Starting phenix.real_space_refine (version: dev) on Sat Dec 17 07:08:50 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/12_2022/7q5r_13845.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/12_2022/7q5r_13845.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.84 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/12_2022/7q5r_13845.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/12_2022/7q5r_13845.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/12_2022/7q5r_13845.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/12_2022/7q5r_13845.pdb" } resolution = 3.84 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= 0.003 sd= 0.150 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 GLU 21": "OE1" <-> "OE2" Residue "A GLU 30": "OE1" <-> "OE2" Residue "A GLU 48": "OE1" <-> "OE2" Residue "A TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 109": "OE1" <-> "OE2" Residue "A GLU 114": "OE1" <-> "OE2" Residue "A GLU 122": "OE1" <-> "OE2" Residue "A GLU 135": "OE1" <-> "OE2" Residue "A TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 154": "OE1" <-> "OE2" Residue "A GLU 181": "OE1" <-> "OE2" Residue "A GLU 183": "OE1" <-> "OE2" Residue "A GLU 190": "OE1" <-> "OE2" Residue "A GLU 213": "OE1" <-> "OE2" Residue "A GLU 217": "OE1" <-> "OE2" Residue "A GLU 223": "OE1" <-> "OE2" Residue "A GLU 227": "OE1" <-> "OE2" Residue "B GLU 21": "OE1" <-> "OE2" Residue "B GLU 30": "OE1" <-> "OE2" Residue "B GLU 48": "OE1" <-> "OE2" Residue "B TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 109": "OE1" <-> "OE2" Residue "B GLU 114": "OE1" <-> "OE2" Residue "B GLU 122": "OE1" <-> "OE2" Residue "B GLU 135": "OE1" <-> "OE2" Residue "B TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 154": "OE1" <-> "OE2" Residue "B GLU 181": "OE1" <-> "OE2" Residue "B GLU 183": "OE1" <-> "OE2" Residue "B GLU 190": "OE1" <-> "OE2" Residue "B GLU 213": "OE1" <-> "OE2" Residue "B GLU 217": "OE1" <-> "OE2" Residue "B GLU 223": "OE1" <-> "OE2" Residue "B GLU 227": "OE1" <-> "OE2" Residue "C GLU 21": "OE1" <-> "OE2" Residue "C GLU 30": "OE1" <-> "OE2" Residue "C GLU 48": "OE1" <-> "OE2" Residue "C TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 109": "OE1" <-> "OE2" Residue "C GLU 114": "OE1" <-> "OE2" Residue "C GLU 122": "OE1" <-> "OE2" Residue "C GLU 135": "OE1" <-> "OE2" Residue "C TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 154": "OE1" <-> "OE2" Residue "C GLU 181": "OE1" <-> "OE2" Residue "C GLU 183": "OE1" <-> "OE2" Residue "C GLU 190": "OE1" <-> "OE2" Residue "C GLU 213": "OE1" <-> "OE2" Residue "C GLU 217": "OE1" <-> "OE2" Residue "C GLU 223": "OE1" <-> "OE2" Residue "C GLU 227": "OE1" <-> "OE2" Residue "D GLU 21": "OE1" <-> "OE2" Residue "D GLU 30": "OE1" <-> "OE2" Residue "D GLU 48": "OE1" <-> "OE2" Residue "D TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 109": "OE1" <-> "OE2" Residue "D GLU 114": "OE1" <-> "OE2" Residue "D GLU 122": "OE1" <-> "OE2" Residue "D GLU 135": "OE1" <-> "OE2" Residue "D TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 154": "OE1" <-> "OE2" Residue "D GLU 181": "OE1" <-> "OE2" Residue "D GLU 183": "OE1" <-> "OE2" Residue "D GLU 190": "OE1" <-> "OE2" Residue "D GLU 213": "OE1" <-> "OE2" Residue "D GLU 217": "OE1" <-> "OE2" Residue "D GLU 223": "OE1" <-> "OE2" Residue "D GLU 227": "OE1" <-> "OE2" Residue "E GLU 21": "OE1" <-> "OE2" Residue "E GLU 30": "OE1" <-> "OE2" Residue "E GLU 48": "OE1" <-> "OE2" Residue "E TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 109": "OE1" <-> "OE2" Residue "E GLU 114": "OE1" <-> "OE2" Residue "E GLU 122": "OE1" <-> "OE2" Residue "E GLU 135": "OE1" <-> "OE2" Residue "E TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 154": "OE1" <-> "OE2" Residue "E GLU 181": "OE1" <-> "OE2" Residue "E GLU 183": "OE1" <-> "OE2" Residue "E GLU 190": "OE1" <-> "OE2" Residue "E GLU 213": "OE1" <-> "OE2" Residue "E GLU 217": "OE1" <-> "OE2" Residue "E GLU 223": "OE1" <-> "OE2" Residue "E GLU 227": "OE1" <-> "OE2" Residue "F GLU 21": "OE1" <-> "OE2" Residue "F GLU 30": "OE1" <-> "OE2" Residue "F GLU 48": "OE1" <-> "OE2" Residue "F TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 109": "OE1" <-> "OE2" Residue "F GLU 114": "OE1" <-> "OE2" Residue "F GLU 122": "OE1" <-> "OE2" Residue "F GLU 135": "OE1" <-> "OE2" Residue "F TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 154": "OE1" <-> "OE2" Residue "F GLU 181": "OE1" <-> "OE2" Residue "F GLU 183": "OE1" <-> "OE2" Residue "F GLU 190": "OE1" <-> "OE2" Residue "F GLU 213": "OE1" <-> "OE2" Residue "F GLU 217": "OE1" <-> "OE2" Residue "F GLU 223": "OE1" <-> "OE2" Residue "F GLU 227": "OE1" <-> "OE2" Residue "G GLU 21": "OE1" <-> "OE2" Residue "G GLU 30": "OE1" <-> "OE2" Residue "G GLU 48": "OE1" <-> "OE2" Residue "G TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 109": "OE1" <-> "OE2" Residue "G GLU 114": "OE1" <-> "OE2" Residue "G GLU 122": "OE1" <-> "OE2" Residue "G GLU 135": "OE1" <-> "OE2" Residue "G TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 154": "OE1" <-> "OE2" Residue "G GLU 181": "OE1" <-> "OE2" Residue "G GLU 183": "OE1" <-> "OE2" Residue "G GLU 190": "OE1" <-> "OE2" Residue "G GLU 213": "OE1" <-> "OE2" Residue "G GLU 217": "OE1" <-> "OE2" Residue "G GLU 223": "OE1" <-> "OE2" Residue "G GLU 227": "OE1" <-> "OE2" Residue "H GLU 21": "OE1" <-> "OE2" Residue "H GLU 30": "OE1" <-> "OE2" Residue "H GLU 48": "OE1" <-> "OE2" Residue "H TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 109": "OE1" <-> "OE2" Residue "H GLU 114": "OE1" <-> "OE2" Residue "H GLU 122": "OE1" <-> "OE2" Residue "H GLU 135": "OE1" <-> "OE2" Residue "H TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 154": "OE1" <-> "OE2" Residue "H GLU 181": "OE1" <-> "OE2" Residue "H GLU 183": "OE1" <-> "OE2" Residue "H GLU 190": "OE1" <-> "OE2" Residue "H GLU 213": "OE1" <-> "OE2" Residue "H GLU 217": "OE1" <-> "OE2" Residue "H GLU 223": "OE1" <-> "OE2" Residue "H GLU 227": "OE1" <-> "OE2" Residue "I GLU 21": "OE1" <-> "OE2" Residue "I GLU 30": "OE1" <-> "OE2" Residue "I GLU 48": "OE1" <-> "OE2" Residue "I TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 109": "OE1" <-> "OE2" Residue "I GLU 114": "OE1" <-> "OE2" Residue "I GLU 122": "OE1" <-> "OE2" Residue "I GLU 135": "OE1" <-> "OE2" Residue "I TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 154": "OE1" <-> "OE2" Residue "I GLU 181": "OE1" <-> "OE2" Residue "I GLU 183": "OE1" <-> "OE2" Residue "I GLU 190": "OE1" <-> "OE2" Residue "I GLU 213": "OE1" <-> "OE2" Residue "I GLU 217": "OE1" <-> "OE2" Residue "I GLU 223": "OE1" <-> "OE2" Residue "I GLU 227": "OE1" <-> "OE2" Residue "J GLU 21": "OE1" <-> "OE2" Residue "J GLU 30": "OE1" <-> "OE2" Residue "J GLU 48": "OE1" <-> "OE2" Residue "J TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 109": "OE1" <-> "OE2" Residue "J GLU 114": "OE1" <-> "OE2" Residue "J GLU 122": "OE1" <-> "OE2" Residue "J GLU 135": "OE1" <-> "OE2" Residue "J TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 154": "OE1" <-> "OE2" Residue "J GLU 181": "OE1" <-> "OE2" Residue "J GLU 183": "OE1" <-> "OE2" Residue "J GLU 190": "OE1" <-> "OE2" Residue "J GLU 213": "OE1" <-> "OE2" Residue "J GLU 217": "OE1" <-> "OE2" Residue "J GLU 223": "OE1" <-> "OE2" Residue "J GLU 227": "OE1" <-> "OE2" Residue "K GLU 