Starting phenix.real_space_refine (version: dev) on Mon Dec 19 03:43:37 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/12_2022/3j9q_6270.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/12_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_6270/12_2022/3j9q_6270.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/12_2022/3j9q_6270.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/12_2022/3j9q_6270.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9q_6270/12_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-4807/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: 40.41, 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: 30.67 Conformation dependent library (CDL) restraints added in 11.0 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: 4.80 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: 44.96 Time building geometry restraints manager: 33.64 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: 2.620 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 20.880 Check model and map are aligned: 1.150 Convert atoms to be neutral: 0.670 Process input model: 199.590 Find NCS groups from input model: 5.450 Set up NCS constraints: 1.150 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: 0.010 Load rotamer database and sin/cos tables:2.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 233.850 ------------------------------------------------------------------------------- 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 : 8.325 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: 0.9496 time to fit residues: 7045.6056 Evaluate side-chains 2375 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 2127 time to evaluate : 8.349 Switching outliers to nearest non-outliers outliers start: 248 outliers final: 0 residues processed: 248 average time/residue: 0.6916 time to fit residues: 339.2468 ------------------------------------------------------------------------------- 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 I 74 ASN 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 Q 74 ASN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 369 ASN L 137 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 ** 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 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 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 158 GLN l 9 ASN l 11 ASN l 37 GLN ** l 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 78 GLN p 11 ASN p 158 GLN ** p 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 158 GLN s 37 GLN s 63 ASN s 158 GLN 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: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8270 moved from start: 0.3437 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.037 101568 Z= 0.303 Angle : 0.761 8.683 138120 Z= 0.397 Chirality : 0.048 0.249 15648 Planarity : 0.004 0.034 18216 Dihedral : 6.780 82.169 14232 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 12.76 Ramachandran Plot: Outliers : 1.94 % Allowed : 12.71 % Favored : 85.35 % Rotamer Outliers : 5.99 % 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: 0.05 (0.09), residues: 3408 sheet: -3.69 (0.08), residues: 2352 loop : -3.40 (0.07), residues: 7368 *********************** 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 2944 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 612 poor density : 2332 time to evaluate : 10.215 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 outliers start: 612 outliers final: 339 residues processed: 2780 average time/residue: 0.9377 time to fit residues: 4527.4527 Evaluate side-chains 2320 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1981 time to evaluate : 8.411 Switching outliers to nearest non-outliers outliers start: 339 outliers final: 0 residues processed: 339 average time/residue: 0.7306 time to fit residues: 481.5376 ------------------------------------------------------------------------------- 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: 8.9990 chunk 365 optimal weight: 0.4980 chunk 979 optimal weight: 9.9990 chunk 801 optimal weight: 2.9990 chunk 324 optimal weight: 0.8980 chunk 1179 optimal weight: 10.0000 chunk 1273 optimal weight: 6.9990 chunk 1050 optimal weight: 8.9990 chunk 1169 optimal weight: 1.9990 chunk 401 optimal weight: 9.9990 chunk 945 optimal weight: 4.9990 overall best weight: 2.2786 ------------------------------------------------------------------------------- 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 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 298 HIS F 186 GLN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 186 GLN Q 74 ASN Q 133 HIS Q 186 GLN ** H 77 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN H 172 ASN ** H 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 74 ASN R 186 GLN ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 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 350 GLN ** g 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** m 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 5 GLN U 37 GLN U 78 GLN U 158 GLN U 164 ASN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 78 GLN ** 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 k 37 GLN ** k 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 158 GLN h 9 ASN n 9 ASN ** c 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 78 GLN i 158 GLN ** f 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 158 GLN ** l 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 158 GLN p 9 ASN ** p 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 148 ASN q 158 