> "OE2" Residue "u ASP 165": "OD1" <-> "OD2" Residue "t PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 22": "OD1" <-> "OD2" Residue "t TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 50": "OD1" <-> "OD2" Residue "t GLU 57": "OE1" <-> "OE2" Residue "t PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 68": "OE1" <-> "OE2" Residue "t PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 137": "OD1" <-> "OD2" Residue "t GLU 143": "OE1" <-> "OE2" Residue "t ASP 165": "OD1" <-> "OD2" Residue "v PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 22": "OD1" <-> "OD2" Residue "v TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 50": "OD1" <-> "OD2" Residue "v GLU 57": "OE1" <-> "OE2" Residue "v PHE 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 68": "OE1" <-> "OE2" Residue "v PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 137": "OD1" <-> "OD2" Residue "v GLU 143": "OE1" <-> "OE2" Residue "v ASP 165": "OD1" <-> "OD2" Time to flip residues: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4553/modules/chem_data/mon_lib" Total number of atoms: 99648 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "S" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "B" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "C" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "D" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "E" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "F" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "G" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "K" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "I" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "O" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "M" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "Q" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "H" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "L" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "J" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "P" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "N" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "R" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "X" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "d" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "a" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "j" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "g" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "m" Number of atoms: 2897 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 2897 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 368} Chain: "U" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "T" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "W" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "V" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "Z" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "Y" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "e" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "b" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "k" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "h" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "n" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "c" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "i" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "f" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "o" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "l" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "p" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "q" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "s" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "r" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "u" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "t" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Chain: "v" Number of atoms: 1255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 166, 1255 Classifications: {'peptide': 166} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 158} Time building chain proxies: 40.39, per 1000 atoms: 0.41 Number of scatterers: 99648 At special positions: 0 Unit cell: (193.2, 193.2, 217.488, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 288 16.00 O 19200 8.00 N 17280 7.00 C 62880 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.02 Conformation dependent library (CDL) restraints added in 11.1 seconds 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 24144 Finding SS restraints... Secondary structure from input PDB file: 384 helices and 216 sheets defined 28.7% alpha, 12.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.57 Creating SS restraints... Processing helix chain 'A' and resid 51 through 59 Processing helix chain 'A' and resid 63 through 74 Processing helix chain 'A' and resid 90 through 100 Processing helix chain 'A' and resid 109 through 115 Processing helix chain 'A' and resid 116 through 121 Processing helix chain 'A' and resid 136 through 149 Processing helix chain 'A' and resid 163 through 171 Processing helix chain 'A' and resid 200 through 214 Processing helix chain 'A' and resid 245 through 251 Processing helix chain 'A' and resid 275 through 279 Processing helix chain 'A' and resid 280 through 296 removed outlier: 4.242A pdb=" N MET A 291 " --> pdb=" O MET A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 302 Processing helix chain 'A' and resid 309 through 328 Processing helix chain 'A' and resid 344 through 350 Processing helix chain 'S' and resid 69 through 73 Processing helix chain 'S' and resid 159 through 167 removed outlier: 3.875A pdb=" N ASN S 164 " --> pdb=" O ALA S 160 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP S 165 " --> pdb=" O GLY S 161 " (cutoff:3.500A) Processing helix chain 'B' and resid 51 through 59 Processing helix chain 'B' and resid 63 through 74 Processing helix chain 'B' and resid 90 through 100 Processing helix chain 'B' and resid 109 through 115 Processing helix chain 'B' and resid 116 through 121 Processing helix chain 'B' and resid 136 through 149 Processing helix chain 'B' and resid 163 through 171 Processing helix chain 'B' and resid 200 through 214 Processing helix chain 'B' and resid 245 through 251 Processing helix chain 'B' and resid 275 through 279 Processing helix chain 'B' and resid 280 through 296 removed outlier: 4.220A pdb=" N MET B 291 " --> pdb=" O MET B 287 " (cutoff:3.500A) Processing helix chain 'B' and resid 298 through 302 Processing helix chain 'B' and resid 309 through 328 Processing helix chain 'B' and resid 344 through 350 Processing helix chain 'C' and resid 51 through 59 Processing helix chain 'C' and resid 63 through 74 Processing helix chain 'C' and resid 90 through 100 Processing helix chain 'C' and resid 109 through 115 Processing helix chain 'C' and resid 116 through 121 Processing helix chain 'C' and resid 136 through 149 Processing helix chain 'C' and resid 163 through 171 Processing helix chain 'C' and resid 200 through 214 Processing helix chain 'C' and resid 245 through 251 Processing helix chain 'C' and resid 275 through 279 Processing helix chain 'C' and resid 280 through 296 removed outlier: 4.224A pdb=" N MET C 291 " --> pdb=" O MET C 287 " (cutoff:3.500A) Processing helix chain 'C' and resid 298 through 302 Processing helix chain 'C' and resid 309 through 328 Processing helix chain 'C' and resid 344 through 350 Processing helix chain 'D' and resid 51 through 59 Processing helix chain 'D' and resid 63 through 74 Processing helix chain 'D' and resid 90 through 100 Processing helix chain 'D' and resid 109 through 115 Processing helix chain 'D' and resid 116 through 121 Processing helix chain 'D' and resid 136 through 149 Processing helix chain 'D' and resid 163 through 171 Processing helix chain 'D' and resid 200 through 214 Processing helix chain 'D' and resid 245 through 251 Processing helix chain 'D' and resid 275 through 279 Processing helix chain 'D' and resid 280 through 296 removed outlier: 4.243A pdb=" N MET D 291 " --> pdb=" O MET D 287 " (cutoff:3.500A) Processing helix chain 'D' and resid 298 through 302 Processing helix chain 'D' and resid 309 through 328 Processing helix chain 'D' and resid 344 through 350 Processing helix chain 'E' and resid 51 through 59 Processing helix chain 'E' and resid 63 through 74 Processing helix chain 'E' and resid 90 through 100 Processing helix chain 'E' and resid 109 through 115 Processing helix chain 'E' and resid 116 through 121 Processing helix chain 'E' and resid 136 through 149 Processing helix chain 'E' and resid 163 through 171 Processing helix chain 'E' and resid 200 through 214 Processing helix chain 'E' and resid 245 through 251 Processing helix chain 'E' and resid 275 through 279 Processing helix chain 'E' and resid 280 through 296 removed outlier: 4.219A pdb=" N MET E 291 " --> pdb=" O MET E 287 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 302 Processing helix chain 'E' and resid 309 through 328 Processing helix chain 'E' and resid 344 through 350 Processing helix chain 'F' and resid 51 through 59 Processing helix chain 'F' and resid 63 through 74 Processing helix chain 'F' and resid 90 through 100 Processing helix chain 'F' and resid 109 through 115 Processing helix chain 'F' and resid 116 through 121 Processing helix chain 'F' and resid 136 through 149 Processing helix chain 'F' and resid 163 through 171 Processing helix chain 'F' and resid 200 through 214 Processing helix chain 'F' and resid 245 through 251 Processing helix chain 'F' and resid 275 through 279 Processing helix chain 'F' and resid 280 through 296 removed outlier: 4.242A pdb=" N MET F 291 " --> pdb=" O MET F 287 " (cutoff:3.500A) Processing helix chain 'F' and resid 298 through 302 Processing helix chain 'F' and resid 309 through 328 Processing helix chain 'F' and resid 344 through 350 Processing helix chain 'G' and resid 51 through 59 Processing helix chain 'G' and resid 63 through 74 Processing helix chain 'G' and resid 90 through 100 Processing helix chain 'G' and resid 109 through 115 Processing helix chain 'G' and resid 116 through 121 Processing helix chain 'G' and resid 136 through 149 Processing helix chain 'G' and resid 163 through 171 Processing helix chain 'G' and resid 200 through 214 Processing helix chain 'G' and resid 245 through 251 Processing helix chain 'G' and resid 275 through 279 Processing helix chain 'G' and resid 280 through 296 removed outlier: 4.240A pdb=" N MET G 291 " --> pdb=" O MET G 287 " (cutoff:3.500A) Processing helix chain 'G' and resid 298 through 302 Processing helix chain 'G' and resid 309 through 328 Processing helix chain 'G' and resid 344 through 350 Processing helix chain 'K' and resid 51 through 59 Processing helix chain 'K' and resid 63 through 74 Processing helix chain 'K' and resid 90 through 100 Processing helix chain 'K' and resid 109 through 115 Processing helix chain 'K' and resid 116 through 121 Processing helix chain 'K' and resid 136 through 149 Processing helix chain 'K' and resid 163 through 171 Processing helix chain 'K' and resid 200 through 214 Processing helix chain 'K' and resid 245 through 251 Processing helix chain 'K' and resid 275 through 279 Processing helix chain 'K' and resid 280 through 296 removed outlier: 4.221A pdb=" N MET K 291 " --> pdb=" O MET K 287 " (cutoff:3.500A) Processing helix chain 'K' and resid 298 through 302 Processing helix chain 'K' and resid 309 through 328 Processing helix chain 'K' and resid 344 through 350 Processing helix chain 'I' and resid 51 through 59 Processing helix chain 'I' and resid 63 through 74 Processing helix chain 'I' and resid 90 through 100 Processing helix chain 'I' and resid 109 through 115 Processing helix chain 'I' and resid 116 through 121 Processing helix chain 'I' and resid 136 through 149 Processing helix chain 'I' and resid 163 through 171 Processing helix chain 'I' and resid 200 through 214 Processing helix chain 'I' and resid 245 through 251 Processing helix chain 'I' and resid 275 through 279 Processing helix chain 'I' and resid 280 through 296 removed outlier: 4.241A pdb=" N MET I 291 " --> pdb=" O MET I 287 " (cutoff:3.500A) Processing helix chain 'I' and resid 298 through 302 Processing helix chain 'I' and resid 309 through 328 Processing helix chain 'I' and resid 344 through 350 Processing helix chain 'O' and resid 51 through 59 Processing helix chain 'O' and resid 63 through 74 Processing helix chain 'O' and resid 90 through 100 Processing helix chain 'O' and resid 109 through 115 Processing helix chain 'O' and resid 116 through 121 Processing helix chain 'O' and resid 136 through 149 Processing helix chain 'O' and resid 163 through 171 Processing helix chain 'O' and resid 200 through 214 Processing helix chain 'O' and resid 245 through 251 Processing helix chain 'O' and resid 275 through 279 Processing helix chain 'O' and resid 280 through 296 removed outlier: 4.220A pdb=" N MET O 291 " --> pdb=" O MET O 287 " (cutoff:3.500A) Processing helix chain 'O' and resid 298 through 302 Processing helix chain 'O' and resid 309 through 328 Processing helix chain 'O' and resid 344 through 350 Processing helix chain 'M' and resid 51 through 59 Processing helix chain 'M' and resid 63 through 74 Processing helix chain 'M' and resid 90 through 100 Processing helix chain 'M' and resid 109 through 115 Processing helix chain 'M' and resid 116 through 121 Processing helix chain 'M' and resid 136 through 149 Processing helix chain 'M' and resid 163 through 171 Processing helix chain 'M' and resid 200 through 214 Processing helix chain 'M' and resid 245 through 251 Processing helix chain 'M' and resid 275 through 279 Processing helix chain 'M' and resid 280 through 296 removed outlier: 4.221A pdb=" N MET M 291 " --> pdb=" O MET M 287 " (cutoff:3.500A) Processing helix chain 'M' and resid 298 through 302 Processing