21": "OE1" <-> "OE2" Residue "K GLU 30": "OE1" <-> "OE2" Residue "K GLU 48": "OE1" <-> "OE2" Residue "K TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 109": "OE1" <-> "OE2" Residue "K GLU 114": "OE1" <-> "OE2" Residue "K GLU 122": "OE1" <-> "OE2" Residue "K GLU 135": "OE1" <-> "OE2" Residue "K TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 154": "OE1" <-> "OE2" Residue "K GLU 181": "OE1" <-> "OE2" Residue "K GLU 183": "OE1" <-> "OE2" Residue "K GLU 190": "OE1" <-> "OE2" Residue "K GLU 213": "OE1" <-> "OE2" Residue "K GLU 217": "OE1" <-> "OE2" Residue "K GLU 223": "OE1" <-> "OE2" Residue "K GLU 227": "OE1" <-> "OE2" Residue "L GLU 21": "OE1" <-> "OE2" Residue "L GLU 30": "OE1" <-> "OE2" Residue "L GLU 48": "OE1" <-> "OE2" Residue "L TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 109": "OE1" <-> "OE2" Residue "L GLU 114": "OE1" <-> "OE2" Residue "L GLU 122": "OE1" <-> "OE2" Residue "L GLU 135": "OE1" <-> "OE2" Residue "L TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 154": "OE1" <-> "OE2" Residue "L GLU 181": "OE1" <-> "OE2" Residue "L GLU 183": "OE1" <-> "OE2" Residue "L GLU 190": "OE1" <-> "OE2" Residue "L GLU 213": "OE1" <-> "OE2" Residue "L GLU 217": "OE1" <-> "OE2" Residue "L GLU 223": "OE1" <-> "OE2" Residue "L GLU 227": "OE1" <-> "OE2" Residue "M GLU 21": "OE1" <-> "OE2" Residue "M GLU 30": "OE1" <-> "OE2" Residue "M GLU 48": "OE1" <-> "OE2" Residue "M TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 109": "OE1" <-> "OE2" Residue "M GLU 114": "OE1" <-> "OE2" Residue "M GLU 122": "OE1" <-> "OE2" Residue "M GLU 135": "OE1" <-> "OE2" Residue "M TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 154": "OE1" <-> "OE2" Residue "M GLU 181": "OE1" <-> "OE2" Residue "M GLU 183": "OE1" <-> "OE2" Residue "M GLU 190": "OE1" <-> "OE2" Residue "M GLU 213": "OE1" <-> "OE2" Residue "M GLU 217": "OE1" <-> "OE2" Residue "M GLU 223": "OE1" <-> "OE2" Residue "M GLU 227": "OE1" <-> "OE2" Residue "N GLU 21": "OE1" <-> "OE2" Residue "N GLU 30": "OE1" <-> "OE2" Residue "N GLU 48": "OE1" <-> "OE2" Residue "N TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 109": "OE1" <-> "OE2" Residue "N GLU 114": "OE1" <-> "OE2" Residue "N GLU 122": "OE1" <-> "OE2" Residue "N GLU 135": "OE1" <-> "OE2" Residue "N TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 154": "OE1" <-> "OE2" Residue "N GLU 181": "OE1" <-> "OE2" Residue "N GLU 183": "OE1" <-> "OE2" Residue "N GLU 190": "OE1" <-> "OE2" Residue "N GLU 213": "OE1" <-> "OE2" Residue "N GLU 217": "OE1" <-> "OE2" Residue "N GLU 223": "OE1" <-> "OE2" Residue "N GLU 227": "OE1" <-> "OE2" Residue "O GLU 21": "OE1" <-> "OE2" Residue "O GLU 30": "OE1" <-> "OE2" Residue "O GLU 48": "OE1" <-> "OE2" Residue "O TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 109": "OE1" <-> "OE2" Residue "O GLU 114": "OE1" <-> "OE2" Residue "O GLU 122": "OE1" <-> "OE2" Residue "O GLU 135": "OE1" <-> "OE2" Residue "O TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 154": "OE1" <-> "OE2" Residue "O GLU 181": "OE1" <-> "OE2" Residue "O GLU 183": "OE1" <-> "OE2" Residue "O GLU 190": "OE1" <-> "OE2" Residue "O GLU 213": "OE1" <-> "OE2" Residue "O GLU 217": "OE1" <-> "OE2" Residue "O GLU 223": "OE1" <-> "OE2" Residue "O GLU 227": "OE1" <-> "OE2" Residue "P GLU 21": "OE1" <-> "OE2" Residue "P GLU 30": "OE1" <-> "OE2" Residue "P GLU 48": "OE1" <-> "OE2" Residue "P TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 109": "OE1" <-> "OE2" Residue "P GLU 114": "OE1" <-> "OE2" Residue "P GLU 122": "OE1" <-> "OE2" Residue "P GLU 135": "OE1" <-> "OE2" Residue "P TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 154": "OE1" <-> "OE2" Residue "P GLU 181": "OE1" <-> "OE2" Residue "P GLU 183": "OE1" <-> "OE2" Residue "P GLU 190": "OE1" <-> "OE2" Residue "P GLU 213": "OE1" <-> "OE2" Residue "P GLU 217": "OE1" <-> "OE2" Residue "P GLU 223": "OE1" <-> "OE2" Residue "P GLU 227": "OE1" <-> "OE2" Residue "Q GLU 21": "OE1" <-> "OE2" Residue "Q GLU 30": "OE1" <-> "OE2" Residue "Q GLU 48": "OE1" <-> "OE2" Residue "Q TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 109": "OE1" <-> "OE2" Residue "Q GLU 114": "OE1" <-> "OE2" Residue "Q GLU 122": "OE1" <-> "OE2" Residue "Q GLU 135": "OE1" <-> "OE2" Residue "Q TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 154": "OE1" <-> "OE2" Residue "Q GLU 181": "OE1" <-> "OE2" Residue "Q GLU 183": "OE1" <-> "OE2" Residue "Q GLU 190": "OE1" <-> "OE2" Residue "Q GLU 213": "OE1" <-> "OE2" Residue "Q GLU 217": "OE1" <-> "OE2" Residue "Q GLU 223": "OE1" <-> "OE2" Residue "Q GLU 227": "OE1" <-> "OE2" Residue "R GLU 21": "OE1" <-> "OE2" Residue "R GLU 30": "OE1" <-> "OE2" Residue "R GLU 48": "OE1" <-> "OE2" Residue "R TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 109": "OE1" <-> "OE2" Residue "R GLU 114": "OE1" <-> "OE2" Residue "R GLU 122": "OE1" <-> "OE2" Residue "R GLU 135": "OE1" <-> "OE2" Residue "R TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 154": "OE1" <-> "OE2" Residue "R GLU 181": "OE1" <-> "OE2" Residue "R GLU 183": "OE1" <-> "OE2" Residue "R GLU 190": "OE1" <-> "OE2" Residue "R GLU 213": "OE1" <-> "OE2" Residue "R GLU 217": "OE1" <-> "OE2" Residue "R GLU 223": "OE1" <-> "OE2" Residue "R GLU 227": "OE1" <-> "OE2" Residue "S GLU 21": "OE1" <-> "OE2" Residue "S GLU 30": "OE1" <-> "OE2" Residue "S GLU 48": "OE1" <-> "OE2" Residue "S TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 109": "OE1" <-> "OE2" Residue "S GLU 114": "OE1" <-> "OE2" Residue "S GLU 122": "OE1" <-> "OE2" Residue "S GLU 135": "OE1" <-> "OE2" Residue "S TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 154": "OE1" <-> "OE2" Residue "S GLU 181": "OE1" <-> "OE2" Residue "S GLU 183": "OE1" <-> "OE2" Residue "S GLU 190": "OE1" <-> "OE2" Residue "S GLU 213": "OE1" <-> "OE2" Residue "S GLU 217": "OE1" <-> "OE2" Residue "S GLU 223": "OE1" <-> "OE2" Residue "S GLU 227": "OE1" <-> "OE2" Residue "T GLU 21": "OE1" <-> "OE2" Residue "T GLU 30": "OE1" <-> "OE2" Residue "T GLU 48": "OE1" <-> "OE2" Residue "T TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 109": "OE1" <-> "OE2" Residue "T GLU 114": "OE1" <-> "OE2" Residue "T GLU 122": "OE1" <-> "OE2" Residue "T GLU 135": "OE1" <-> "OE2" Residue "T TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 154": "OE1" <-> "OE2" Residue "T GLU 181": "OE1" <-> "OE2" Residue "T GLU 183": "OE1" <-> "OE2" Residue "T GLU 190": "OE1" <-> "OE2" Residue "T GLU 213": "OE1" <-> "OE2" Residue "T GLU 217": "OE1" <-> "OE2" Residue "T GLU 223": "OE1" <-> "OE2" Residue "T GLU 227": "OE1" <-> "OE2" Residue "V GLU 21": "OE1" <-> "OE2" Residue "V GLU 30": "OE1" <-> "OE2" Residue "V GLU 48": "OE1" <-> "OE2" Residue "V TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 109": "OE1" <-> "OE2" Residue "V GLU 114": "OE1" <-> "OE2" Residue "V GLU 122": "OE1" <-> "OE2" Residue "V GLU 135": "OE1" <-> "OE2" Residue "V TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 154": "OE1" <-> "OE2" Residue "V GLU 181": "OE1" <-> "OE2" Residue "V GLU 183": "OE1" <-> "OE2" Residue "V GLU 190": "OE1" <-> "OE2" Residue "V GLU 213": "OE1" <-> "OE2" Residue "V GLU 217": "OE1" <-> "OE2" Residue "V GLU 223": "OE1" <-> "OE2" Residue "V GLU 227": "OE1" <-> "OE2" Residue "W GLU 21": "OE1" <-> "OE2" Residue "W GLU 30": "OE1" <-> "OE2" Residue "W GLU 