GLN s 37 GLN s 158 GLN r 5 GLN ** r 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 ASN u 158 GLN ** v 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8272 moved from start: 0.4191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.037 101568 Z= 0.249 Angle : 0.694 9.376 138120 Z= 0.360 Chirality : 0.046 0.336 15648 Planarity : 0.004 0.043 18216 Dihedral : 6.541 84.838 14232 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 13.44 Ramachandran Plot: Outliers : 1.80 % Allowed : 12.37 % Favored : 85.83 % Rotamer Outliers : 4.00 % 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: -2.90 (0.07), residues: 13128 helix: 0.79 (0.09), residues: 3408 sheet: -3.10 (0.09), residues: 2640 loop : -2.95 (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 2556 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 2147 time to evaluate : 11.279 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: 409 outliers final: 170 residues processed: 2438 average time/residue: 0.8957 time to fit residues: 3753.0599 Evaluate side-chains 2058 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 170 poor density : 1888 time to evaluate : 8.456 Switching outliers to nearest non-outliers outliers start: 170 outliers final: 0 residues processed: 170 average time/residue: 0.7513 time to fit residues: 248.6081 ------------------------------------------------------------------------------- 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: 7.9990 chunk 886 optimal weight: 9.9990 chunk 611 optimal weight: 9.9990 chunk 130 optimal weight: 10.0000 chunk 562 optimal weight: 3.9990 chunk 791 optimal weight: 5.9990 chunk 1183 optimal weight: 10.0000 chunk 1252 optimal weight: 5.9990 chunk 618 optimal weight: 8.9990 chunk 1121 optimal weight: 4.9990 chunk 337 optimal weight: 10.0000 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 GLN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 124 GLN G 298 HIS I 74 ASN I 133 HIS ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 74 ASN J 186 GLN P 137 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 328 GLN R 186 GLN ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN g 11 ASN ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 164 ASN ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 9 ASN ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 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** ** f 71 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 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 moved from start: 0.4826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 0.055 101568 Z= 0.510 Angle : 0.833 11.381 138120 Z= 0.431 Chirality : 0.051 0.218 15648 Planarity : 0.005 0.089 18216 Dihedral : 6.999 89.604 14232 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 17.36 Ramachandran Plot: Outliers : 1.73 % Allowed : 13.36 % Favored : 84.91 % Rotamer Outliers : 6.09 % 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: -2.93 (0.07), residues: 13128 helix: 0.45 (0.09), residues: 3408 sheet: -3.16 (0.09), residues: 2760 loop : -2.73 (0.07), residues: 6960 *********************** 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 2559 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 623 poor density : 1936 time to evaluate : 8.383 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: 623 outliers final: 375 residues processed: 2363 average time/residue: 0.8918 time to fit residues: 3665.8538 Evaluate side-chains 2156 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 1781 time to evaluate : 8.338 Switching outliers to nearest non-outliers outliers start: 375 outliers final: 0 residues processed: 375 average time/residue: 0.7182 time to fit residues: 520.0853 ------------------------------------------------------------------------------- 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: 0.7980 chunk 711 optimal weight: 6.9990 chunk 18 optimal weight: 0.0570 chunk 932 optimal weight: 0.7980 chunk 516 optimal weight: 0.9990 chunk 1068 optimal weight: 0.9980 chunk 865 optimal weight: 0.8980 chunk 1 optimal weight: 10.0000 chunk 639 optimal weight: 5.9990 chunk 1124 optimal weight: 3.9990 chunk 316 optimal weight: 1.9990 overall best weight: 0.7098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 252 ASN A 328 GLN ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 298 HIS ** 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 11 ASN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 74 ASN ** G 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 328 GLN L 124 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 328 GLN ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 328 GLN P 137 GLN P 172 ASN ** P 252 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** R 328 GLN ** 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 328 GLN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 328 GLN U 5 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 GLN V 164 ASN ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 11 ASN ** 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** h 11 ASN ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 164 ASN ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8257 moved from start: 0.5045 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.038 101568 Z= 0.169 Angle : 0.649 10.603 138120 Z= 0.340 Chirality : 0.045 0.214 15648 Planarity : 0.004 0.051 18216 Dihedral : 6.487 89.897 14232 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 14.38 Ramachandran Plot: Outliers : 1.67 % Allowed : 10.60 % Favored : 87.73 % Rotamer Outliers : 2.