helix chain 'M' and resid 309 through 328 Processing helix chain 'M' and resid 344 through 350 Processing helix chain 'Q' and resid 51 through 59 Processing helix chain 'Q' and resid 63 through 74 Processing helix chain 'Q' and resid 90 through 100 Processing helix chain 'Q' and resid 109 through 115 Processing helix chain 'Q' and resid 116 through 121 Processing helix chain 'Q' and resid 136 through 149 Processing helix chain 'Q' and resid 163 through 171 Processing helix chain 'Q' and resid 200 through 214 Processing helix chain 'Q' and resid 245 through 251 Processing helix chain 'Q' and resid 275 through 279 Processing helix chain 'Q' and resid 280 through 296 removed outlier: 4.218A pdb=" N MET Q 291 " --> pdb=" O MET Q 287 " (cutoff:3.500A) Processing helix chain 'Q' and resid 298 through 302 Processing helix chain 'Q' and resid 309 through 328 Processing helix chain 'Q' and resid 344 through 350 Processing helix chain 'H' and resid 51 through 59 Processing helix chain 'H' and resid 63 through 74 Processing helix chain 'H' and resid 90 through 100 Processing helix chain 'H' and resid 109 through 115 Processing helix chain 'H' and resid 116 through 121 Processing helix chain 'H' and resid 136 through 149 Processing helix chain 'H' and resid 163 through 171 Processing helix chain 'H' and resid 200 through 214 Processing helix chain 'H' and resid 245 through 251 Processing helix chain 'H' and resid 275 through 279 Processing helix chain 'H' and resid 280 through 296 removed outlier: 4.224A pdb=" N MET H 291 " --> pdb=" O MET H 287 " (cutoff:3.500A) Processing helix chain 'H' and resid 298 through 302 Processing helix chain 'H' and resid 309 through 328 Processing helix chain 'H' and resid 344 through 350 Processing helix chain 'L' and resid 51 through 59 Processing helix chain 'L' and resid 63 through 74 Processing helix chain 'L' and resid 90 through 100 Processing helix chain 'L' and resid 109 through 115 Processing helix chain 'L' and resid 116 through 121 Processing helix chain 'L' and resid 136 through 149 Processing helix chain 'L' and resid 163 through 171 Processing helix chain 'L' and resid 200 through 214 Processing helix chain 'L' and resid 245 through 251 Processing helix chain 'L' and resid 275 through 279 Processing helix chain 'L' and resid 280 through 296 removed outlier: 4.243A pdb=" N MET L 291 " --> pdb=" O MET L 287 " (cutoff:3.500A) Processing helix chain 'L' and resid 298 through 302 Processing helix chain 'L' and resid 309 through 328 Processing helix chain 'L' and resid 344 through 350 Processing helix chain 'J' and resid 51 through 59 Processing helix chain 'J' and resid 63 through 74 Processing helix chain 'J' and resid 90 through 100 Processing helix chain 'J' and resid 109 through 115 Processing helix chain 'J' and resid 116 through 121 Processing helix chain 'J' and resid 136 through 149 Processing helix chain 'J' and resid 163 through 171 Processing helix chain 'J' and resid 200 through 214 Processing helix chain 'J' and resid 245 through 251 Processing helix chain 'J' and resid 275 through 279 Processing helix chain 'J' and resid 280 through 296 removed outlier: 4.220A pdb=" N MET J 291 " --> pdb=" O MET J 287 " (cutoff:3.500A) Processing helix chain 'J' and resid 298 through 302 Processing helix chain 'J' and resid 309 through 328 Processing helix chain 'J' and resid 344 through 350 Processing helix chain 'P' and resid 51 through 59 Processing helix chain 'P' and resid 63 through 74 Processing helix chain 'P' and resid 90 through 100 Processing helix chain 'P' and resid 109 through 115 Processing helix chain 'P' and resid 116 through 121 Processing helix chain 'P' and resid 136 through 149 Processing helix chain 'P' and resid 163 through 171 Processing helix chain 'P' and resid 200 through 214 Processing helix chain 'P' and resid 245 through 251 Processing helix chain 'P' and resid 275 through 279 Processing helix chain 'P' and resid 280 through 296 removed outlier: 4.219A pdb=" N MET P 291 " --> pdb=" O MET P 287 " (cutoff:3.500A) Processing helix chain 'P' and resid 298 through 302 Processing helix chain 'P' and resid 309 through 328 Processing helix chain 'P' and resid 344 through 350 Processing helix chain 'N' and resid 51 through 59 Processing helix chain 'N' and resid 63 through 74 Processing helix chain 'N' and resid 90 through 100 Processing helix chain 'N' and resid 109 through 115 Processing helix chain 'N' and resid 116 through 121 Processing helix chain 'N' and resid 136 through 149 Processing helix chain 'N' and resid 163 through 171 Processing helix chain 'N' and resid 200 through 214 Processing helix chain 'N' and resid 245 through 251 Processing helix chain 'N' and resid 275 through 279 Processing helix chain 'N' and resid 280 through 296 removed outlier: 4.240A pdb=" N MET N 291 " --> pdb=" O MET N 287 " (cutoff:3.500A) Processing helix chain 'N' and resid 298 through 302 Processing helix chain 'N' and resid 309 through 328 Processing helix chain 'N' and resid 344 through 350 Processing helix chain 'R' and resid 51 through 59 Processing helix chain 'R' and resid 63 through 74 Processing helix chain 'R' and resid 90 through 100 Processing helix chain 'R' and resid 109 through 115 Processing helix chain 'R' and resid 116 through 121 Processing helix chain 'R' and resid 136 through 149 Processing helix chain 'R' and resid 163 through 171 Processing helix chain 'R' and resid 200 through 214 Processing helix chain 'R' and resid 245 through 251 Processing helix chain 'R' and resid 275 through 279 Processing helix chain 'R' and resid 280 through 296 removed outlier: 4.240A pdb=" N MET R 291 " --> pdb=" O MET R 287 " (cutoff:3.500A) Processing helix chain 'R' and resid 298 through 302 Processing helix chain 'R' and resid 309 through 328 Processing helix chain 'R' and resid 344 through 350 Processing helix chain 'X' and resid 51 through 59 Processing helix chain 'X' and resid 63 through 74 Processing helix chain 'X' and resid 90 through 100 Processing helix chain 'X' and resid 109 through 115 Processing helix chain 'X' and resid 116 through 121 Processing helix chain 'X' and resid 136 through 149 Processing helix chain 'X' and resid 163 through 171 Processing helix chain 'X' and resid 200 through 214 Processing helix chain 'X' and resid 245 through 251 Processing helix chain 'X' and resid 275 through 279 Processing helix chain 'X' and resid 280 through 296 removed outlier: 4.229A pdb=" N MET X 291 " --> pdb=" O MET X 287 " (cutoff:3.500A) Processing helix chain 'X' and resid 298 through 302 Processing helix chain 'X' and resid 309 through 328 Processing helix chain 'X' and resid 344 through 350 Processing helix chain 'd' and resid 51 through 59 Processing helix chain 'd' and resid 63 through 74 Processing helix chain 'd' and resid 90 through 100 Processing helix chain 'd' and resid 109 through 115 Processing helix chain 'd' and resid 116 through 121 Processing helix chain 'd' and resid 136 through 149 Processing helix chain 'd' and resid 163 through 171 Processing helix chain 'd' and resid 200 through 214 Processing helix chain 'd' and resid 245 through 251 Processing helix chain 'd' and resid 275 through 279 Processing helix chain 'd' and resid 280 through 296 removed outlier: 4.246A pdb=" N MET d 291 " --> pdb=" O MET d 287 " (cutoff:3.500A) Processing helix chain 'd' and resid 298 through 302 Processing helix chain 'd' and resid 309 through 328 Processing helix chain 'd' and resid 344 through 350 Processing helix chain 'a' and resid 51 through 59 Processing helix chain 'a' and resid 63 through 74 Processing helix chain 'a' and resid 90 through 100 Processing helix chain 'a' and resid 109 through 115 Processing helix chain 'a' and resid 116 through 121 Processing helix chain 'a' and resid 136 through 149 Processing helix chain 'a' and resid 163 through 171 Processing helix chain 'a' and resid 200 through 214 Processing helix chain 'a' and resid 245 through 251 Processing helix chain 'a' and resid 275 through 279 Processing helix chain 'a' and resid 280 through 296 removed outlier: 4.248A pdb=" N MET a 291 " --> pdb=" O MET a 287 " (cutoff:3.500A) Processing helix chain 'a' and resid 298 through 302 Processing helix chain 'a' and resid 309 through 328 Processing helix chain 'a' and resid 344 through 350 Processing helix chain 'j' and resid 51 through 59 Processing helix chain 'j' and resid 63 through 74 Processing helix chain 'j' and resid 90 through 100 Processing helix chain 'j' and resid 109 through 115 Processing helix chain 'j' and resid 116 through 121 Processing helix chain 'j' and resid 136 through 149 Processing helix chain 'j' and resid 163 through 171 Processing helix chain 'j' and resid 200 through 214 Processing helix chain 'j' and resid 245 through 251 Processing helix chain 'j' and resid 275 through 279 Processing helix chain 'j' and resid 280 through 296 removed outlier: 4.249A pdb=" N MET j 291 " --> pdb=" O MET j 287 " (cutoff:3.500A) Processing helix chain 'j' and resid 298 through 302 Processing helix chain 'j' and resid 309 through 328 Processing helix chain 'j' and resid 344 through 350 Processing helix chain 'g' and resid 51 through 59 Processing helix chain 'g' and resid 63 through 74 Processing helix chain 'g' and resid 90 through 100 Processing helix chain 'g' and resid 109 through 115 Processing helix chain 'g' and resid 116 through 121 Processing helix chain 'g' and resid 136 through 149 Processing helix chain 'g' and resid 163 through 171 Processing helix chain 'g' and resid 200 through 214 Processing helix chain 'g' and resid 245 through 251 Processing helix chain 'g' and resid 275 through 279 Processing helix chain 'g' and resid 280 through 296 removed outlier: 4.246A pdb=" N MET g 291 " --> pdb=" O MET g 287 " (cutoff:3.500A) Processing helix chain 'g' and resid 298 through 302 Processing helix chain 'g' and resid 309 through 328 Processing helix chain 'g' and resid 344 through 350 Processing helix chain 'm' and resid 51 through 59 Processing helix chain 'm' and resid 63 through 74 Processing helix chain 'm' and resid 90 through 100 Processing helix chain 'm' and resid 109 through 115 Processing helix chain 'm' and resid 116 through 121 Processing helix chain 'm' and resid 136 through 149 Processing helix chain 'm' and resid 163 through 171 Processing helix chain 'm' and resid 200 through 214 Processing helix chain 'm' and resid 245 through 251 Processing helix chain 'm' and resid 275 through 279 Processing helix chain 'm' and resid 280 through 296 removed outlier: 4.226A pdb=" N MET m 291 " --> pdb=" O MET m 287 " (cutoff:3.500A) Processing helix chain 'm' and resid 298 through 302 Processing helix chain 'm' and resid 309 through 328 Processing helix chain 'm' and resid 344 through 350 Processing helix chain 'U' and resid 69 through 73 Processing helix chain 'U' and resid 159 through 167 removed outlier: 3.872A pdb=" N ASN U 164 " --> pdb=" O ALA U 160 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ASP U 165 " --> pdb=" O GLY U 161 " (cutoff:3.500A) Processing helix chain 'T' and resid 69 through 73 Processing helix chain 'T' and resid 159 through 167 removed outlier: 3.871A pdb=" N ASN T 164 " --> pdb=" O ALA T 160 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP T 165 " --> pdb=" O GLY T 161 " (cutoff:3.500A) Processing helix chain 'W' and resid 69 through 73 Processing helix chain 'W' and resid 159 through 167 removed outlier: 3.875A pdb=" N ASN W 164 " --> pdb=" O ALA W 160 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP W 165 " --> pdb=" O GLY W 161 " (cutoff:3.500A) Processing helix chain 'V' and resid 69 through 73 Processing helix chain 'V' and resid 159 through 167 removed outlier: 3.873A pdb=" N ASN V 164 " --> pdb=" O ALA V 160 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP V 165 " --> pdb=" O GLY V 161 " (cutoff:3.500A) Processing helix chain 'Z' and resid 69 through 73 Processing helix chain 'Z' and resid 159 through 167 removed outlier: 3.873A pdb=" N ASN Z 164 " --> pdb=" O ALA Z 160 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP Z 165 " --> pdb=" O GLY Z 161 " (cutoff:3.500A) Processing helix chain 'Y' and resid 69 through 73 Processing helix chain 'Y' and resid 159 through 167 removed outlier: 3.874A pdb=" N ASN Y 164 " --> pdb=" O ALA Y 160 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP Y 165 " --> pdb=" O GLY Y 161 " (cutoff:3.500A) Processing helix chain 'e' and resid 69 through 73 Processing helix chain 'e' and resid 159 through 167 removed outlier: 3.874A pdb=" N ASN e 164 " --> pdb=" O ALA e 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP e 165 " --> pdb=" O GLY e 161 " (cutoff:3.500A) Processing helix chain 'b' and resid 69 through 73 Processing helix chain 'b' and resid 159 through 167 removed outlier: 3.871A pdb=" N ASN b 164 " --> pdb=" O ALA b 160 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP b 165 " --> pdb=" O GLY b 161 " (cutoff:3.500A) Processing helix chain 'k' and resid 69 through 73 Processing helix chain 'k' and resid 159 through 167 removed outlier: 3.873A pdb=" N ASN k 164 " --> pdb=" O ALA k 160 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASP k 165 " --> pdb=" O GLY k 161 " (cutoff:3.500A) Processing helix chain 'h' and resid 69 through 73 Processing helix chain 'h' and resid 159 through 167 removed outlier: 3.870A pdb=" N ASN h 164 " --> pdb=" O ALA h 160 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ASP h 165 " --> pdb=" O GLY h 161 " (cutoff:3.500A) Processing helix chain 'n' and resid 69 through 73 Processing helix chain 'n' and resid 159 through 167 removed outlier: 3.872A pdb=" N ASN n 164 " --> pdb=" O ALA n 160 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ASP n 165 " --> pdb=" O GLY n 161 " (cutoff:3.500A) Processing helix chain 'c' and resid 69 through 