48": "OE1" <-> "OE2" Residue "W TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 109": "OE1" <-> "OE2" Residue "W GLU 114": "OE1" <-> "OE2" Residue "W GLU 122": "OE1" <-> "OE2" Residue "W GLU 135": "OE1" <-> "OE2" Residue "W TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 154": "OE1" <-> "OE2" Residue "W GLU 181": "OE1" <-> "OE2" Residue "W GLU 183": "OE1" <-> "OE2" Residue "W GLU 190": "OE1" <-> "OE2" Residue "W GLU 213": "OE1" <-> "OE2" Residue "W GLU 217": "OE1" <-> "OE2" Residue "W GLU 223": "OE1" <-> "OE2" Residue "W GLU 227": "OE1" <-> "OE2" Residue "X GLU 21": "OE1" <-> "OE2" Residue "X GLU 30": "OE1" <-> "OE2" Residue "X GLU 48": "OE1" <-> "OE2" Residue "X TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 109": "OE1" <-> "OE2" Residue "X GLU 114": "OE1" <-> "OE2" Residue "X GLU 122": "OE1" <-> "OE2" Residue "X GLU 135": "OE1" <-> "OE2" Residue "X TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 154": "OE1" <-> "OE2" Residue "X GLU 181": "OE1" <-> "OE2" Residue "X GLU 183": "OE1" <-> "OE2" Residue "X GLU 190": "OE1" <-> "OE2" Residue "X GLU 213": "OE1" <-> "OE2" Residue "X GLU 217": "OE1" <-> "OE2" Residue "X GLU 223": "OE1" <-> "OE2" Residue "X GLU 227": "OE1" <-> "OE2" Residue "Y GLU 21": "OE1" <-> "OE2" Residue "Y GLU 30": "OE1" <-> "OE2" Residue "Y GLU 48": "OE1" <-> "OE2" Residue "Y TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 109": "OE1" <-> "OE2" Residue "Y GLU 114": "OE1" <-> "OE2" Residue "Y GLU 122": "OE1" <-> "OE2" Residue "Y GLU 135": "OE1" <-> "OE2" Residue "Y TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 154": "OE1" <-> "OE2" Residue "Y GLU 181": "OE1" <-> "OE2" Residue "Y GLU 183": "OE1" <-> "OE2" Residue "Y GLU 190": "OE1" <-> "OE2" Residue "Y GLU 213": "OE1" <-> "OE2" Residue "Y GLU 217": "OE1" <-> "OE2" Residue "Y GLU 223": "OE1" <-> "OE2" Residue "Y GLU 227": "OE1" <-> "OE2" Residue "Z GLU 21": "OE1" <-> "OE2" Residue "Z GLU 30": "OE1" <-> "OE2" Residue "Z GLU 48": "OE1" <-> "OE2" Residue "Z TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 109": "OE1" <-> "OE2" Residue "Z GLU 114": "OE1" <-> "OE2" Residue "Z GLU 122": "OE1" <-> "OE2" Residue "Z GLU 135": "OE1" <-> "OE2" Residue "Z TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 154": "OE1" <-> "OE2" Residue "Z GLU 181": "OE1" <-> "OE2" Residue "Z GLU 183": "OE1" <-> "OE2" Residue "Z GLU 190": "OE1" <-> "OE2" Residue "Z GLU 213": "OE1" <-> "OE2" Residue "Z GLU 217": "OE1" <-> "OE2" Residue "Z GLU 223": "OE1" <-> "OE2" Residue "Z GLU 227": "OE1" <-> "OE2" Residue "AA GLU 21": "OE1" <-> "OE2" Residue "AA GLU 30": "OE1" <-> "OE2" Residue "AA GLU 48": "OE1" <-> "OE2" Residue "AA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 109": "OE1" <-> "OE2" Residue "AA GLU 114": "OE1" <-> "OE2" Residue "AA GLU 122": "OE1" <-> "OE2" Residue "AA GLU 135": "OE1" <-> "OE2" Residue "AA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 154": "OE1" <-> "OE2" Residue "AA GLU 181": "OE1" <-> "OE2" Residue "AA GLU 183": "OE1" <-> "OE2" Residue "AA GLU 190": "OE1" <-> "OE2" Residue "AA GLU 213": "OE1" <-> "OE2" Residue "AA GLU 217": "OE1" <-> "OE2" Residue "AA GLU 223": "OE1" <-> "OE2" Residue "AA GLU 227": "OE1" <-> "OE2" Residue "BA GLU 21": "OE1" <-> "OE2" Residue "BA GLU 30": "OE1" <-> "OE2" Residue "BA GLU 48": "OE1" <-> "OE2" Residue "BA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA GLU 109": "OE1" <-> "OE2" Residue "BA GLU 114": "OE1" <-> "OE2" Residue "BA GLU 122": "OE1" <-> "OE2" Residue "BA GLU 135": "OE1" <-> "OE2" Residue "BA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA GLU 154": "OE1" <-> "OE2" Residue "BA GLU 181": "OE1" <-> "OE2" Residue "BA GLU 183": "OE1" <-> "OE2" Residue "BA GLU 190": "OE1" <-> "OE2" Residue "BA GLU 213": "OE1" <-> "OE2" Residue "BA GLU 217": "OE1" <-> "OE2" Residue "BA GLU 223": "OE1" <-> "OE2" Residue "BA GLU 227": "OE1" <-> "OE2" Residue "CA GLU 21": "OE1" <-> "OE2" Residue "CA GLU 30": "OE1" <-> "OE2" Residue "CA GLU 48": "OE1" <-> "OE2" Residue "CA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA GLU 109": "OE1" <-> "OE2" Residue "CA GLU 114": "OE1" <-> "OE2" Residue "CA GLU 122": "OE1" <-> "OE2" Residue "CA GLU 135": "OE1" <-> "OE2" Residue "CA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA GLU 154": "OE1" <-> "OE2" Residue "CA GLU 181": "OE1" <-> "OE2" Residue "CA GLU 183": "OE1" <-> "OE2" Residue "CA GLU 190": "OE1" <-> "OE2" Residue "CA GLU 213": "OE1" <-> "OE2" Residue "CA GLU 217": "OE1" <-> "OE2" Residue "CA GLU 223": "OE1" <-> "OE2" Residue "CA GLU 227": "OE1" <-> "OE2" Residue "DA GLU 21": "OE1" <-> "OE2" Residue "DA GLU 30": "OE1" <-> "OE2" Residue "DA GLU 48": "OE1" <-> "OE2" Residue "DA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA GLU 109": "OE1" <-> "OE2" Residue "DA GLU 114": "OE1" <-> "OE2" Residue "DA GLU 122": "OE1" <-> "OE2" Residue "DA GLU 135": "OE1" <-> "OE2" Residue "DA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA GLU 154": "OE1" <-> "OE2" Residue "DA GLU 181": "OE1" <-> "OE2" Residue "DA GLU 183": "OE1" <-> "OE2" Residue "DA GLU 190": "OE1" <-> "OE2" Residue "DA GLU 213": "OE1" <-> "OE2" Residue "DA GLU 217": "OE1" <-> "OE2" Residue "DA GLU 223": "OE1" <-> "OE2" Residue "DA GLU 227": "OE1" <-> "OE2" Residue "EA GLU 21": "OE1" <-> "OE2" Residue "EA GLU 30": "OE1" <-> "OE2" Residue "EA GLU 48": "OE1" <-> "OE2" Residue "EA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA GLU 109": "OE1" <-> "OE2" Residue "EA GLU 114": "OE1" <-> "OE2" Residue "EA GLU 122": "OE1" <-> "OE2" Residue "EA GLU 135": "OE1" <-> "OE2" Residue "EA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA GLU 154": "OE1" <-> "OE2" Residue "EA GLU 181": "OE1" <-> "OE2" Residue "EA GLU 183": "OE1" <-> "OE2" Residue "EA GLU 190": "OE1" <-> "OE2" Residue "EA GLU 213": "OE1" <-> "OE2" Residue "EA GLU 217": "OE1" <-> "OE2" Residue "EA GLU 223": "OE1" <-> "OE2" Residue "EA GLU 227": "OE1" <-> "OE2" Residue "FA GLU 21": "OE1" <-> "OE2" Residue "FA GLU 30": "OE1" <-> "OE2" Residue "FA GLU 48": "OE1" <-> "OE2" Residue "FA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FA GLU 109": "OE1" <-> "OE2" Residue "FA GLU 114": "OE1" <-> "OE2" Residue "FA GLU 122": "OE1" <-> "OE2" Residue "FA GLU 135": "OE1" <-> "OE2" Residue "FA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FA GLU 154": "OE1" <-> "OE2" Residue "FA GLU 181": "OE1" <-> "OE2" Residue "FA GLU 183": "OE1" <-> "OE2" Residue "FA GLU 190": "OE1" <-> "OE2" Residue "FA GLU 213": "OE1" <-> "OE2" Residue "FA GLU 217": "OE1" <-> "OE2" Residue "FA GLU 223": "OE1" <-> "OE2" Residue "FA GLU 227": "OE1" <-> "OE2" Residue "GA GLU 21": "OE1" <-> "OE2" Residue "GA GLU 30": "OE1" <-> "OE2" Residue "GA GLU 48": "OE1" <-> "OE2" Residue "GA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA GLU 109": "OE1" <-> "OE2" Residue "GA GLU 114": "OE1" <-> "OE2" Residue "GA GLU 122": "OE1" <-> "OE2" Residue "GA GLU 135": "OE1" <-> "OE2" Residue "GA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA GLU 154": "OE1" <-> "OE2" Residue "GA GLU 181": "OE1" <-> "OE2" Residue "GA GLU 183": "OE1" <-> "OE2" Residue "GA GLU 190": "OE1" <-> "OE2" Residue "GA GLU 213": "OE1" <-> "OE2" Residue "GA GLU 217": "OE1" <-> "OE2" Residue "GA GLU 223": "OE1" <-> "OE2" Residue "GA GLU 227": "OE1" <-> "OE2" Residue "HA GLU 