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.07), residues: 13128 helix: 1.14 (0.09), residues: 3408 sheet: -2.88 (0.09), residues: 2472 loop : -2.42 (0.07), residues: 7248 *********************** 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 2381 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 2107 time to evaluate : 8.399 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 outliers start: 274 outliers final: 84 residues processed: 2279 average time/residue: 0.9032 time to fit residues: 3533.1189 Evaluate side-chains 1946 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 1862 time to evaluate : 8.445 Switching outliers to nearest non-outliers outliers start: 84 outliers final: 0 residues processed: 84 average time/residue: 0.7443 time to fit residues: 127.7159 ------------------------------------------------------------------------------- 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: 10.0000 chunk 1128 optimal weight: 8.9990 chunk 247 optimal weight: 8.9990 chunk 735 optimal weight: 8.9990 chunk 309 optimal weight: 9.9990 chunk 1253 optimal weight: 9.9990 chunk 1040 optimal weight: 7.9990 chunk 580 optimal weight: 10.0000 chunk 104 optimal weight: 5.9990 chunk 414 optimal weight: 3.9990 chunk 658 optimal weight: 10.0000 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 328 GLN ** S 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 328 GLN E 74 ASN F 11 ASN G 11 ASN K 11 ASN I 328 GLN O 124 GLN Q 186 GLN H 137 GLN H 172 ASN ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 124 GLN J 186 GLN P 137 GLN P 172 ASN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN R 328 GLN X 328 GLN d 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 328 GLN j 328 GLN g 186 GLN g 328 GLN m 328 GLN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN ** W 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 148 ASN ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** f 9 ASN ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 0.5352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.009 0.059 101568 Z= 0.611 Angle : 0.885 11.678 138120 Z= 0.458 Chirality : 0.053 0.278 15648 Planarity : 0.006 0.064 18216 Dihedral : 7.083 86.525 14232 Min Nonbonded Distance : 1.949 Molprobity Statistics. All-atom Clashscore : 18.58 Ramachandran Plot: Outliers : 1.67 % Allowed : 14.02 % Favored : 84.32 % Rotamer Outliers : 4.25 % 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: -2.74 (0.07), residues: 13128 helix: 0.41 (0.09), residues: 3408 sheet: -3.25 (0.09), residues: 2376 loop : -2.49 (0.07), residues: 7344 *********************** 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 2250 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 1815 time to evaluate : 8.500 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 outliers start: 435 outliers final: 261 residues processed: 2078 average time/residue: 0.9448 time to fit residues: 3414.5663 Evaluate side-chains 1953 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1692 time to evaluate : 8.467 Switching outliers to nearest non-outliers outliers start: 261 outliers final: 0 residues processed: 261 average time/residue: 0.7483 time to fit residues: 378.3986 ------------------------------------------------------------------------------- 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: 0.9990 chunk 141 optimal weight: 0.9990 chunk 714 optimal weight: 0.9990 chunk 915 optimal weight: 5.9990 chunk 709 optimal weight: 0.9980 chunk 1055 optimal weight: 5.9990 chunk 700 optimal weight: 7.9990 chunk 1249 optimal weight: 0.9980 chunk 781 optimal weight: 1.9990 chunk 761 optimal weight: 0.6980 chunk 576 optimal weight: 0.9980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 328 GLN ** S 148 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** D 328 GLN ** 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** I 328 GLN ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN H 172 ASN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 328 GLN X 186 GLN ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 328 GLN ** d 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 186 GLN ** d 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 328 GLN ** d 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 328 GLN j 137 GLN j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 328 GLN g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 328 GLN m 193 ASN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 328 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 37 GLN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 78 GLN h 9 ASN h 37 GLN ** h 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 78 GLN ** n 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 11 ASN q 11 ASN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8267 moved from start: 0.5473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.053 101568 Z= 0.181 Angle : 0.670 12.591 138120 Z= 0.348 Chirality : 0.045 0.216 15648 Planarity : 0.004 0.049 18216 Dihedral : 6.492 86.250 14232 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 1.61 % Allowed : 9.78 % Favored : 88.60 % Rotamer Outliers : 1.85 % 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: -2.12 (0.07), residues: 13128 helix: 1.18 (0.09), residues: 3408 sheet: -2.77 (0.09), residues: 2472 loop : -2.26 (0.07), residues: 7248 *********************** 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 2181 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1992 time to evaluate : 8.336 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: 189 outliers