73 Processing helix chain 'c' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN c 164 " --> pdb=" O ALA c 160 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP c 165 " --> pdb=" O GLY c 161 " (cutoff:3.500A) Processing helix chain 'i' and resid 69 through 73 Processing helix chain 'i' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN i 164 " --> pdb=" O ALA i 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP i 165 " --> pdb=" O GLY i 161 " (cutoff:3.500A) Processing helix chain 'f' and resid 69 through 73 Processing helix chain 'f' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN f 164 " --> pdb=" O ALA f 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP f 165 " --> pdb=" O GLY f 161 " (cutoff:3.500A) Processing helix chain 'o' and resid 69 through 73 Processing helix chain 'o' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN o 164 " --> pdb=" O ALA o 160 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP o 165 " --> pdb=" O GLY o 161 " (cutoff:3.500A) Processing helix chain 'l' and resid 69 through 73 Processing helix chain 'l' and resid 159 through 167 removed outlier: 3.867A pdb=" N ASN l 164 " --> pdb=" O ALA l 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP l 165 " --> pdb=" O GLY l 161 " (cutoff:3.500A) Processing helix chain 'p' and resid 69 through 73 Processing helix chain 'p' and resid 159 through 167 removed outlier: 3.868A pdb=" N ASN p 164 " --> pdb=" O ALA p 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP p 165 " --> pdb=" O GLY p 161 " (cutoff:3.500A) Processing helix chain 'q' and resid 69 through 73 Processing helix chain 'q' and resid 159 through 167 removed outlier: 3.867A pdb=" N ASN q 164 " --> pdb=" O ALA q 160 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP q 165 " --> pdb=" O GLY q 161 " (cutoff:3.500A) Processing helix chain 's' and resid 69 through 73 Processing helix chain 's' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN s 164 " --> pdb=" O ALA s 160 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ASP s 165 " --> pdb=" O GLY s 161 " (cutoff:3.500A) Processing helix chain 'r' and resid 69 through 73 Processing helix chain 'r' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN r 164 " --> pdb=" O ALA r 160 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASP r 165 " --> pdb=" O GLY r 161 " (cutoff:3.500A) Processing helix chain 'u' and resid 69 through 73 Processing helix chain 'u' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN u 164 " --> pdb=" O ALA u 160 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ASP u 165 " --> pdb=" O GLY u 161 " (cutoff:3.500A) Processing helix chain 't' and resid 69 through 73 Processing helix chain 't' and resid 159 through 167 removed outlier: 3.869A pdb=" N ASN t 164 " --> pdb=" O ALA t 160 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASP t 165 " --> pdb=" O GLY t 161 " (cutoff:3.500A) Processing helix chain 'v' and resid 69 through 73 Processing helix chain 'v' and resid 159 through 167 removed outlier: 3.872A pdb=" N ASN v 164 " --> pdb=" O ALA v 160 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASP v 165 " --> pdb=" O GLY v 161 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 9 through 11 Processing sheet with id= B, first strand: chain 'A' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU A 21 " --> pdb=" O GLN A 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'A' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE A 27 " --> pdb=" O VAL A 81 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL A 83 " --> pdb=" O ILE A 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU A 29 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N VAL A 85 " --> pdb=" O LEU A 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP A 31 " --> pdb=" O VAL A 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY A 28 " --> pdb=" O VAL A 129 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N LEU A 128 " --> pdb=" O ILE A 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA A 154 " --> pdb=" O PHE A 179 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 188 through 189 Processing sheet with id= E, first strand: chain 'A' and resid 257 through 259 Processing sheet with id= F, first strand: chain 'A' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR A 360 " --> pdb=" O ILE A 332 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N PHE A 359 " --> pdb=" O THR G 375 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 353 through 356 removed outlier: 6.849A pdb=" N VAL A 353 " --> pdb=" O ASN G 369 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N ARG G 371 " --> pdb=" O VAL A 353 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N TRP A 355 " --> pdb=" O ARG G 371 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N THR Q 10 " --> pdb=" O PRO G 368 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N PHE G 370 " --> pdb=" O THR Q 10 " (cutoff:3.500A) No H-bonds generated for sheet with id= G Processing sheet with id= H, first strand: chain 'F' and resid 9 through 11 removed outlier: 6.969A pdb=" N THR F 10 " --> pdb=" O PRO A 368 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N PHE A 370 " --> pdb=" O THR F 10 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'A' and resid 374 through 375 removed outlier: 4.382A pdb=" N ASP H 361 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N THR H 360 " --> pdb=" O ILE H 332 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'S' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN S 9 " --> pdb=" O SER S 88 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N VAL S 136 " --> pdb=" O GLU S 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU S 140 " --> pdb=" O VAL S 136 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'S' and resid 31 through 32 Processing sheet with id= L, first strand: chain 'S' and resid 105 through 106 Processing sheet with id= M, first strand: chain 'S' and resid 109 through 110 Processing sheet with id= N, first strand: chain 'B' and resid 9 through 11 Processing sheet with id= O, first strand: chain 'B' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU B 21 " --> pdb=" O GLN B 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain 'B' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE B 27 " --> pdb=" O VAL B 81 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N VAL B 83 " --> pdb=" O ILE B 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU B 29 " --> pdb=" O VAL B 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL B 85 " --> pdb=" O LEU B 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP B 31 " --> pdb=" O VAL B 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY B 28 " --> pdb=" O VAL B 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU B 128 " --> pdb=" O ILE B 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA B 154 " --> pdb=" O PHE B 179 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'B' and resid 188 through 189 Processing sheet with id= R, first strand: chain 'B' and resid 257 through 259 Processing sheet with id= S, first strand: chain 'B' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR B 360 " --> pdb=" O ILE B 332 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N PHE B 359 " --> pdb=" O THR K 375 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'B' and resid 353 through 356 removed outlier: 6.844A pdb=" N VAL B 353 " --> pdb=" O ASN K 369 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N ARG K 371 " --> pdb=" O VAL B 353 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N TRP B 355 " --> pdb=" O ARG K 371 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'B' and resid 374 through 375 removed outlier: 4.366A pdb=" N ASP L 361 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N THR L 360 " --> pdb=" O ILE L 332 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'C' and resid 9 through 11 removed outlier: 6.373A pdb=" N THR C 10 " --> pdb=" O VAL D 372 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'C' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU C 21 " --> pdb=" O GLN C 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= W Processing sheet with id= X, first strand: chain 'C' and resid 47 through 49 removed outlier: 6.554A pdb=" N ILE C 27 " --> pdb=" O VAL C 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL C 83 " --> pdb=" O ILE C 27 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU C 29 " --> pdb=" O VAL C 83 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N VAL C 85 " --> pdb=" O LEU C 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP C 31 " --> pdb=" O VAL C 85 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N GLY C 28 " --> pdb=" O VAL C 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU C 128 " --> pdb=" O ILE C 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA C 154 " --> pdb=" O PHE C 179 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'C' and resid 188 through 189 Processing sheet with id= Z, first strand: chain 'C' and resid 257 through 259 Processing sheet with id= AA, first strand: chain 'C' and resid 331 through 334 removed outlier: 4.320A pdb=" N THR C 360 " --> pdb=" O ILE C 332 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N PHE C 359 " --> pdb=" O THR I 375 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'C' and resid 353 through 356 removed outlier: 6.842A pdb=" N VAL C 353 " --> pdb=" O ASN I 369 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ARG I 371 " --> pdb=" O VAL C 353 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N TRP C 355 " --> pdb=" O ARG I 371 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'C' and resid 374 through 375 removed outlier: 4.383A pdb=" N ASP J 361 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N THR J 360 " --> pdb=" O ILE J 332 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'D' and resid 9 through 11 Processing sheet with id= AE, first strand: chain 'D' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU D 21 " --> pdb=" O GLN D 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= AE Processing sheet with id= AF, first strand: chain 'D' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE D 27 " --> pdb=" O VAL D 81 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N VAL D 83 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU D 29 " --> pdb=" O VAL D 83 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N VAL D 85 " --> pdb=" O LEU D 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP D 31 " --> pdb=" O VAL D 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY D 28 " --> pdb=" O VAL D 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU D 128 " --> pdb=" O ILE D 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA D 154 " --> pdb=" O PHE D 179 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'D' and resid 188 through 189 Processing sheet with id= AH, first strand: chain 'D' and resid 257 through 259 Processing sheet with id= AI, first strand: chain 'D' and resid 331 through 334 removed outlier: 4.317A pdb=" N THR D 360 " --> pdb=" O ILE D 332 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N PHE D 359 " --> pdb=" O THR O 375 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'D' and resid 353 through 356 removed outlier: 6.842A pdb=" N VAL D 353 " --> pdb=" O ASN O 369 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N ARG O 371 " --> pdb=" O VAL D 353 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N TRP D 355 " --> pdb=" O ARG O 371 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'D' and resid 374 through 375 removed outlier: 4.374A pdb=" N ASP P 361 " --> pdb=" O THR D 375 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N THR P 360 " --> pdb=" O ILE P 332 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'E' and resid 9 through 11 Processing sheet with id= AM, first strand: chain 'E' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU E 21 " --> pdb=" O GLN E 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= AM Processing sheet with id= AN, first strand: chain 'E' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE E 27 " --> pdb=" O VAL E 81 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL E 83 " --> pdb=" O ILE E 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU E 29 " --> pdb=" O VAL E 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL E 85 " --> pdb=" O LEU E 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP E 31 " --> pdb=" O VAL E 85 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N GLY E 28 " --> pdb=" O VAL E 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU E 128 " --> pdb=" O ILE E 155 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ALA E 154 " --> pdb=" O PHE E 179 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'E' and resid 188 through 189 Processing sheet with id= AP, first strand: chain 'E' and resid 257 through 259 Processing sheet with id= AQ, first strand: chain 'E' and resid 331 through 334 removed outlier: 4.319A pdb=" N THR E 360 " --> pdb=" O ILE E 332 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N PHE E 359 " --> pdb=" O THR M 375 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'E' and resid 353 through 356 removed outlier: 6.843A pdb=" N VAL E 353 " --> pdb=" O ASN M 369 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ARG M 371 " --> pdb=" O VAL E 353 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N TRP E 355 " --> pdb=" O ARG M 371 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'E' and resid 374 through 375 removed outlier: 4.372A pdb=" N ASP N 361 " --> pdb=" O THR E 375 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N THR N 360 " --> pdb=" O ILE N 332 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'F' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU F 21 " --> pdb=" O GLN F 