21": "OE1" <-> "OE2" Residue "HA GLU 30": "OE1" <-> "OE2" Residue "HA GLU 48": "OE1" <-> "OE2" Residue "HA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HA GLU 109": "OE1" <-> "OE2" Residue "HA GLU 114": "OE1" <-> "OE2" Residue "HA GLU 122": "OE1" <-> "OE2" Residue "HA GLU 135": "OE1" <-> "OE2" Residue "HA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HA GLU 154": "OE1" <-> "OE2" Residue "HA GLU 181": "OE1" <-> "OE2" Residue "HA GLU 183": "OE1" <-> "OE2" Residue "HA GLU 190": "OE1" <-> "OE2" Residue "HA GLU 213": "OE1" <-> "OE2" Residue "HA GLU 217": "OE1" <-> "OE2" Residue "HA GLU 223": "OE1" <-> "OE2" Residue "HA GLU 227": "OE1" <-> "OE2" Residue "IA GLU 21": "OE1" <-> "OE2" Residue "IA GLU 30": "OE1" <-> "OE2" Residue "IA GLU 48": "OE1" <-> "OE2" Residue "IA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA GLU 109": "OE1" <-> "OE2" Residue "IA GLU 114": "OE1" <-> "OE2" Residue "IA GLU 122": "OE1" <-> "OE2" Residue "IA GLU 135": "OE1" <-> "OE2" Residue "IA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA GLU 154": "OE1" <-> "OE2" Residue "IA GLU 181": "OE1" <-> "OE2" Residue "IA GLU 183": "OE1" <-> "OE2" Residue "IA GLU 190": "OE1" <-> "OE2" Residue "IA GLU 213": "OE1" <-> "OE2" Residue "IA GLU 217": "OE1" <-> "OE2" Residue "IA GLU 223": "OE1" <-> "OE2" Residue "IA GLU 227": "OE1" <-> "OE2" Residue "JA GLU 21": "OE1" <-> "OE2" Residue "JA GLU 30": "OE1" <-> "OE2" Residue "JA GLU 48": "OE1" <-> "OE2" Residue "JA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JA GLU 109": "OE1" <-> "OE2" Residue "JA GLU 114": "OE1" <-> "OE2" Residue "JA GLU 122": "OE1" <-> "OE2" Residue "JA GLU 135": "OE1" <-> "OE2" Residue "JA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JA GLU 154": "OE1" <-> "OE2" Residue "JA GLU 181": "OE1" <-> "OE2" Residue "JA GLU 183": "OE1" <-> "OE2" Residue "JA GLU 190": "OE1" <-> "OE2" Residue "JA GLU 213": "OE1" <-> "OE2" Residue "JA GLU 217": "OE1" <-> "OE2" Residue "JA GLU 223": "OE1" <-> "OE2" Residue "JA GLU 227": "OE1" <-> "OE2" Residue "KA GLU 21": "OE1" <-> "OE2" Residue "KA GLU 30": "OE1" <-> "OE2" Residue "KA GLU 48": "OE1" <-> "OE2" Residue "KA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA GLU 109": "OE1" <-> "OE2" Residue "KA GLU 114": "OE1" <-> "OE2" Residue "KA GLU 122": "OE1" <-> "OE2" Residue "KA GLU 135": "OE1" <-> "OE2" Residue "KA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA GLU 154": "OE1" <-> "OE2" Residue "KA GLU 181": "OE1" <-> "OE2" Residue "KA GLU 183": "OE1" <-> "OE2" Residue "KA GLU 190": "OE1" <-> "OE2" Residue "KA GLU 213": "OE1" <-> "OE2" Residue "KA GLU 217": "OE1" <-> "OE2" Residue "KA GLU 223": "OE1" <-> "OE2" Residue "KA GLU 227": "OE1" <-> "OE2" Residue "LA GLU 21": "OE1" <-> "OE2" Residue "LA GLU 30": "OE1" <-> "OE2" Residue "LA GLU 48": "OE1" <-> "OE2" Residue "LA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA GLU 109": "OE1" <-> "OE2" Residue "LA GLU 114": "OE1" <-> "OE2" Residue "LA GLU 122": "OE1" <-> "OE2" Residue "LA GLU 135": "OE1" <-> "OE2" Residue "LA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA GLU 154": "OE1" <-> "OE2" Residue "LA GLU 181": "OE1" <-> "OE2" Residue "LA GLU 183": "OE1" <-> "OE2" Residue "LA GLU 190": "OE1" <-> "OE2" Residue "LA GLU 213": "OE1" <-> "OE2" Residue "LA GLU 217": "OE1" <-> "OE2" Residue "LA GLU 223": "OE1" <-> "OE2" Residue "LA GLU 227": "OE1" <-> "OE2" Residue "MA GLU 21": "OE1" <-> "OE2" Residue "MA GLU 30": "OE1" <-> "OE2" Residue "MA GLU 48": "OE1" <-> "OE2" Residue "MA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MA GLU 109": "OE1" <-> "OE2" Residue "MA GLU 114": "OE1" <-> "OE2" Residue "MA GLU 122": "OE1" <-> "OE2" Residue "MA GLU 135": "OE1" <-> "OE2" Residue "MA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MA GLU 154": "OE1" <-> "OE2" Residue "MA GLU 181": "OE1" <-> "OE2" Residue "MA GLU 183": "OE1" <-> "OE2" Residue "MA GLU 190": "OE1" <-> "OE2" Residue "MA GLU 213": "OE1" <-> "OE2" Residue "MA GLU 217": "OE1" <-> "OE2" Residue "MA GLU 223": "OE1" <-> "OE2" Residue "MA GLU 227": "OE1" <-> "OE2" Residue "NA GLU 21": "OE1" <-> "OE2" Residue "NA GLU 30": "OE1" <-> "OE2" Residue "NA GLU 48": "OE1" <-> "OE2" Residue "NA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NA GLU 109": "OE1" <-> "OE2" Residue "NA GLU 114": "OE1" <-> "OE2" Residue "NA GLU 122": "OE1" <-> "OE2" Residue "NA GLU 135": "OE1" <-> "OE2" Residue "NA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NA GLU 154": "OE1" <-> "OE2" Residue "NA GLU 181": "OE1" <-> "OE2" Residue "NA GLU 183": "OE1" <-> "OE2" Residue "NA GLU 190": "OE1" <-> "OE2" Residue "NA GLU 213": "OE1" <-> "OE2" Residue "NA GLU 217": "OE1" <-> "OE2" Residue "NA GLU 223": "OE1" <-> "OE2" Residue "NA GLU 227": "OE1" <-> "OE2" Residue "OA GLU 21": "OE1" <-> "OE2" Residue "OA GLU 30": "OE1" <-> "OE2" Residue "OA GLU 48": "OE1" <-> "OE2" Residue "OA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OA GLU 109": "OE1" <-> "OE2" Residue "OA GLU 114": "OE1" <-> "OE2" Residue "OA GLU 122": "OE1" <-> "OE2" Residue "OA GLU 135": "OE1" <-> "OE2" Residue "OA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OA GLU 154": "OE1" <-> "OE2" Residue "OA GLU 181": "OE1" <-> "OE2" Residue "OA GLU 183": "OE1" <-> "OE2" Residue "OA GLU 190": "OE1" <-> "OE2" Residue "OA GLU 213": "OE1" <-> "OE2" Residue "OA GLU 217": "OE1" <-> "OE2" Residue "OA GLU 223": "OE1" <-> "OE2" Residue "OA GLU 227": "OE1" <-> "OE2" Residue "PA GLU 21": "OE1" <-> "OE2" Residue "PA GLU 30": "OE1" <-> "OE2" Residue "PA GLU 48": "OE1" <-> "OE2" Residue "PA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PA GLU 109": "OE1" <-> "OE2" Residue "PA GLU 114": "OE1" <-> "OE2" Residue "PA GLU 122": "OE1" <-> "OE2" Residue "PA GLU 135": "OE1" <-> "OE2" Residue "PA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PA GLU 154": "OE1" <-> "OE2" Residue "PA GLU 181": "OE1" <-> "OE2" Residue "PA GLU 183": "OE1" <-> "OE2" Residue "PA GLU 190": "OE1" <-> "OE2" Residue "PA GLU 213": "OE1" <-> "OE2" Residue "PA GLU 217": "OE1" <-> "OE2" Residue "PA GLU 223": "OE1" <-> "OE2" Residue "PA GLU 227": "OE1" <-> "OE2" Residue "QA GLU 21": "OE1" <-> "OE2" Residue "QA GLU 30": "OE1" <-> "OE2" Residue "QA GLU 48": "OE1" <-> "OE2" Residue "QA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QA GLU 109": "OE1" <-> "OE2" Residue "QA GLU 114": "OE1" <-> "OE2" Residue "QA GLU 122": "OE1" <-> "OE2" Residue "QA GLU 135": "OE1" <-> "OE2" Residue "QA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QA GLU 154": "OE1" <-> "OE2" Residue "QA GLU 181": "OE1" <-> "OE2" Residue "QA GLU 183": "OE1" <-> "OE2" Residue "QA GLU 190": "OE1" <-> "OE2" Residue "QA GLU 213": "OE1" <-> "OE2" Residue "QA GLU 217": "OE1" <-> "OE2" Residue "QA GLU 223": "OE1" <-> "OE2" Residue "QA GLU 227": "OE1" <-> "OE2" Residue "RA GLU 21": "OE1" <-> "OE2" Residue "RA GLU 30": "OE1" <-> "OE2" Residue "RA GLU 48": "OE1" <-> "OE2" Residue "RA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RA GLU 109": "OE1" <-> "OE2" Residue "RA GLU 114": "OE1" <-> "OE2" Residue "RA GLU 122": "OE1" <-> "OE2" Residue "RA GLU 135": "OE1" <-> "OE2" Residue "RA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RA GLU 154": "OE1" <-> "OE2" Residue "RA GLU 181": "OE1" <-> "OE2" Residue "RA GLU 183": "OE1" <-> "OE2" Residue "RA GLU 190": "OE1" <-> "OE2" Residue "RA GLU 213": "OE1" <-> "OE2" Residue "RA GLU 217": "OE1" <-> "OE2" Residue "RA GLU 223": "OE1" <-> "OE2" Residue "RA GLU 227": "OE1" <-> "OE2" Residue "SA GLU 21": "OE1" <-> "OE2" Residue "SA GLU 30": "OE1" <-> "OE2" Residue "SA GLU 48": "OE1" <-> "OE2" Residue "SA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SA GLU 109": "OE1" <-> "OE2" Residue "SA GLU 114": "OE1" <-> "OE2" Residue "SA GLU 122": "OE1" <-> "OE2" Residue "SA GLU 135": "OE1" <-> "OE2" Residue "SA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SA GLU 154": "OE1" <-> "OE2" Residue "SA GLU 181": "OE1" <-> "OE2" Residue "SA GLU 183": "OE1" <-> "OE2" Residue "SA GLU 190": "OE1" <-> "OE2" Residue "SA GLU 213": "OE1" <-> "OE2" Residue "SA GLU 217": "OE1" <-> "OE2" Residue "SA GLU 223": "OE1" <-> "OE2" Residue "SA GLU 227": "OE1" <-> "OE2" Residue "TA GLU 21": "OE1" <-> "OE2" Residue "TA GLU 30": "OE1" <-> "OE2" Residue "TA GLU 48": "OE1" <-> "OE2" Residue "TA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TA GLU 109": "OE1" <-> "OE2" Residue "TA GLU 114": "OE1" <-> "OE2" Residue "TA GLU 122": "OE1" <-> "OE2" Residue "TA GLU 135": "OE1" <-> "OE2" Residue "TA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TA GLU 154": "OE1" <-> "OE2" Residue "TA GLU 181": "OE1" <-> "OE2" Residue "TA GLU 183": "OE1" <-> "OE2" Residue "TA GLU 190": "OE1" <-> "OE2" Residue "TA GLU 213": "OE1" <-> "OE2" Residue "TA GLU 217": "OE1" <-> "OE2" Residue "TA GLU 223": "OE1" <-> "OE2" Residue "TA GLU 227": "OE1" <-> "OE2" Residue "UA GLU 21": "OE1" <-> "OE2" Residue "UA GLU 30": "OE1" <-> "OE2" Residue "UA GLU 48": "OE1" <-> "OE2" Residue "UA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UA GLU 109": "OE1" <-> "OE2" Residue "UA GLU 114": "OE1" <-> "OE2" Residue "UA GLU 122": "OE1" <-> "OE2" Residue "UA GLU 135": "OE1" <-> "OE2" Residue "UA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UA GLU 154": "OE1" <-> "OE2" Residue "UA GLU 181": "OE1" <-> "OE2" Residue "UA GLU 183": "OE1" <-> "OE2" Residue "UA GLU 190": "OE1" <-> "OE2" Residue "UA GLU 213": "OE1" <-> "OE2" Residue "UA GLU 217": "OE1" <-> "OE2" Residue "UA GLU 223": "OE1" <-> "OE2" Residue "UA GLU 227": "OE1" <-> "OE2" Residue "VA GLU 21": "OE1" <-> "OE2" Residue "VA GLU 30": "OE1" <-> "OE2" Residue "VA GLU 48": "OE1" <-> "OE2" Residue "VA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VA GLU 109": "OE1" <-> "OE2" Residue "VA GLU 114": "OE1" <-> "OE2" Residue "VA GLU 122": "OE1" <-> "OE2" Residue "VA GLU 135": "OE1" <-> "OE2" Residue "VA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VA GLU 154": "OE1" <-> "OE2" Residue "VA GLU 181": "OE1" <-> "OE2" Residue "VA GLU 183": "OE1" <-> "OE2" Residue "VA GLU 190": "OE1" <-> "OE2" Residue "VA GLU 213": "OE1" <-> "OE2" Residue "VA GLU 217": "OE1" <-> "OE2" Residue "VA GLU 223": "OE1" <-> "OE2" Residue "VA GLU 227": "OE1" <-> "OE2" Residue "WA GLU 21": "OE1" <-> "OE2" Residue "WA GLU 30": "OE1" <-> "OE2" Residue "WA GLU 48": "OE1" <-> "OE2" Residue "WA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WA GLU 109": "OE1" <-> "OE2" Residue "WA GLU 114": "OE1" <-> "OE2" Residue "WA GLU 122": "OE1" <-> "OE2" Residue "WA GLU 135": "OE1" <-> "OE2" Residue "WA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WA GLU 154": "OE1" <-> "OE2" Residue "WA GLU 181": "OE1" <-> "OE2" Residue "WA GLU 183": "OE1" <-> "OE2" Residue "WA GLU 190": "OE1" <-> "OE2" Residue "WA GLU 213": "OE1" <-> "OE2" Residue "WA GLU 217": "OE1" <-> "OE2" Residue "WA GLU 223": "OE1" <-> "OE2" Residue "WA GLU 227": "OE1" <-> "OE2" Residue "XA GLU 21": "OE1" <-> "OE2" Residue "XA GLU 30": "OE1" <-> "OE2" Residue "XA GLU 48": "OE1" <-> "OE2" Residue "XA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA GLU 109": "OE1" <-> "OE2" Residue "XA GLU 114": "OE1" <-> "OE2" Residue "XA GLU 122": "OE1" <-> "OE2" Residue "XA GLU 135": "OE1" <-> "OE2" Residue "XA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA GLU 154": "OE1" <-> "OE2" Residue "XA GLU 181": "OE1" <-> "OE2" Residue "XA GLU 183": "OE1" <-> "OE2" Residue "XA GLU 190": "OE1" <-> "OE2" Residue "XA GLU 213": "OE1" <-> "OE2" Residue "XA GLU 217": "OE1" <-> "OE2" Residue "XA GLU 223": "OE1" <-> "OE2" Residue "XA GLU 227": "OE1" <-> "OE2" Residue "YA GLU 21": "OE1" <-> "OE2" Residue "YA GLU 30": "OE1" <-> "OE2" Residue "YA GLU 48": "OE1" <-> "OE2" Residue "YA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "YA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "YA GLU 109": "OE1" <-> "OE2" Residue "YA GLU 114": "OE1" <-> "OE2" Residue "YA GLU 122": "OE1" <-> "OE2" Residue "YA GLU 135": "OE1" <-> "OE2" Residue "YA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "YA GLU 154": "OE1" <-> "OE2" Residue "YA GLU 181": "OE1" <-> "OE2" Residue "YA GLU 183": "OE1" <-> "OE2" Residue "YA GLU 190": "OE1" <-> "OE2" Residue "YA GLU 213": "OE1" <-> "OE2" Residue "YA GLU 217": "OE1" <-> "OE2" Residue "YA GLU 223": "OE1" <-> "OE2" Residue "YA GLU 227": "OE1" <-> "OE2" Residue "ZA GLU 21": "OE1" <-> "OE2" Residue "ZA GLU 30": "OE1" <-> "OE2" Residue "ZA GLU 48": "OE1" <-> "OE2" Residue "ZA TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ZA PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ZA GLU 109": "OE1" <-> "OE2" Residue "ZA GLU 114": "OE1" <-> "OE2" Residue "ZA GLU 122": "OE1" <-> "OE2" Residue "ZA GLU 135": "OE1" <-> "OE2" Residue "ZA TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ZA GLU 154": "OE1" <-> "OE2" Residue "ZA GLU 181": "OE1" <-> "OE2" Residue "ZA GLU 183": "OE1" <-> "OE2" Residue "ZA GLU 190": "OE1" <-> "OE2" Residue "ZA GLU 213": "OE1" <-> "OE2" Residue "ZA GLU 217": "OE1" <-> "OE2" Residue "ZA GLU 223": "OE1" <-> "OE2" Residue "ZA GLU 227": "OE1" <-> "OE2" Residue "AB GLU 21": "OE1" <-> "OE2" Residue "AB GLU 30": "OE1" <-> "OE2" Residue "AB GLU 48": "OE1" <-> "OE2" Residue "AB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB GLU 109": "OE1" <-> "OE2" Residue "AB GLU 114": "OE1" <-> "OE2" Residue "AB GLU 122": "OE1" <-> "OE2" Residue "AB GLU 135": "OE1" <-> "OE2" Residue "AB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB GLU 154": "OE1" <-> "OE2" Residue "AB GLU 181": "OE1" <-> "OE2" Residue "AB GLU 183": "OE1" <-> "OE2" Residue "AB GLU 190": "OE1" <-> "OE2" Residue "AB GLU 213": "OE1" <-> "OE2" Residue "AB GLU 217": "OE1" <-> "OE2" Residue "AB GLU 223": "OE1" <-> "OE2" Residue "AB GLU 227": "OE1" <-> "OE2" Residue "BB GLU 21": "OE1" <-> "OE2" Residue "BB GLU 30": "OE1" <-> "OE2" Residue "BB GLU 48": "OE1" <-> "OE2" Residue "BB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB GLU 109": "OE1" <-> "OE2" Residue "BB GLU 114": "OE1" <-> "OE2" Residue "BB GLU 122": "OE1" <-> "OE2" Residue "BB GLU 135": "OE1" <-> "OE2" Residue "BB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB GLU 154": "OE1" <-> "OE2" Residue "BB GLU 181": "OE1" <-> "OE2" Residue "BB GLU 183": "OE1" <-> "OE2" Residue "BB GLU 190": "OE1" <-> "OE2" Residue "BB GLU 213": "OE1" <-> "OE2" Residue "BB GLU 217": "OE1" <-> "OE2" Residue "BB GLU 223": "OE1" <-> "OE2" Residue "BB GLU 227": "OE1" <-> "OE2" Residue "CB GLU 21": "OE1" <-> "OE2" Residue "CB GLU 30": "OE1" <-> "OE2" Residue "CB GLU 48": "OE1" <-> "OE2" Residue "CB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB GLU 109": "OE1" <-> "OE2" Residue "CB GLU 