final: 85 residues processed: 2108 average time/residue: 0.8879 time to fit residues: 3234.0026 Evaluate side-chains 1875 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 1790 time to evaluate : 8.392 Switching outliers to nearest non-outliers outliers start: 85 outliers final: 0 residues processed: 85 average time/residue: 0.7145 time to fit residues: 125.9869 ------------------------------------------------------------------------------- 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: 8.9990 chunk 498 optimal weight: 0.9990 chunk 746 optimal weight: 10.0000 chunk 376 optimal weight: 5.9990 chunk 245 optimal weight: 0.2980 chunk 242 optimal weight: 6.9990 chunk 794 optimal weight: 10.0000 chunk 851 optimal weight: 10.0000 chunk 617 optimal weight: 6.9990 chunk 116 optimal weight: 10.0000 chunk 981 optimal weight: 9.9990 overall best weight: 4.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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** ** 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** I 186 GLN ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 350 GLN H 133 HIS H 137 GLN H 172 ASN J 186 GLN P 137 GLN P 172 ASN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 186 GLN ** R 252 ASN ** 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 186 GLN ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** m 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 9 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 9 ASN ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 37 GLN ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8352 moved from start: 0.5567 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.056 101568 Z= 0.399 Angle : 0.769 12.012 138120 Z= 0.397 Chirality : 0.049 0.269 15648 Planarity : 0.005 0.052 18216 Dihedral : 6.613 85.939 14232 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 16.81 Ramachandran Plot: Outliers : 1.61 % Allowed : 12.58 % Favored : 85.80 % Rotamer Outliers : 2.21 % 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: -2.29 (0.07), residues: 13128 helix: 0.89 (0.09), residues: 3408 sheet: -2.80 (0.09), residues: 2448 loop : -2.32 (0.07), residues: 7272 *********************** 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 2031 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 1805 time to evaluate : 8.876 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 outliers start: 226 outliers final: 141 residues processed: 1910 average time/residue: 0.9053 time to fit residues: 2990.0570 Evaluate side-chains 1875 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1734 time to evaluate : 8.453 Switching outliers to nearest non-outliers outliers start: 141 outliers final: 0 residues processed: 141 average time/residue: 0.7305 time to fit residues: 206.0011 ------------------------------------------------------------------------------- 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: 1.9990 chunk 1196 optimal weight: 0.8980 chunk 1091 optimal weight: 0.5980 chunk 1164 optimal weight: 2.9990 chunk 700 optimal weight: 10.0000 chunk 507 optimal weight: 0.8980 chunk 914 optimal weight: 4.9990 chunk 357 optimal weight: 9.9990 chunk 1051 optimal weight: 4.9990 chunk 1100 optimal weight: 1.9990 chunk 1159 optimal weight: 7.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** S 148 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 124 GLN ** E 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 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 11 ASN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 GLN H 172 ASN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 74 ASN ** 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 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 GLN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 GLN 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** b 78 GLN ** h 9 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** c 5 GLN ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 5 GLN s 37 GLN t 37 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8261 moved from start: 0.5718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.051 101568 Z= 0.195 Angle : 0.678 12.105 138120 Z= 0.351 Chirality : 0.046 0.216 15648 Planarity : 0.004 0.055 18216 Dihedral : 6.357 85.999 14232 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 15.10 Ramachandran Plot: Outliers : 1.61 % Allowed : 9.94 % Favored : 88.45 % Rotamer Outliers : 0.93 % 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: -1.92 (0.08), residues: 13128 helix: 1.31 (0.09), residues: 3360 sheet: -2.61 (0.09), residues: 2472 loop : -2.11 (0.07), residues: 7296 *********************** 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 2011 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1916 time to evaluate : 11.717 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 outliers start: 95 outliers final: 45 residues processed: 1965 average time/residue: 0.8993 time to fit residues: 3046.9104 Evaluate side-chains 1837 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 1792 time to evaluate : 8.401 Switching outliers to nearest non-outliers outliers start: 45 outliers final: 0 residues processed: 45 average time/residue: 0.7395 time to fit residues: 73.8100 ------------------------------------------------------------------------------- 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: 10.0000 chunk 1230 optimal weight: 0.7980 chunk 751 optimal weight: 0.8980 chunk 583 optimal weight: 6.9990 chunk 855 optimal weight: 0.5980 chunk 1291 optimal weight: 8.9990 chunk 1188 