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= AT Processing sheet with id= AU, first strand: chain 'F' and resid 47 through 49 removed outlier: 6.548A pdb=" N ILE F 27 " --> pdb=" O VAL F 81 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N VAL F 83 " --> pdb=" O ILE F 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU F 29 " --> pdb=" O VAL F 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL F 85 " --> pdb=" O LEU F 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP F 31 " --> pdb=" O VAL F 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY F 28 " --> pdb=" O VAL F 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU F 128 " --> pdb=" O ILE F 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA F 154 " --> pdb=" O PHE F 179 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'F' and resid 188 through 189 Processing sheet with id= AW, first strand: chain 'F' and resid 257 through 259 Processing sheet with id= AX, first strand: chain 'F' and resid 331 through 334 removed outlier: 4.319A pdb=" N THR F 360 " --> pdb=" O ILE F 332 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N PHE F 359 " --> pdb=" O THR Q 375 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'F' and resid 353 through 356 removed outlier: 6.840A pdb=" N VAL F 353 " --> pdb=" O ASN Q 369 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N ARG Q 371 " --> pdb=" O VAL F 353 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N TRP F 355 " --> pdb=" O ARG Q 371 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'F' and resid 374 through 375 removed outlier: 4.387A pdb=" N ASP R 361 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N THR R 360 " --> pdb=" O ILE R 332 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'G' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU G 21 " --> pdb=" O GLN G 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BA Processing sheet with id= BB, first strand: chain 'G' and resid 47 through 49 removed outlier: 6.547A pdb=" N ILE G 27 " --> pdb=" O VAL G 81 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL G 83 " --> pdb=" O ILE G 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU G 29 " --> pdb=" O VAL G 83 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N VAL G 85 " --> pdb=" O LEU G 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP G 31 " --> pdb=" O VAL G 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY G 28 " --> pdb=" O VAL G 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU G 128 " --> pdb=" O ILE G 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA G 154 " --> pdb=" O PHE G 179 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'G' and resid 188 through 189 Processing sheet with id= BD, first strand: chain 'G' and resid 257 through 259 Processing sheet with id= BE, first strand: chain 'G' and resid 331 through 334 removed outlier: 4.315A pdb=" N THR G 360 " --> pdb=" O ILE G 332 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N PHE G 359 " --> pdb=" O THR X 375 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'G' and resid 353 through 356 removed outlier: 6.851A pdb=" N VAL G 353 " --> pdb=" O ASN X 369 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N ARG X 371 " --> pdb=" O VAL G 353 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N TRP G 355 " --> pdb=" O ARG X 371 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N THR m 10 " --> pdb=" O PRO X 368 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N PHE X 370 " --> pdb=" O THR m 10 " (cutoff:3.500A) No H-bonds generated for sheet with id= BF Processing sheet with id= BG, first strand: chain 'K' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU K 21 " --> pdb=" O GLN K 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BG Processing sheet with id= BH, first strand: chain 'K' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE K 27 " --> pdb=" O VAL K 81 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N VAL K 83 " --> pdb=" O ILE K 27 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEU K 29 " --> pdb=" O VAL K 83 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N VAL K 85 " --> pdb=" O LEU K 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP K 31 " --> pdb=" O VAL K 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY K 28 " --> pdb=" O VAL K 129 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N LEU K 128 " --> pdb=" O ILE K 155 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ALA K 154 " --> pdb=" O PHE K 179 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'K' and resid 188 through 189 Processing sheet with id= BJ, first strand: chain 'K' and resid 257 through 259 Processing sheet with id= BK, first strand: chain 'K' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR K 360 " --> pdb=" O ILE K 332 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N PHE K 359 " --> pdb=" O THR d 375 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'K' and resid 353 through 356 removed outlier: 6.831A pdb=" N VAL K 353 " --> pdb=" O ASN d 369 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ARG d 371 " --> pdb=" O VAL K 353 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N TRP K 355 " --> pdb=" O ARG d 371 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'I' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU I 21 " --> pdb=" O GLN I 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BM Processing sheet with id= BN, first strand: chain 'I' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE I 27 " --> pdb=" O VAL I 81 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL I 83 " --> pdb=" O ILE I 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU I 29 " --> pdb=" O VAL I 83 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N VAL I 85 " --> pdb=" O LEU I 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP I 31 " --> pdb=" O VAL I 85 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N GLY I 28 " --> pdb=" O VAL I 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU I 128 " --> pdb=" O ILE I 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA I 154 " --> pdb=" O PHE I 179 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'I' and resid 188 through 189 Processing sheet with id= BP, first strand: chain 'I' and resid 257 through 259 Processing sheet with id= BQ, first strand: chain 'I' and resid 331 through 334 removed outlier: 4.321A pdb=" N THR I 360 " --> pdb=" O ILE I 332 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N PHE I 359 " --> pdb=" O THR a 375 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'I' and resid 353 through 356 removed outlier: 6.847A pdb=" N VAL I 353 " --> pdb=" O ASN a 369 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N ARG a 371 " --> pdb=" O VAL I 353 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N TRP I 355 " --> pdb=" O ARG a 371 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'O' and resid 21 through 22 removed outlier: 6.558A pdb=" N LEU O 21 " --> pdb=" O GLN O 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BS Processing sheet with id= BT, first strand: chain 'O' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE O 27 " --> pdb=" O VAL O 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL O 83 " --> pdb=" O ILE O 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU O 29 " --> pdb=" O VAL O 83 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N VAL O 85 " --> pdb=" O LEU O 29 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N ASP O 31 " --> pdb=" O VAL O 85 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N GLY O 28 " --> pdb=" O VAL O 129 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N LEU O 128 " --> pdb=" O ILE O 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA O 154 " --> pdb=" O PHE O 179 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'O' and resid 188 through 189 Processing sheet with id= BV, first strand: chain 'O' and resid 257 through 259 Processing sheet with id= BW, first strand: chain 'O' and resid 331 through 334 removed outlier: 4.316A pdb=" N THR O 360 " --> pdb=" O ILE O 332 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N PHE O 359 " --> pdb=" O THR j 375 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'O' and resid 353 through 356 removed outlier: 6.842A pdb=" N VAL O 353 " --> pdb=" O ASN j 369 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N ARG j 371 " --> pdb=" O VAL O 353 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N TRP O 355 " --> pdb=" O ARG j 371 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'M' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU M 21 " --> pdb=" O GLN M 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= BY Processing sheet with id= BZ, first strand: chain 'M' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE M 27 " --> pdb=" O VAL M 81 " (cutoff:3.500A) removed outlier: 7.668A pdb=" N VAL M 83 " --> pdb=" O ILE M 27 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU M 29 " --> pdb=" O VAL M 83 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N VAL M 85 " --> pdb=" O LEU M 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP M 31 " --> pdb=" O VAL M 85 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N GLY M 28 " --> pdb=" O VAL M 129 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LEU M 128 " --> pdb=" O ILE M 155 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ALA M 154 " --> pdb=" O PHE M 179 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'M' and resid 188 through 189 Processing sheet with id= CB, first strand: chain 'M' and resid 257 through 259 Processing sheet with id= CC, first strand: chain 'M' and resid 331 through 334 removed outlier: 4.318A pdb=" N THR M 360 " --> pdb=" O ILE M 332 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N PHE M 359 " --> pdb=" O THR g 375 " (cutoff:3.500A) Processing sheet with id= CD, first strand: chain 'M' and resid 353 through 356 removed outlier: 6.843A pdb=" N VAL M 353 " --> pdb=" O ASN g 369 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ARG g 371 " --> pdb=" O VAL M 353 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N TRP M 355 " --> pdb=" O ARG g 371 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'Q' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU Q 21 " --> pdb=" O GLN Q 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CE Processing sheet with id= CF, first strand: chain 'Q' and resid 47 through 49 removed outlier: 6.555A pdb=" N ILE Q 27 " --> pdb=" O VAL Q 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL Q 83 " --> pdb=" O ILE Q 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU Q 29 " --> pdb=" O VAL Q 83 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N VAL Q 85 " --> pdb=" O LEU Q 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP Q 31 " --> pdb=" O VAL Q 85 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY Q 28 " --> pdb=" O VAL Q 129 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N LEU Q 128 " --> pdb=" O ILE Q 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA Q 154 " --> pdb=" O PHE Q 179 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'Q' and resid 188 through 189 Processing sheet with id= CH, first strand: chain 'Q' and resid 257 through 259 Processing sheet with id= CI, first strand: chain 'Q' and resid 331 through 334 removed outlier: 4.320A pdb=" N THR Q 360 " --> pdb=" O ILE Q 332 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N PHE Q 359 " --> pdb=" O THR m 375 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'Q' and resid 353 through 356 removed outlier: 6.839A pdb=" N VAL Q 353 " --> pdb=" O ASN m 369 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N ARG m 371 " --> pdb=" O VAL Q 353 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N TRP Q 355 " --> pdb=" O ARG m 371 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'H' and resid 9 through 11 Processing sheet with id= CL, first strand: chain 'H' and resid 21 through 22 removed outlier: 6.562A pdb=" N LEU H 21 " --> pdb=" O GLN H 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CL Processing sheet with id= CM, first strand: chain 'H' and resid 47 through 49 removed outlier: 6.550A pdb=" N ILE H 27 " --> pdb=" O VAL H 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL H 83 " --> pdb=" O ILE H 27 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N LEU H 29 " --> pdb=" O VAL H 83 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N VAL H 85 " --> pdb=" O LEU H 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP H 31 " --> pdb=" O VAL H 85 " (cutoff:3.500A) removed outlier: 6.136A pdb=" N GLY H 28 " --> pdb=" O VAL H 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU H 128 " --> pdb=" O ILE H 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA H 154 " --> pdb=" O PHE H 179 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'H' and resid 188 through 189 Processing sheet with id= CO, first strand: chain 'H' and resid 257 through 259 Processing sheet with id= CP, first strand: chain 'H' and resid 370 through 372 removed outlier: 6.415A pdb=" N PHE H 370 " --> pdb=" O THR R 10 " (cutoff:3.500A) No H-bonds generated for sheet with id= CP Processing sheet with id= CQ, first strand: chain 'L' and resid 9 through 11 Processing sheet with id= CR, first strand: chain 'L' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU L 21 " --> pdb=" O GLN L 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CR Processing sheet with id= CS, first strand: chain 'L' and resid 47 through 49 removed outlier: 6.550A pdb=" N ILE L 27 " --> pdb=" O VAL L 81 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N VAL L 83 " --> pdb=" O ILE L 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU L 29 " --> pdb=" O VAL L 83 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N VAL L 85 " --> pdb=" O LEU L 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP L 31 " --> pdb=" O VAL L 85 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N GLY L 28 " --> pdb=" O VAL L 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU L 128 " --> pdb=" O ILE L 155 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ALA L 154 " --> pdb=" O PHE L 179 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'L' and resid 188 through 189 Processing sheet with id= CU, first strand: chain 'L' and resid 257 through 259 Processing sheet with id= CV, first strand: chain 'J' and resid 9 through 11 Processing sheet with id= CW, first strand: chain 'J' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU J 21 " --> pdb=" O GLN J 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= CW Processing sheet with id= CX, first strand: chain 'J' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE J 27 " --> pdb=" O VAL J 81 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL J 83 " --> pdb=" O ILE J 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU J 29 " --> pdb=" O VAL J 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL J 85 " --> pdb=" O LEU J 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP J 31 " --> pdb=" O VAL J 85 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N GLY J 28 " --> pdb=" O VAL J 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU J 128 " --> pdb=" O ILE J 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA J 154 " --> pdb=" O PHE J 179 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'J' and resid 188 through 189 Processing sheet with id= CZ, first strand: chain 'J' and resid 257 through 259 Processing sheet with id= DA, first strand: chain 'P' and resid 9 through 11 Processing sheet with id= DB, first strand: chain 'P' and resid 21 through 22 removed outlier: 6.563A pdb=" N LEU P 21 " --> pdb=" O GLN P 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DB Processing sheet with id= DC, first strand: chain 'P' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE P 27 " --> pdb=" O VAL P 81 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N VAL P 83 " --> pdb=" O ILE P 27 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU P 29 " --> pdb=" O VAL P 83 " (cutoff:3.500A) removed outlier: 7.369A pdb=" N VAL P 85 " --> pdb=" O LEU P 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP P 31 " --> pdb=" O VAL P 85 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY P 28 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU P 128 " --> pdb=" O ILE P 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA P 154 " --> pdb=" O PHE P 179 " (cutoff:3.500A) Processing sheet with id= DD, first strand: chain 'P' and resid 188 through 189 Processing sheet with id= DE, first strand: chain 'P' and resid 257 through 259 Processing sheet with id= DF, first strand: chain 'N' and resid 9 through 11 Processing sheet with id= DG, first strand: chain 'N' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU N 21 " --> pdb=" O GLN N 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DG Processing sheet with id= DH, first strand: chain 'N' and resid 47 through 49 removed outlier: 6.555A pdb=" N ILE N 27 " --> pdb=" O VAL N 81 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N VAL N 83 " --> pdb=" O ILE N 27 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU N 29 " --> pdb=" O VAL N 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL N 85 " --> pdb=" O LEU N 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP N 31 " --> pdb=" O VAL N 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY N 28 " --> pdb=" O VAL N 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU N 128 " --> pdb=" O ILE N 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA N 154 " --> pdb=" O PHE N 179 " (cutoff:3.500A) Processing sheet with id= DI, first strand: chain 'N' and resid 188 through 189 Processing sheet with id= DJ, first strand: chain 'N' and resid 257 through 259 Processing sheet with id= DK, first strand: chain 'R' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU R 21 " --> pdb=" O GLN R 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DK Processing sheet with id= DL, first strand: chain 'R' and resid 47 through 49 removed outlier: 6.547A pdb=" N ILE R 27 " --> pdb=" O VAL R 81 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N VAL R 83 " --> pdb=" O ILE R 27 " (cutoff:3.500A) removed outlier: 7.362A pdb=" N LEU R 29 " --> pdb=" O VAL R 83 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N VAL R 85 " --> pdb=" O LEU R 29 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ASP R 31 " --> pdb=" O VAL R 85 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N GLY R 28 " --> pdb=" O VAL R 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU R 128 " --> pdb=" O ILE R 155 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ALA R 154 " --> pdb=" O PHE R 179 " (cutoff:3.500A) Processing sheet with id= DM, first strand: chain 'R' and resid 188 through 189 Processing sheet with id= DN, first strand: chain 'R' and resid 257 through 259 Processing sheet with id= DO, first strand: chain 'X' and resid 21 through 22 removed outlier: 6.559A pdb=" N LEU X 21 " --> pdb=" O GLN X 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DO Processing sheet with id= DP, first strand: chain 'X' and resid 47 through 49 removed outlier: 6.551A pdb=" N ILE X 27 " --> pdb=" O VAL X 81 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL X 83 " --> pdb=" O ILE X 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU X 29 " --> pdb=" O VAL X 83 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N VAL X 85 " --> pdb=" O LEU X 29 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ASP X 31 " --> pdb=" O VAL X 85 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N GLY X 28 " --> pdb=" O VAL X 129 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N LEU X 128 " --> pdb=" O ILE X 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA X 154 " --> pdb=" O PHE X 179 " (cutoff:3.500A) Processing sheet with id= DQ, first strand: chain 'X' and resid 188 through 189 Processing sheet with id= DR, first strand: chain 'X' and resid 257 through 259 Processing sheet with id= DS, first strand: chain 'X' and resid 331 through 334 removed outlier: 4.324A pdb=" N THR X 360 " --> pdb=" O ILE X 332 " (cutoff:3.500A) Processing sheet with id= DT, first strand: chain 'd' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU d 21 " --> pdb=" O GLN d 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DT Processing sheet with id= DU, first strand: chain 'd' and resid 47 through 49 removed outlier: 6.553A pdb=" N ILE d 27 " --> pdb=" O VAL d 81 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL d 83 " --> pdb=" O ILE d 27 " (cutoff:3.500A) removed outlier: 7.361A pdb=" N LEU d 29 " --> pdb=" O VAL d 83 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N VAL d 85 " --> pdb=" O LEU d 29 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N ASP d 31 " --> pdb=" O VAL d 85 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N GLY d 28 " --> pdb=" O VAL d 129 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N LEU d 128 " --> pdb=" O ILE d 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA d 154 " --> pdb=" O PHE d 179 " (cutoff:3.500A) Processing sheet with id= DV, first strand: chain 'd' and resid 188 through 189 Processing sheet with id= DW, first strand: chain 'd' and resid 257 through 259 Processing sheet with id= DX, first strand: chain 'd' and resid 331 through 334 removed outlier: 4.322A pdb=" N THR d 360 " --> pdb=" O ILE d 332 " (cutoff:3.500A) Processing sheet with id= DY, first strand: chain 'a' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU a 21 " --> pdb=" O GLN a 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= DY Processing sheet with id= DZ, first strand: chain 'a' and resid 47 through 49 removed outlier: 6.555A pdb=" N ILE a 27 " --> pdb=" O VAL a 81 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N VAL a 83 " --> pdb=" O ILE a 27 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N LEU a 29 " --> pdb=" O VAL a 83 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N VAL a 85 " --> pdb=" O LEU a 29 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ASP a 31 " --> pdb=" O VAL a 85 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N GLY a 28 " --> pdb=" O VAL a 129 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N LEU a 128 " --> pdb=" O ILE a 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA a 154 " --> pdb=" O PHE a 179 " (cutoff:3.500A) Processing sheet with id= EA, first strand: chain 'a' and resid 188 through 189 Processing sheet with id= EB, first strand: chain 'a' and resid 257 through 259 Processing sheet with id= EC, first strand: chain 'a' and resid 331 through 334 removed outlier: 4.323A pdb=" N THR a 360 " --> pdb=" O ILE a 332 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'j' and resid 21 through 22 removed outlier: 6.561A pdb=" N LEU j 21 " --> pdb=" O GLN j 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= ED Processing sheet with id= EE, first strand: chain 'j' and resid 47 through 49 removed outlier: 6.549A pdb=" N ILE j 27 " --> pdb=" O VAL j 81 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N VAL j 83 " --> pdb=" O ILE j 27 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N LEU j 29 " --> pdb=" O VAL j 83 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N VAL j 85 " --> pdb=" O LEU j 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP j 31 " --> pdb=" O VAL j 85 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N GLY j 28 " --> pdb=" O VAL j 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU j 128 " --> pdb=" O ILE j 155 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ALA j 154 " --> pdb=" O PHE j 179 " (cutoff:3.500A) Processing sheet with id= EF, first strand: chain 'j' and resid 188 through 189 Processing sheet with id= EG, first strand: chain 'j' and resid 257 through 259 Processing sheet with id= EH, first strand: chain 'j' and resid 331 through 334 removed outlier: 4.323A pdb=" N THR j 360 " --> pdb=" O ILE j 332 " (cutoff:3.500A) Processing sheet with id= EI, first strand: chain 'g' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU g 21 " --> pdb=" O GLN g 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= EI Processing sheet with id= EJ, first strand: chain 'g' and resid 47 through 49 removed outlier: 6.550A pdb=" N ILE g 27 " --> pdb=" O VAL g 81 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL g 83 " --> pdb=" O ILE g 27 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU g 29 " --> pdb=" O VAL g 83 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N VAL g 85 " --> pdb=" O LEU g 29 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ASP g 31 " --> pdb=" O VAL g 85 " (cutoff:3.500A) removed outlier: 6.135A pdb=" N GLY g 28 " --> pdb=" O VAL g 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU g 128 " --> pdb=" O ILE g 155 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ALA g 154 " --> pdb=" O PHE g 179 " (cutoff:3.500A) Processing sheet with id= EK, first strand: chain 'g' and resid 188 through 189 Processing sheet with id= EL, first strand: chain 'g' and resid 257 through 259 Processing sheet with id= EM, first strand: chain 'g' and resid 331 through 334 removed outlier: 4.320A pdb=" N THR g 360 " --> pdb=" O ILE g 332 " (cutoff:3.500A) Processing sheet with id= EN, first strand: chain 'm' and resid 21 through 22 removed outlier: 6.560A pdb=" N LEU m 21 " --> pdb=" O GLN m 77 " (cutoff:3.500A) No H-bonds generated for sheet with id= EN Processing sheet with id= EO, first strand: chain 'm' and resid 47 through 49 removed outlier: 6.552A pdb=" N ILE m 27 " --> pdb=" O VAL m 81 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N VAL m 83 " --> pdb=" O ILE m 27 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N LEU m 29 " --> pdb=" O VAL m 83 " (cutoff:3.500A) removed outlier: 7.382A pdb=" N VAL m 85 " --> pdb=" O LEU m 29 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N ASP m 31 " --> pdb=" O VAL m 85 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N GLY m 28 " --> pdb=" O VAL m 129 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N LEU m 128 " --> pdb=" O ILE m 155 " (cutoff:3.500A) removed outlier: 6.155A pdb=" N ALA m 154 " --> pdb=" O PHE m 179 " (cutoff:3.500A) Processing sheet with id= EP, first strand: chain 'm' and resid 188 through 189 Processing sheet with id= EQ, first strand: chain 'm' and resid 257 through 259 Processing sheet with id= ER, first strand: chain 'm' and resid 331 through 334 removed outlier: 4.324A pdb=" N THR m 360 " --> pdb=" O ILE m 332 " (cutoff:3.500A) Processing sheet with id= ES, first strand: chain 'U' and resid 7 through 13 removed outlier: 3.533A pdb=" N ASN U 9 " --> pdb=" O SER U 88 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N VAL U 136 " --> pdb=" O GLU U 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU U 140 " --> pdb=" O VAL U 136 " (cutoff:3.500A) Processing sheet with id= ET, first strand: chain 'U' and resid 105 through 106 Processing sheet with id= EU, first strand: chain 'U' and resid 109 through 110 Processing sheet with id= EV, first strand: chain 'T' and resid 7 through 13 removed outlier: 3.532A pdb=" N ASN T 9 " --> pdb=" O SER T 88 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N VAL T 136 " --> pdb=" O GLU T 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU T 140 " --> pdb=" O VAL T 136 " (cutoff:3.500A) Processing sheet with id= EW, first strand: chain 'T' and resid 105 through 106 Processing sheet with id= EX, first strand: chain 'T' and resid 109 through 110 Processing sheet with id= EY, first strand: chain 'W' and resid 7 through 13 removed outlier: 3.538A pdb=" N ASN W 9 " --> pdb=" O SER W 88 