optimal weight: 2.9990 chunk 1028 optimal weight: 6.9990 chunk 106 optimal weight: 3.9990 chunk 794 optimal weight: 3.9990 chunk 630 optimal weight: 0.8980 overall best weight: 1.2382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 37 GLN ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 328 GLN ** 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** E 328 GLN E 350 GLN ** F 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 350 GLN M 11 ASN ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 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 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 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 369 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 122 ASN ** a 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 74 ASN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 122 ASN ** m 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 37 GLN ** V 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 GLN ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN ** h 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 5 GLN o 158 GLN ** p 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN ** r 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 37 GLN ** v 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.5813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.064 101568 Z= 0.195 Angle : 0.681 13.306 138120 Z= 0.351 Chirality : 0.046 0.226 15648 Planarity : 0.005 0.064 18216 Dihedral : 6.210 86.926 14232 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 1.57 % Allowed : 10.65 % Favored : 87.78 % Rotamer Outliers : 0.64 % 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: -1.78 (0.08), residues: 13128 helix: 1.40 (0.09), residues: 3360 sheet: -2.43 (0.10), residues: 2448 loop : -2.05 (0.07), residues: 7320 ********************** 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 1959 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 1894 time to evaluate : 8.554 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: 65 outliers final: 43 residues processed: 1926 average time/residue: 0.8980 time to fit residues: 2981.3820 Evaluate side-chains 1820 residues out of total 10224 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 1777 time to evaluate : 8.318 Switching outliers to nearest non-outliers outliers start: 43 outliers final: 0 residues processed: 43 average time/residue: 0.8054 time to fit residues: 74.2659 ------------------------------------------------------------------------------- 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: 0.9980 chunk 314 optimal weight: 7.9990 chunk 948 optimal weight: 0.9980 chunk 151 optimal weight: 0.0060 chunk 285 optimal weight: 10.0000 chunk 1029 optimal weight: 7.9990 chunk 430 optimal weight: 7.9990 chunk 1057 optimal weight: 0.8980 chunk 130 optimal weight: 10.0000 chunk 189 optimal weight: 8.9990 overall best weight: 2.1798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 124 GLN A 328 GLN S 37 GLN ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 186 GLN ** B 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 186 GLN ** C 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 252 ASN ** 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 367 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 124 GLN ** L 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 328 GLN ** P 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 328 GLN X 186 GLN ** X 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 186 GLN ** j 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 186 GLN ** g 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 124 GLN ** m 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 9 ASN ** U 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 37 GLN ** V 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 5 GLN ** Z 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 GLN ** e 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 9 ASN ** b 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 37 GLN k 63 ASN ** h 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 9 ASN ** n 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 5 GLN ** l 9 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN t 37 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.133506 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.121879 restraints weight = 156270.041| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3318 r_free = 0.3318 target = 0.124564 restraints weight = 77176.421| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3341 r_free = 0.3341 target = 0.126316 restraints weight = 44931.806| |-----------------------------------------------------------------------------| r_work (final): 0.3345 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.5860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.059 101568 Z= 0.249 Angle : 0.700 13.214 138120 Z= 0.360 Chirality : 0.046 0.313 15648 Planarity : 0.005 0.071 18216 Dihedral : 6.227 88.764 14232 Min Nonbonded Distance : 2.035 Molprobity Statistics. All-atom Clashscore : 15.18 Ramachandran Plot: Outliers : 1.53 % Allowed : 11.24 % Favored : 87.23 % Rotamer Outliers : 0.70 % 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: -1.76 (0.08), residues: 13128 helix: 1.35 (0.09), residues: 3360 sheet: -2.40 (0.10), residues: 2448 loop : -2.01 (0.07), residues: 7320 =============================================================================== Job complete usr+sys time: 46255.99 seconds wall clock time: 798 minutes 48.32 seconds (47928.32 seconds total)