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N VAL W 136 " --> pdb=" O GLU W 140 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N GLU W 140 " --> pdb=" O VAL W 136 " (cutoff:3.500A) Processing sheet with id= EZ, first strand: chain 'W' and resid 105 through 106 Processing sheet with id= FA, first strand: chain 'W' and resid 109 through 110 Processing sheet with id= FB, first strand: chain 'V' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN V 9 " --> pdb=" O SER V 88 " (cutoff:3.500A) Processing sheet with id= FC, first strand: chain 'V' and resid 105 through 106 Processing sheet with id= FD, first strand: chain 'V' and resid 109 through 110 Processing sheet with id= FE, first strand: chain 'Z' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN Z 9 " --> pdb=" O SER Z 88 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL Z 136 " --> pdb=" O GLU Z 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU Z 140 " --> pdb=" O VAL Z 136 " (cutoff:3.500A) Processing sheet with id= FF, first strand: chain 'Z' and resid 105 through 106 Processing sheet with id= FG, first strand: chain 'Y' and resid 7 through 13 removed outlier: 3.530A pdb=" N ASN Y 9 " --> pdb=" O SER Y 88 " (cutoff:3.500A) Processing sheet with id= FH, first strand: chain 'Y' and resid 31 through 32 Processing sheet with id= FI, first strand: chain 'Y' and resid 105 through 106 Processing sheet with id= FJ, first strand: chain 'Y' and resid 109 through 110 Processing sheet with id= FK, first strand: chain 'e' and resid 7 through 13 removed outlier: 3.532A pdb=" N ASN e 9 " --> pdb=" O SER e 88 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N VAL e 136 " --> pdb=" O GLU e 140 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N GLU e 140 " --> pdb=" O VAL e 136 " (cutoff:3.500A) Processing sheet with id= FL, first strand: chain 'e' and resid 105 through 106 Processing sheet with id= FM, first strand: chain 'e' and resid 109 through 110 Processing sheet with id= FN, first strand: chain 'b' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN b 9 " --> pdb=" O SER b 88 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N VAL b 136 " --> pdb=" O GLU b 140 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N GLU b 140 " --> pdb=" O VAL b 136 " (cutoff:3.500A) Processing sheet with id= FO, first strand: chain 'b' and resid 105 through 106 Processing sheet with id= FP, first strand: chain 'b' and resid 109 through 110 Processing sheet with id= FQ, first strand: chain 'k' and resid 7 through 13 removed outlier: 3.529A pdb=" N ASN k 9 " --> pdb=" O SER k 88 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N VAL k 136 " --> pdb=" O GLU k 140 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N GLU k 140 " --> pdb=" O VAL k 136 " (cutoff:3.500A) Processing sheet with id= FR, first strand: chain 'k' and resid 105 through 106 Processing sheet with id= FS, first strand: chain 'k' and resid 109 through 110 Processing sheet with id= FT, first strand: chain 'h' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN h 9 " --> pdb=" O SER h 88 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N VAL h 136 " --> pdb=" O GLU h 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU h 140 " --> pdb=" O VAL h 136 " (cutoff:3.500A) Processing sheet with id= FU, first strand: chain 'h' and resid 105 through 106 Processing sheet with id= FV, first strand: chain 'h' and resid 109 through 110 Processing sheet with id= FW, first strand: chain 'n' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN n 9 " --> pdb=" O SER n 88 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N VAL n 136 " --> pdb=" O GLU n 140 " (cutoff:3.500A) removed outlier: 5.251A pdb=" N GLU n 140 " --> pdb=" O VAL n 136 " (cutoff:3.500A) Processing sheet with id= FX, first strand: chain 'n' and resid 105 through 106 Processing sheet with id= FY, first strand: chain 'c' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN c 9 " --> pdb=" O SER c 88 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N VAL c 136 " --> pdb=" O GLU c 140 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N GLU c 140 " --> pdb=" O VAL c 136 " (cutoff:3.500A) Processing sheet with id= FZ, first strand: chain 'c' and resid 31 through 32 Processing sheet with id= GA, first strand: chain 'c' and resid 105 through 106 Processing sheet with id= GB, first strand: chain 'c' and resid 109 through 110 Processing sheet with id= GC, first strand: chain 'i' and resid 7 through 13 removed outlier: 3.531A pdb=" N ASN i 9 " --> pdb=" O SER i 88 " (cutoff:3.500A) Processing sheet with id= GD, first strand: chain 'i' and resid 105 through 106 Processing sheet with id= GE, first strand: chain 'i' and resid 109 through 110 Processing sheet with id= GF, first strand: chain 'f' and resid 7 through 13 removed outlier: 3.532A pdb=" N ASN f 9 " --> pdb=" O SER f 88 " (cutoff:3.500A) Processing sheet with id= GG, first strand: chain 'f' and resid 105 through 106 Processing sheet with id= GH, first strand: chain 'f' and resid 109 through 110 Processing sheet with id= GI, first strand: chain 'o' and resid 7 through 13 removed outlier: 3.530A pdb=" N ASN o 9 " --> pdb=" O SER o 88 " (cutoff:3.500A) Processing sheet with id= GJ, first strand: chain 'o' and resid 105 through 106 Processing sheet with id= GK, first strand: chain 'o' and resid 109 through 110 Processing sheet with id= GL, first strand: chain 'l' and resid 7 through 13 removed outlier: 3.535A pdb=" N ASN l 9 " --> pdb=" O SER l 88 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N VAL l 136 " --> pdb=" O GLU l 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU l 140 " --> pdb=" O VAL l 136 " (cutoff:3.500A) Processing sheet with id= GM, first strand: chain 'l' and resid 105 through 106 Processing sheet with id= GN, first strand: chain 'l' and resid 109 through 110 Processing sheet with id= GO, first strand: chain 'p' and resid 7 through 13 removed outlier: 3.533A pdb=" N ASN p 9 " --> pdb=" O SER p 88 " (cutoff:3.500A) Processing sheet with id= GP, first strand: chain 'p' and resid 105 through 106 Processing sheet with id= GQ, first strand: chain 'q' and resid 7 through 13 removed outlier: 3.526A pdb=" N ASN q 9 " --> pdb=" O SER q 88 " (cutoff:3.500A) Processing sheet with id= GR, first strand: chain 'q' and resid 31 through 32 Processing sheet with id= GS, first strand: chain 'q' and resid 105 through 106 Processing sheet with id= GT, first strand: chain 'q' and resid 109 through 110 Processing sheet with id= GU, first strand: chain 's' and resid 7 through 13 removed outlier: 3.541A pdb=" N ASN s 9 " --> pdb=" O SER s 88 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N VAL s 136 " --> pdb=" O GLU s 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU s 140 " --> pdb=" O VAL s 136 " (cutoff:3.500A) Processing sheet with id= GV, first strand: chain 's' and resid 105 through 106 Processing sheet with id= GW, first strand: chain 's' and resid 109 through 110 Processing sheet with id= GX, first strand: chain 'r' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN r 9 " --> pdb=" O SER r 88 " (cutoff:3.500A) Processing sheet with id= GY, first strand: chain 'r' and resid 105 through 106 Processing sheet with id= GZ, first strand: chain 'r' and resid 109 through 110 Processing sheet with id= HA, first strand: chain 'u' and resid 7 through 13 removed outlier: 3.524A pdb=" N ASN u 9 " --> pdb=" O SER u 88 " (cutoff:3.500A) Processing sheet with id= HB, first strand: chain 'u' and resid 105 through 106 Processing sheet with id= HC, first strand: chain 'u' and resid 109 through 110 Processing sheet with id= HD, first strand: chain 't' and resid 7 through 13 removed outlier: 3.540A pdb=" N ASN t 9 " --> pdb=" O SER t 88 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N VAL t 136 " --> pdb=" O GLU t 140 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLU t 140 " --> pdb=" O VAL t 136 " (cutoff:3.500A) Processing sheet with id= HE, first strand: chain 't' and resid 105 through 106 Processing sheet with id= HF, first strand: chain 't' and resid 109 through 110 Processing sheet with id= HG, first strand: chain 'v' and resid 7 through 13 removed outlier: 3.534A pdb=" N ASN v 9 " --> pdb=" O SER v 88 " (cutoff:3.500A) Processing sheet with id= HH, first strand: chain 'v' and resid 105 through 106 3118 hydrogen bonds defined for protein. 7914 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: 51.05 Time building geometry restraints manager: 35.02 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.04 - 1.20: 40 1.20 - 1.35: 33691 1.35 - 1.51: 27510 1.51 - 1.66: 39823 1.66 - 1.82: 504 Bond restraints: 101568 Sorted by residual: bond pdb=" CG ASN H 369 " pdb=" ND2 ASN H 369 " ideal model delta sigma weight residual 1.328 1.044 0.284 2.10e-02 2.27e+03 1.83e+02 bond pdb=" CG ASN q 63 " pdb=" ND2 ASN q 63 " ideal model delta sigma weight residual 1.328 1.090 0.238 2.10e-02 2.27e+03 1.28e+02 bond pdb=" CG ASN r 63 " pdb=" ND2 ASN r 63 " ideal model delta sigma weight residual 1.328 1.091 0.237 2.10e-02 2.27e+03 1.28e+02 bond pdb=" CG ASN s 63 " pdb=" ND2 ASN s 63 " ideal model delta sigma weight residual 1.328 1.096 0.232 2.10e-02 2.27e+03 1.22e+02 bond pdb=" CG ASN t 63 " pdb=" ND2 ASN t 63 " ideal model delta sigma weight residual 1.328 1.097 0.231 2.10e-02 2.27e+03 1.21e+02 ... (remaining 101563 not shown) Histogram of bond angle deviations from ideal: 99.05 - 106.07: 2479 106.07 - 113.08: 53797 113.08 - 120.10: 33072 120.10 - 127.11: 47784 127.11 - 134.12: 988 Bond angle restraints: 138120 Sorted by residual: angle pdb=" OD1 ASN H 369 " pdb=" CG ASN H 369 " pdb=" ND2 ASN H 369 " ideal model delta sigma weight residual 122.60 116.92 5.68 1.00e+00 1.00e+00 3.22e+01 angle pdb=" N ARG R 265 " pdb=" CA ARG R 265 " pdb=" C ARG R 265 " ideal model delta sigma weight residual 108.96 116.44 -7.48 1.49e+00 4.50e-01 2.52e+01 angle pdb=" N ARG g 265 " pdb=" CA ARG g 265 " pdb=" C ARG g 265 " ideal model delta sigma weight residual 108.96 116.43 -7.47 1.49e+00 4.50e-01 2.51e+01 angle pdb=" N ARG J 265 " pdb=" CA ARG J 265 " pdb=" C ARG J 265 " ideal model delta sigma weight residual 108.96 116.42 -7.46 1.49e+00 4.50e-01 2.51e+01 angle pdb=" N ARG N 265 " pdb=" CA ARG N 265 " pdb=" C ARG N 265 " ideal model delta sigma weight residual 108.96 116.40 -7.44 1.49e+00 4.50e-01 2.49e+01 ... (remaining 138115 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 55810 17.96 - 35.92: 3354 35.92 - 53.88: 812 53.88 - 71.84: 264 71.84 - 89.79: 120 Dihedral angle restraints: 60360 sinusoidal: 22704 harmonic: 37656 Sorted by residual: dihedral pdb=" CA ALA Y 65 " pdb=" C ALA Y 65 " pdb=" N ARG Y 66 " pdb=" CA ARG Y 66 " ideal model delta harmonic sigma weight residual 180.00 -159.35 -20.65 0 5.00e+00 4.00e-02 1.71e+01 dihedral pdb=" CA ALA T 65 " pdb=" C ALA T 65 " pdb=" N ARG T 66 " pdb=" CA ARG T 66 " ideal model delta harmonic sigma weight residual -180.00 -159.36 -20.64 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA ALA b 65 " pdb=" C ALA b 65 " pdb=" N ARG b 66 " pdb=" CA ARG b 66 " ideal model delta harmonic sigma weight residual -180.00 -159.38 -20.62 0 5.00e+00 4.00e-02 1.70e+01 ... (remaining 60357 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 9103 0.042 - 0.084: 3833 0.084 - 0.126: 1559 0.126 - 0.168: 871 0.168 - 0.209: 282 Chirality restraints: 15648 Sorted by residual: chirality pdb=" CA LYS S 108 " pdb=" N LYS S 108 " pdb=" C LYS S 108 " pdb=" CB LYS S 108 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CA VAL F 353 " pdb=" N VAL F 353 " pdb=" C VAL F 353 " pdb=" CB VAL F 353 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.08e+00 chirality pdb=" CA VAL R 353 " pdb=" N VAL R 353 " pdb=" C VAL R 353 " pdb=" CB VAL R 353 " both_signs ideal model delta sigma weight residual False 2.44 2.65 -0.21 2.00e-01 2.50e+01 1.07e+00 ... (remaining 15645 not shown) Planarity restraints: 18216 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN t 63 " -0.020 2.00e-02 2.50e+03 4.27e-02 1.82e+01 pdb=" CG ASN t 63 " 0.074 2.00e-02 2.50e+03 pdb=" OD1 ASN t 63 " -0.028 2.00e-02 2.50e+03 pdb=" ND2 ASN t 63 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN s 63 " 0.019 2.00e-02 2.50e+03 4.16e-02 1.73e+01 pdb=" CG ASN s 63 " -0.072 2.00e-02 2.50e+03 pdb=" OD1 ASN s 63 " 0.027 2.00e-02 2.50e+03 pdb=" ND2 ASN s 63 " 0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN r 63 " 0.018 2.00e-02 2.50e+03 3.83e-02 1.46e+01 pdb=" CG ASN r 63 " -0.066 2.00e-02 2.50e+03 pdb=" OD1 ASN r 63 " 0.025 2.00e-02 2.50e+03 pdb=" ND2 ASN r 63 " 0.023 2.00e-02 2.50e+03 ... (remaining 18213 not shown) Histogram of nonbonded interaction distances: 2.28 - 2.81: 27871 2.81 - 3.33: 106616 3.33 - 3.85: 166649 3.85 - 4.38: 202179 4.38 - 4.90: 340444 Nonbonded interactions: 843759 Sorted by model distance: nonbonded pdb=" O LYS I 118 " pdb=" OG SER I 119 " model vdw 2.284 2.440 nonbonded pdb=" O LYS D 118 " pdb=" OG SER D 119 " model vdw 2.284 2.440 nonbonded pdb=" O LYS A 118 " pdb=" OG SER A 119 " model vdw 2.285 2.440 nonbonded pdb=" O LYS g 118 " pdb=" OG SER g 119 " model vdw 2.286 2.440 nonbonded pdb=" O LYS m 118 " pdb=" OG SER m 119 " model vdw 2.286 2.440 ... (remaining 843754 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' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'X' selection = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'j' selection = chain 'm' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'Y' selection = chain 'Z' selection = chain 'b' selection = chain 'c' selection = chain 'e' selection = chain 'f' selection = chain 'h' selection = chain 'i' selection = chain 'k' selection = chain 'l' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 288 5.16 5 C 62880 2.51 5 N 17280 2.21 5 O 19200 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.730 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.130 Extract box with map and model: 21.210 Check model and map are aligned: 1.150 Convert atoms to be neutral: 0.650 Process input model: 208.570 Find NCS groups from input model: 5.390 Set up NCS constraints: 1.210 Set refine NCS operators: 0.000 Set scattering table: 0.030 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 246.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8189 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 0.284 101568 Z= 0.499 Angle : 1.163 8.300 138120 Z= 0.731 Chirality : 0.063 0.209 15648 Planarity : 0.004 0.043 18216 Dihedral : 14.054 89.794 36216 Min Nonbonded Distance : 2.284 Molprobity Statistics. All-atom Clashscore : 4.67 Ramachandran Plot: Outliers : 5.83 % Allowed : 19.10 % Favored : 75.07 % Rotamer Outliers : 8.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.24 (0.06), residues: 13128 helix: -1.51 (0.08), residues: 3360 sheet: -4.54 (0.07), residues: 2352 loop : -4.26 (0.06), residues: 7416 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4669 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 887 poor density : 3782 time to evaluate : 8.277 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 887 outliers final: 248 residues processed: 4408 average time/residue: 0.9449 time to fit residues: 6975.1219 Evaluate side-chains 2368 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 2120 time to evaluate : 8.166 Switching outliers to nearest non-outliers outliers start: 248 outliers final: 0 residues processed: 248 average time/residue: 0.7020 time to fit residues: 341.9565 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1094 optimal weight: 8.9990 chunk 982 optimal weight: 0.7980 chunk 545 optimal weight: 3.9990 chunk 335 optimal weight: 4.9990 chunk 662 optimal weight: 6.9990 chunk 524 optimal weight: 5.9990 chunk 1015 optimal weight: 5.9990 chunk 393 optimal weight: 1.9990 chunk 617 optimal weight: 4.9990 chunk 756 optimal weight: 10.0000 chunk 1176 optimal weight: 1.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 186 GLN S 37 GLN ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 186 GLN C 328 GLN D 124 GLN D 186 GLN F 186 GLN F 328 GLN G 74 ASN ** G 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 ASN K 298 HIS K 350 GLN O 74 ASN O 124 GLN ** O 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 74 ASN M 298 HIS M 350 GLN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 369 ASN L 137 GLN L 186 GLN J 94 GLN J 137 GLN J 377 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 137 GLN R 94 GLN R 137 GLN R 377 GLN X 94 GLN X 186 GLN ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 74 ASN j 94 GLN j 186 GLN g 11 ASN ** g 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 11 ASN U 37 GLN ** U 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 78 GLN U 164 ASN T 9 ASN ** T 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 158 GLN W 9 ASN W 37 GLN ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 11 ASN V 37 GLN ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 164 ASN Z 9 ASN ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 158 GLN Y 37 GLN ** Y 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 92 GLN Y 158 GLN e 9 ASN ** e 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 92 GLN e 158 GLN b 9 ASN b 37 GLN ** b 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 92 GLN b 158 GLN k 37 GLN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 92 GLN h 9 ASN ** h 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 158 GLN n 9 ASN n 37 GLN ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 92 GLN n 158 GLN ** c 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 158 GLN i 9 ASN i 11 ASN i 37 GLN ** i 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 78 GLN f 11 ASN f 158 GLN ** o 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 GLN l 9 ASN l 11 ASN l 37 GLN ** l 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 78 GLN l 158 GLN p 11 ASN p 158 GLN ** p 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN s 63 ASN r 9 ASN r 37 GLN r 63 ASN ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 63 ASN v 9 ASN v 37 GLN Total number of N/Q/H flips: 88 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8271 moved from start: 0.3505 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.047 101568 Z= 0.305 Angle : 0.766 9.018 138120 Z= 0.400 Chirality : 0.048 0.248 15648 Planarity : 0.005 0.056 18216 Dihedral : 6.798 82.801 14232 Min Nonbonded Distance : 2.024 Molprobity Statistics. All-atom Clashscore : 12.53 Ramachandran Plot: Outliers : 1.96 % Allowed : 12.82 % Favored : 85.22 % Rotamer Outliers : 5.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.69 (0.07), residues: 13128 helix: 0.00 (0.09), residues: 3432 sheet: -3.67 (0.08), residues: 2352 loop : -3.40 (0.07), residues: 7344 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2924 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 587 poor density : 2337 time to evaluate : 8.573 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 587 outliers final: 327 residues processed: 2758 average time/residue: 0.9020 time to fit residues: 4259.6188 Evaluate side-chains 2286 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1959 time to evaluate : 8.276 Switching outliers to nearest non-outliers outliers start: 327 outliers final: 0 residues processed: 327 average time/residue: 0.7244 time to fit residues: 457.4452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 654 optimal weight: 7.9990 chunk 365 optimal weight: 5.9990 chunk 979 optimal weight: 4.9990 chunk 801 optimal weight: 10.0000 chunk 324 optimal weight: 2.9990 chunk 1179 optimal weight: 9.9990 chunk 1273 optimal weight: 0.9980 chunk 1050 optimal weight: 9.9990 chunk 1169 optimal weight: 0.9980 chunk 401 optimal weight: 7.9990 chunk 945 optimal weight: 5.9990 overall best weight: 3.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 ASN ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 158 GLN C 186 GLN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 ASN ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 298 HIS F 186 GLN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 298 HIS I 186 GLN ** O 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN H 172 ASN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 186 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN P 172 ASN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 11 ASN a 350 GLN ** g 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN g 298 HIS ** m 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN ** U 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 158 GLN U 164 ASN ** T 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 158 GLN V 5 GLN ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 158 GLN V 164 ASN ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 GLN e 9 ASN b 9 ASN ** b 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 9 ASN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 158 GLN h 9 ASN n 9 ASN ** i 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 158 GLN ** f 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 GLN ** l 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 9 ASN ** p 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 148 ASN s 37 GLN r 5 GLN r 63 ASN u 148 ASN u 158 GLN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8308 moved from start: 0.4262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.049 101568 Z= 0.317 Angle : 0.732 9.342 138120 Z= 0.379 Chirality : 0.047 0.301 15648 Planarity : 0.005 0.063 18216 Dihedral : 6.669 86.914 14232 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 14.30 Ramachandran Plot: Outliers : 1.81 % Allowed : 13.03 % Favored : 85.16 % Rotamer Outliers : 4.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.97 (0.07), residues: 13128 helix: 0.66 (0.09), residues: 3408 sheet: -3.11 (0.09), residues: 2640 loop : -2.97 (0.07), residues: 7080 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2545 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 457 poor density : 2088 time to evaluate : 8.518 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 457 outliers final: 227 residues processed: 2418 average time/residue: 0.9395 time to fit residues: 3920.9456 Evaluate side-chains 2078 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1851 time to evaluate : 8.362 Switching outliers to nearest non-outliers outliers start: 227 outliers final: 0 residues processed: 227 average time/residue: 0.7496 time to fit residues: 326.5269 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1164 optimal weight: 6.9990 chunk 886 optimal weight: 10.0000 chunk 611 optimal weight: 5.9990 chunk 130 optimal weight: 10.0000 chunk 562 optimal weight: 3.9990 chunk 791 optimal weight: 5.9990 chunk 1183 optimal weight: 7.9990 chunk 1252 optimal weight: 7.9990 chunk 618 optimal weight: 5.9990 chunk 1121 optimal weight: 0.0980 chunk 337 optimal weight: 9.9990 overall best weight: 4.4188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 298 HIS C 11 ASN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 11 ASN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 298 HIS I 133 HIS ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 133 HIS Q 186 GLN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 GLN J 74 ASN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 328 GLN P 137 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 74 ASN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 328 GLN ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 9 ASN ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 164 ASN ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 9 ASN ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 63 ASN ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8353 moved from start: 0.4786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.048 101568 Z= 0.399 Angle : 0.761 10.191 138120 Z= 0.396 Chirality : 0.049 0.286 15648 Planarity : 0.005 0.074 18216 Dihedral : 6.797 89.816 14232 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 15.97 Ramachandran Plot: Outliers : 1.71 % Allowed : 12.67 % Favored : 85.62 % Rotamer Outliers : 5.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.77 (0.07), residues: 13128 helix: 0.65 (0.09), residues: 3408 sheet: -2.97 (0.09), residues: 2640 loop : -2.74 (0.07), residues: 7080 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2490 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 520 poor density : 1970 time to evaluate : 8.726 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 520 outliers final: 291 residues processed: 2307 average time/residue: 0.9010 time to fit residues: 3579.9676 Evaluate side-chains 2104 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1813 time to evaluate : 8.410 Switching outliers to nearest non-outliers outliers start: 291 outliers final: 0 residues processed: 291 average time/residue: 0.7278 time to fit residues: 412.5694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1043 optimal weight: 1.9990 chunk 711 optimal weight: 4.9990 chunk 18 optimal weight: 0.5980 chunk 932 optimal weight: 4.9990 chunk 516 optimal weight: 7.9990 chunk 1068 optimal weight: 2.9990 chunk 865 optimal weight: 7.9990 chunk 1 optimal weight: 0.0980 chunk 639 optimal weight: 2.9990 chunk 1124 optimal weight: 0.0970 chunk 316 optimal weight: 8.9990 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 328 GLN ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 74 ASN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 GLN ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 328 GLN ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN H 172 ASN H 328 GLN L 124 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 137 GLN P 172 ASN ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 328 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 328 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 328 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 298 HIS ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 328 GLN U 5 GLN ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 GLN V 164 ASN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 71 ASN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 164 ASN ** l 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 moved from start: 0.5039 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.041 101568 Z= 0.183 Angle : 0.646 11.330 138120 Z= 0.338 Chirality : 0.045 0.226 15648 Planarity : 0.004 0.055 18216 Dihedral : 6.442 89.769 14232 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 13.95 Ramachandran Plot: Outliers : 1.65 % Allowed : 10.85 % Favored : 87.50 % Rotamer Outliers : 3.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.07), residues: 13128 helix: 1.18 (0.09), residues: 3408 sheet: -2.72 (0.09), residues: 2664 loop : -2.40 (0.07), residues: 7056 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2418 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 2106 time to evaluate : 8.621 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 312 outliers final: 113 residues processed: 2299 average time/residue: 0.9195 time to fit residues: 3615.2933 Evaluate side-chains 1997 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 113 poor density : 1884 time to evaluate : 8.256 Switching outliers to nearest non-outliers outliers start: 113 outliers final: 0 residues processed: 113 average time/residue: 0.7350 time to fit residues: 166.8998 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 421 optimal weight: 7.9990 chunk 1128 optimal weight: 9.9990 chunk 247 optimal weight: 4.9990 chunk 735 optimal weight: 10.0000 chunk 309 optimal weight: 8.9990 chunk 1253 optimal weight: 9.9990 chunk 1040 optimal weight: 5.9990 chunk 580 optimal weight: 10.0000 chunk 104 optimal weight: 0.8980 chunk 414 optimal weight: 0.1980 chunk 658 optimal weight: 8.9990 overall best weight: 4.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 ASN ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 11 ASN ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 186 GLN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 186 GLN J 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 328 GLN R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 186 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 71 ASN ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 9 ASN ** f 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.5247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.045 101568 Z= 0.373 Angle : 0.741 10.383 138120 Z= 0.385 Chirality : 0.048 0.237 15648 Planarity : 0.005 0.075 18216 Dihedral : 6.606 87.083 14232 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 15.93 Ramachandran Plot: Outliers : 1.65 % Allowed : 12.57 % Favored : 85.78 % Rotamer Outliers : 3.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.33 (0.07), residues: 13128 helix: 0.96 (0.09), residues: 3408 sheet: -2.77 (0.09), residues: 2856 loop : -2.36 (0.07), residues: 6864 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2232 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 1885 time to evaluate : 8.410 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 347 outliers final: 179 residues processed: 2085 average time/residue: 0.9032 time to fit residues: 3224.2342 Evaluate side-chains 1959 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1780 time to evaluate : 8.252 Switching outliers to nearest non-outliers outliers start: 179 outliers final: 0 residues processed: 179 average time/residue: 0.7516 time to fit residues: 261.2664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1208 optimal weight: 5.9990 chunk 141 optimal weight: 0.9990 chunk 714 optimal weight: 6.9990 chunk 915 optimal weight: 1.9990 chunk 709 optimal weight: 3.9990 chunk 1055 optimal weight: 0.0270 chunk 700 optimal weight: 8.9990 chunk 1249 optimal weight: 2.9990 chunk 781 optimal weight: 7.9990 chunk 761 optimal weight: 0.9980 chunk 576 optimal weight: 3.9990 overall best weight: 1.4044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 350 GLN ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 350 GLN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 186 GLN ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 328 GLN d 369 ASN ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 137 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 328 GLN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 GLN e 9 ASN e 37 GLN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 9 ASN b 78 GLN k 37 GLN ** k 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 9 ASN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 ASN n 78 GLN f 164 ASN ** l 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN ** s 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8279 moved from start: 0.5393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.043 101568 Z= 0.205 Angle : 0.667 12.891 138120 Z= 0.346 Chirality : 0.045 0.200 15648 Planarity : 0.004 0.101 18216 Dihedral : 6.383 86.063 14232 Min Nonbonded Distance : 2.013 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 1.66 % Allowed : 10.85 % Favored : 87.48 % Rotamer Outliers : 2.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.08), residues: 13128 helix: 1.24 (0.09), residues: 3408 sheet: -2.59 (0.09), residues: 2904 loop : -2.25 (0.08), residues: 6816 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2160 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1956 time to evaluate : 8.466 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 204 outliers final: 102 residues processed: 2082 average time/residue: 0.9311 time to fit residues: 3326.6329 Evaluate side-chains 1896 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 1794 time to evaluate : 8.328 Switching outliers to nearest non-outliers outliers start: 102 outliers final: 0 residues processed: 102 average time/residue: 0.7622 time to fit residues: 155.3977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 772 optimal weight: 6.9990 chunk 498 optimal weight: 9.9990 chunk 746 optimal weight: 10.0000 chunk 376 optimal weight: 7.9990 chunk 245 optimal weight: 9.9990 chunk 242 optimal weight: 0.5980 chunk 794 optimal weight: 9.9990 chunk 851 optimal weight: 10.0000 chunk 617 optimal weight: 6.9990 chunk 116 optimal weight: 0.0270 chunk 981 optimal weight: 5.9990 overall best weight: 4.1244 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 11 ASN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 133 HIS ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 124 GLN L 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 133 HIS ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 186 GLN d 186 GLN ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN ** V 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN ** s 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8346 moved from start: 0.5512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.055 101568 Z= 0.384 Angle : 0.759 12.855 138120 Z= 0.393 Chirality : 0.048 0.246 15648 Planarity : 0.005 0.083 18216 Dihedral : 6.557 89.326 14232 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 16.36 Ramachandran Plot: Outliers : 1.63 % Allowed : 12.58 % Favored : 85.79 % Rotamer Outliers : 2.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.25 (0.07), residues: 13128 helix: 0.94 (0.09), residues: 3408 sheet: -2.65 (0.09), residues: 2832 loop : -2.29 (0.07), residues: 6888 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2054 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1830 time to evaluate : 8.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 224 outliers final: 134 residues processed: 1951 average time/residue: 0.9258 time to fit residues: 3102.2531 Evaluate side-chains 1883 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 134 poor density : 1749 time to evaluate : 9.599 Switching outliers to nearest non-outliers outliers start: 134 outliers final: 0 residues processed: 134 average time/residue: 0.7853 time to fit residues: 208.8134 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 1136 optimal weight: 2.9990 chunk 1196 optimal weight: 5.9990 chunk 1091 optimal weight: 1.9990 chunk 1164 optimal weight: 3.9990 chunk 700 optimal weight: 9.9990 chunk 507 optimal weight: 1.9990 chunk 914 optimal weight: 8.9990 chunk 357 optimal weight: 9.9990 chunk 1051 optimal weight: 7.9990 chunk 1100 optimal weight: 4.9990 chunk 1159 optimal weight: 4.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 186 GLN ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 124 GLN ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 124 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 186 GLN ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN V 5 GLN Y 37 GLN e 9 ASN e 37 GLN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN ** h 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 37 GLN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 164 ASN s 37 GLN ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 37 GLN ** t 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8324 moved from start: 0.5615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.063 101568 Z= 0.317 Angle : 0.737 13.169 138120 Z= 0.380 Chirality : 0.048 0.243 15648 Planarity : 0.005 0.108 18216 Dihedral : 6.497 88.887 14232 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 1.62 % Allowed : 11.85 % Favored : 86.52 % Rotamer Outliers : 1.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.15 (0.07), residues: 13128 helix: 1.04 (0.09), residues: 3360 sheet: -2.69 (0.09), residues: 2736 loop : -2.18 (0.07), residues: 7032 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1950 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 1819 time to evaluate : 8.439 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 131 outliers final: 88 residues processed: 1889 average time/residue: 0.9288 time to fit residues: 3013.6657 Evaluate side-chains 1831 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 1743 time to evaluate : 8.364 Switching outliers to nearest non-outliers outliers start: 88 outliers final: 0 residues processed: 88 average time/residue: 0.7340 time to fit residues: 133.3907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 764 optimal weight: 5.9990 chunk 1230 optimal weight: 4.9990 chunk 751 optimal weight: 10.0000 chunk 583 optimal weight: 2.9990 chunk 855 optimal weight: 1.9990 chunk 1291 optimal weight: 0.0980 chunk 1188 optimal weight: 0.8980 chunk 1028 optimal weight: 0.8980 chunk 106 optimal weight: 1.9990 chunk 794 optimal weight: 2.9990 chunk 630 optimal weight: 4.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 328 GLN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 ASN D 186 GLN ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 328 GLN E 350 GLN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 350 GLN ** G 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 350 GLN M 124 GLN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 350 GLN ** H 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 186 GLN ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 74 ASN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN ** U 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 GLN ** V 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 9 ASN e 37 GLN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 9 ASN b 78 GLN h 9 ASN h 37 GLN ** h 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 164 ASN n 9 ASN c 5 GLN p 5 GLN s 37 GLN t 37 GLN v 5 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8252 moved from start: 0.5746 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.083 101568 Z= 0.190 Angle : 0.684 15.284 138120 Z= 0.353 Chirality : 0.046 0.256 15648 Planarity : 0.005 0.101 18216 Dihedral : 6.233 87.108 14232 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 14.66 Ramachandran Plot: Outliers : 1.60 % Allowed : 10.58 % Favored : 87.82 % Rotamer Outliers : 0.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.83 (0.08), residues: 13128 helix: 1.37 (0.09), residues: 3360 sheet: -2.53 (0.10), residues: 2472 loop : -2.05 (0.07), residues: 7296 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26256 Ramachandran restraints generated. 13128 Oldfield, 0 Emsley, 13128 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1992 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 1945 time to evaluate : 8.359 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 47 outliers final: 22 residues processed: 1973 average time/residue: 0.9379 time to fit residues: 3161.2018 Evaluate side-chains 1814 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 1792 time to evaluate : 8.335 Switching outliers to nearest non-outliers outliers start: 22 outliers final: 0 residues processed: 22 average time/residue: 0.8211 time to fit residues: 43.7472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1296 random chunks: chunk 816 optimal weight: 10.0000 chunk 1095 optimal weight: 8.9990 chunk 314 optimal weight: 6.9990 chunk 948 optimal weight: 6.9990 chunk 151 optimal weight: 0.9990 chunk 285 optimal weight: 10.0000 chunk 1029 optimal weight: 10.0000 chunk 430 optimal weight: 5.9990 chunk 1057 optimal weight: 0.9980 chunk 130 optimal weight: 10.0000 chunk 189 optimal weight: 8.9990 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN ** B 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 186 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 186 GLN ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 186 GLN ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 124 GLN M 11 ASN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 77 GLN ** H 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 124 GLN L 186 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 137 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 186 GLN X 328 GLN d 186 GLN ** d 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 122 ASN ** a 248 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN g 74 ASN m 122 ASN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN ** U 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 37 GLN V 5 GLN ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN ** s 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 37 GLN ** t 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.128525 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.117049 restraints weight = 158972.056| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.119711 restraints weight = 78695.142| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3273 r_free = 0.3273 target = 0.121481 restraints weight = 45746.551| |-----------------------------------------------------------------------------| r_work (final): 0.3275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8278 moved from start: 0.5780 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.087 101568 Z= 0.407 Angle : 0.791 14.803 138120 Z= 0.406 Chirality : 0.049 0.268 15648 Planarity : 0.005 0.103 18216 Dihedral : 6.486 87.222 14232 Min Nonbonded Distance : 1.958 Molprobity Statistics. All-atom Clashscore : 16.64 Ramachandran Plot: Outliers : 1.54 % Allowed : 12.71 % Favored : 85.76 % Rotamer Outliers : 1.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.07), residues: 13128 helix: 0.99 (0.09), residues: 3360 sheet: -2.61 (0.09), residues: 2736 loop : -2.09 (0.07), residues: 7032 =============================================================================== Job complete usr+sys time: 46272.59 seconds wall clock time: 798 minutes 26.61 seconds (47906.61 seconds total)