114": "OE1" <-> "OE2" Residue "CB GLU 122": "OE1" <-> "OE2" Residue "CB GLU 135": "OE1" <-> "OE2" Residue "CB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB GLU 154": "OE1" <-> "OE2" Residue "CB GLU 181": "OE1" <-> "OE2" Residue "CB GLU 183": "OE1" <-> "OE2" Residue "CB GLU 190": "OE1" <-> "OE2" Residue "CB GLU 213": "OE1" <-> "OE2" Residue "CB GLU 217": "OE1" <-> "OE2" Residue "CB GLU 223": "OE1" <-> "OE2" Residue "CB GLU 227": "OE1" <-> "OE2" Residue "DB GLU 21": "OE1" <-> "OE2" Residue "DB GLU 30": "OE1" <-> "OE2" Residue "DB GLU 48": "OE1" <-> "OE2" Residue "DB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB GLU 109": "OE1" <-> "OE2" Residue "DB GLU 114": "OE1" <-> "OE2" Residue "DB GLU 122": "OE1" <-> "OE2" Residue "DB GLU 135": "OE1" <-> "OE2" Residue "DB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB GLU 154": "OE1" <-> "OE2" Residue "DB GLU 181": "OE1" <-> "OE2" Residue "DB GLU 183": "OE1" <-> "OE2" Residue "DB GLU 190": "OE1" <-> "OE2" Residue "DB GLU 213": "OE1" <-> "OE2" Residue "DB GLU 217": "OE1" <-> "OE2" Residue "DB GLU 223": "OE1" <-> "OE2" Residue "DB GLU 227": "OE1" <-> "OE2" Residue "EB GLU 21": "OE1" <-> "OE2" Residue "EB GLU 30": "OE1" <-> "OE2" Residue "EB GLU 48": "OE1" <-> "OE2" Residue "EB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB GLU 109": "OE1" <-> "OE2" Residue "EB GLU 114": "OE1" <-> "OE2" Residue "EB GLU 122": "OE1" <-> "OE2" Residue "EB GLU 135": "OE1" <-> "OE2" Residue "EB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB GLU 154": "OE1" <-> "OE2" Residue "EB GLU 181": "OE1" <-> "OE2" Residue "EB GLU 183": "OE1" <-> "OE2" Residue "EB GLU 190": "OE1" <-> "OE2" Residue "EB GLU 213": "OE1" <-> "OE2" Residue "EB GLU 217": "OE1" <-> "OE2" Residue "EB GLU 223": "OE1" <-> "OE2" Residue "EB GLU 227": "OE1" <-> "OE2" Residue "FB GLU 21": "OE1" <-> "OE2" Residue "FB GLU 30": "OE1" <-> "OE2" Residue "FB GLU 48": "OE1" <-> "OE2" Residue "FB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FB GLU 109": "OE1" <-> "OE2" Residue "FB GLU 114": "OE1" <-> "OE2" Residue "FB GLU 122": "OE1" <-> "OE2" Residue "FB GLU 135": "OE1" <-> "OE2" Residue "FB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FB GLU 154": "OE1" <-> "OE2" Residue "FB GLU 181": "OE1" <-> "OE2" Residue "FB GLU 183": "OE1" <-> "OE2" Residue "FB GLU 190": "OE1" <-> "OE2" Residue "FB GLU 213": "OE1" <-> "OE2" Residue "FB GLU 217": "OE1" <-> "OE2" Residue "FB GLU 223": "OE1" <-> "OE2" Residue "FB GLU 227": "OE1" <-> "OE2" Residue "GB GLU 21": "OE1" <-> "OE2" Residue "GB GLU 30": "OE1" <-> "OE2" Residue "GB GLU 48": "OE1" <-> "OE2" Residue "GB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB GLU 109": "OE1" <-> "OE2" Residue "GB GLU 114": "OE1" <-> "OE2" Residue "GB GLU 122": "OE1" <-> "OE2" Residue "GB GLU 135": "OE1" <-> "OE2" Residue "GB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB GLU 154": "OE1" <-> "OE2" Residue "GB GLU 181": "OE1" <-> "OE2" Residue "GB GLU 183": "OE1" <-> "OE2" Residue "GB GLU 190": "OE1" <-> "OE2" Residue "GB GLU 213": "OE1" <-> "OE2" Residue "GB GLU 217": "OE1" <-> "OE2" Residue "GB GLU 223": "OE1" <-> "OE2" Residue "GB GLU 227": "OE1" <-> "OE2" Residue "HB GLU 21": "OE1" <-> "OE2" Residue "HB GLU 30": "OE1" <-> "OE2" Residue "HB GLU 48": "OE1" <-> "OE2" Residue "HB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HB GLU 109": "OE1" <-> "OE2" Residue "HB GLU 114": "OE1" <-> "OE2" Residue "HB GLU 122": "OE1" <-> "OE2" Residue "HB GLU 135": "OE1" <-> "OE2" Residue "HB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HB GLU 154": "OE1" <-> "OE2" Residue "HB GLU 181": "OE1" <-> "OE2" Residue "HB GLU 183": "OE1" <-> "OE2" Residue "HB GLU 190": "OE1" <-> "OE2" Residue "HB GLU 213": "OE1" <-> "OE2" Residue "HB GLU 217": "OE1" <-> "OE2" Residue "HB GLU 223": "OE1" <-> "OE2" Residue "HB GLU 227": "OE1" <-> "OE2" Residue "IB GLU 21": "OE1" <-> "OE2" Residue "IB GLU 30": "OE1" <-> "OE2" Residue "IB GLU 48": "OE1" <-> "OE2" Residue "IB TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IB PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IB GLU 109": "OE1" <-> "OE2" Residue "IB GLU 114": "OE1" <-> "OE2" Residue "IB GLU 122": "OE1" <-> "OE2" Residue "IB GLU 135": "OE1" <-> "OE2" Residue "IB TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IB GLU 154": "OE1" <-> "OE2" Residue "IB GLU 181": "OE1" <-> "OE2" Residue "IB GLU 183": "OE1" <-> "OE2" Residue "IB GLU 190": "OE1" <-> "OE2" Residue "IB GLU 213": "OE1" <-> "OE2" Residue "IB GLU 217": "OE1" <-> "OE2" Residue "IB GLU 223": "OE1" <-> "OE2" Residue "IB GLU 227": "OE1" <-> "OE2" Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/modules/chem_data/mon_lib" Total number of atoms: 95520 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "B" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "C" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "D" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "E" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "F" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "G" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "H" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "I" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "J" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "K" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "L" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "M" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "N" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "O" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "P" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "Q" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "R" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "S" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "T" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "V" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "W" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "X" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "Y" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "Z" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "AA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "BA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "CA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "DA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "EA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "FA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "GA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "HA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "IA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "JA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "KA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "LA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "MA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "NA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "OA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "PA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "QA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "RA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "SA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "TA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "UA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "VA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "WA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "XA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "YA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "ZA" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "AB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "BB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "CB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "DB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "EB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "FB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "GB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "HB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Chain: "IB" Number of atoms: 1592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1592 Classifications: {'peptide': 210} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 199} Time building chain proxies: 40.64, per 1000 atoms: 0.43 Number of scatterers: 95520 At special positions: 0 Unit cell: (249.28, 249.28, 249.28, 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 240 16.00 O 18360 8.00 N 16320 7.00 C 60600 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: 29.72 Conformation dependent library (CDL) restraints added in 11.1 seconds 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23520 Finding SS restraints... Secondary structure from input PDB file: 425 helices and 180 sheets defined 40.6% alpha, 26.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.17 Creating SS restraints... Processing helix chain 'A' and resid 33 through 47 Processing helix chain 'A' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE A 58 " --> pdb=" O SER A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 111 Processing helix chain 'A' and resid 112 through 129 Processing helix chain 'A' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR A 137 " --> pdb=" O LYS A 133 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 224 Processing helix chain 'A' and resid 225 through 230 Processing helix chain 'B' and resid 33 through 47 Processing helix chain 'B' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE B 58 " --> pdb=" O SER B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 111 Processing helix chain 'B' and resid 112 through 129 Processing helix chain 'B' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR B 137 " --> pdb=" O LYS B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 207 through 224 Processing helix chain 'B' and resid 225 through 230 Processing helix chain 'C' and resid 33 through 47 Processing helix chain 'C' and resid 54 through 70 removed outlier: 3.653A pdb=" N PHE C 58 " --> pdb=" O SER C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 111 Processing helix chain 'C' and resid 112 through 129 Processing helix chain 'C' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR C 137 " --> pdb=" O LYS C 133 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 224 Processing helix chain 'C' and resid 225 through 230 Processing helix chain 'D' and resid 33 through 47 Processing helix chain 'D' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE D 58 " --> pdb=" O SER D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 107 through 111 Processing helix chain 'D' and resid 112 through 129 Processing helix chain 'D' and resid 133 through 138 removed outlier: 3.636A pdb=" N TYR D 137 " --> pdb=" O LYS D 133 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 224 Processing helix chain 'D' and resid 225 through 230 Processing helix chain 'E' and resid 33 through 47 Processing helix chain 'E' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE E 58 " --> pdb=" O SER E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 111 Processing helix chain 'E' and resid 112 through 129 Processing helix chain 'E' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR E 137 " --> pdb=" O LYS E 133 " (cutoff:3.500A) Processing helix chain 'E' and resid 207 through 224 Processing helix chain 'E' and resid 225 through 230 Processing helix chain 'F' and resid 33 through 47 Processing helix chain 'F' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE F 58 " --> pdb=" O SER F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 107 through 111 Processing helix chain 'F' and resid 112 through 129 Processing helix chain 'F' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYR F 137 " --> pdb=" O LYS F 133 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 224 Processing helix chain 'F' and resid 225 through 230 Processing helix chain 'G' and resid 33 through 47 Processing helix chain 'G' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE G 58 " --> pdb=" O SER G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 107 through 111 Processing helix chain 'G' and resid 112 through 129 Processing helix chain 'G' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR G 137 " --> pdb=" O LYS G 133 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 224 Processing helix chain 'G' and resid 225 through 230 Processing helix chain 'H' and resid 33 through 47 Processing helix chain 'H' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE H 58 " --> pdb=" O SER H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 73 No H-bonds generated for 'chain 'H' and resid 71 through 73' Processing helix chain 'H' and resid 107 through 111 Processing helix chain 'H' and resid 112 through 129 Processing helix chain 'H' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR H 137 " --> pdb=" O LYS H 133 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 224 Processing helix chain 'H' and resid 225 through 230 Processing helix chain 'I' and resid 33 through 47 Processing helix chain 'I' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE I 58 " --> pdb=" O SER I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 107 through 111 Processing helix chain 'I' and resid 112 through 129 Processing helix chain 'I' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR I 137 " --> pdb=" O LYS I 133 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 224 Processing helix chain 'I' and resid 225 through 230 Processing helix chain 'J' and resid 33 through 47 Processing helix chain 'J' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE J 58 " --> pdb=" O SER J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 107 through 111 Processing helix chain 'J' and resid 112 through 129 Processing helix chain 'J' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR J 137 " --> pdb=" O LYS J 133 " (cutoff:3.500A) Processing helix chain 'J' and resid 207 through 224 Processing helix chain 'J' and resid 225 through 230 Processing helix chain 'K' and resid 33 through 47 Processing helix chain 'K' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE K 58 " --> pdb=" O SER K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 107 through 111 Processing helix chain 'K' and resid 112 through 129 Processing helix chain 'K' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYR K 137 " --> pdb=" O LYS K 133 " (cutoff:3.500A) Processing helix chain 'K' and resid 207 through 224 Processing helix chain 'K' and resid 225 through 230 Processing helix chain 'L' and resid 33 through 47 Processing helix chain 'L' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHE L 58 " --> pdb=" O SER L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 107 through 111 Processing helix chain 'L' and resid 112 through 129 Processing helix chain 'L' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR L 137 " --> pdb=" O LYS L 133 " (cutoff:3.500A) Processing helix chain 'L' and resid 207 through 224 Processing helix chain 'L' and resid 225 through 230 Processing helix chain 'M' and resid 33 through 47 Processing helix chain 'M' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE M 58 " --> pdb=" O SER M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 111 Processing helix chain 'M' and resid 112 through 129 Processing helix chain 'M' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR M 137 " --> pdb=" O LYS M 133 " (cutoff:3.500A) Processing helix chain 'M' and resid 207 through 224 Processing helix chain 'M' and resid 225 through 230 Processing helix chain 'N' and resid 33 through 47 Processing helix chain 'N' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE N 58 " --> pdb=" O SER N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 107 through 111 Processing helix chain 'N' and resid 112 through 129 Processing helix chain 'N' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR N 137 " --> pdb=" O LYS N 133 " (cutoff:3.500A) Processing helix chain 'N' and resid 207 through 224 Processing helix chain 'N' and resid 225 through 230 Processing helix chain 'O' and resid 33 through 47 Processing helix chain 'O' and resid 54 through 70 removed outlier: 3.653A pdb=" N PHE O 58 " --> pdb=" O SER O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 107 through 111 Processing helix chain 'O' and resid 112 through 129 Processing helix chain 'O' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR O 137 " --> pdb=" O LYS O 133 " (cutoff:3.500A) Processing helix chain 'O' and resid 207 through 224 Processing helix chain 'O' and resid 225 through 230 Processing helix chain 'P' and resid 33 through 47 Processing helix chain 'P' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE P 58 " --> pdb=" O SER P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 107 through 111 Processing helix chain 'P' and resid 112 through 129 Processing helix chain 'P' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR P 137 " --> pdb=" O LYS P 133 " (cutoff:3.500A) Processing helix chain 'P' and resid 207 through 224 Processing helix chain 'P' and resid 225 through 230 Processing helix chain 'Q' and resid 33 through 47 Processing helix chain 'Q' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE Q 58 " --> pdb=" O SER Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 111 Processing helix chain 'Q' and resid 112 through 129 Processing helix chain 'Q' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYR Q 137 " --> pdb=" O LYS Q 133 " (cutoff:3.500A) Processing helix chain 'Q' and resid 207 through 224 Processing helix chain 'Q' and resid 225 through 230 Processing helix chain 'R' and resid 33 through 47 Processing helix chain 'R' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE R 58 " --> pdb=" O SER R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 107 through 111 Processing helix chain 'R' and resid 112 through 129 Processing helix chain 'R' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYR R 137 " --> pdb=" O LYS R 133 " (cutoff:3.500A) Processing helix chain 'R' and resid 207 through 224 Processing helix chain 'R' and resid 225 through 230 Processing helix chain 'S' and resid 33 through 47 Processing helix chain 'S' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHE S 58 " --> pdb=" O SER S 54 " (cutoff:3.500A) Processing helix chain 'S' and resid 107 through 111 Processing helix chain 'S' and resid 112 through 129 Processing helix chain 'S' and resid 133 through 138 removed outlier: 3.636A pdb=" N TYR S 137 " --> pdb=" O LYS S 133 " (cutoff:3.500A) Processing helix chain 'S' and resid 207 through 224 Processing helix chain 'S' and resid 225 through 230 Processing helix chain 'T' and resid 33 through 47 Processing helix chain 'T' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE T 58 " --> pdb=" O SER T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 107 through 111 Processing helix chain 'T' and resid 112 through 129 Processing helix chain 'T' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR T 137 " --> pdb=" O LYS T 133 " (cutoff:3.500A) Processing helix chain 'T' and resid 207 through 224 Processing helix chain 'T' and resid 225 through 230 Processing helix chain 'V' and resid 33 through 47 Processing helix chain 'V' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE V 58 " --> pdb=" O SER V 54 " (cutoff:3.500A) Processing helix chain 'V' and resid 107 through 111 Processing helix chain 'V' and resid 112 through 129 Processing helix chain 'V' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR V 137 " --> pdb=" O LYS V 133 " (cutoff:3.500A) Processing helix chain 'V' and resid 207 through 224 Processing helix chain 'V' and resid 225 through 230 Processing helix chain 'W' and resid 33 through 47 Processing helix chain 'W' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE W 58 " --> pdb=" O SER W 54 " (cutoff:3.500A) Processing helix chain 'W' and resid 107 through 111 Processing helix chain 'W' and resid 112 through 129 Processing helix chain 'W' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR W 137 " --> pdb=" O LYS W 133 " (cutoff:3.500A) Processing helix chain 'W' and resid 207 through 224 Processing helix chain 'W' and resid 225 through 230 Processing helix chain 'X' and resid 33 through 47 Processing helix chain 'X' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHE X 58 " --> pdb=" O SER X 54 " (cutoff:3.500A) Processing helix chain 'X' and resid 107 through 111 Processing helix chain 'X' and resid 112 through 129 Processing helix chain 'X' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYR X 137 " --> pdb=" O LYS X 133 " (cutoff:3.500A) Processing helix chain 'X' and resid 207 through 224 Processing helix chain 'X' and resid 225 through 230 Processing helix chain 'Y' and resid 33 through 47 Processing helix chain 'Y' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHE Y 58 " --> pdb=" O SER Y 54 " (cutoff:3.500A) Processing helix chain 'Y' and resid 107 through 111 Processing helix chain 'Y' and resid 112 through 129 Processing helix chain 'Y' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYR Y 137 " --> pdb=" O LYS Y 133 " (cutoff:3.500A) Processing helix chain 'Y' and resid 207 through 224 Processing helix chain 'Y' and resid 225 through 230 Processing helix chain 'Z' and resid 33 through 47 Processing helix chain 'Z' and resid 54 through 70 removed outlier: 3.653A pdb=" N PHE Z 58 " --> pdb=" O SER Z 54 " (cutoff:3.500A) Processing helix chain 'Z' and resid 107 through 111 Processing helix chain 'Z' and resid 112 through 129 Processing helix chain 'Z' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYR Z 137 " --> pdb=" O LYS Z 133 " (cutoff:3.500A) Processing helix chain 'Z' and resid 207 through 224 Processing helix chain 'Z' and resid 225 through 230 Processing helix chain 'AA' and resid 33 through 47 Processing helix chain 'AA' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHEAA 58 " --> pdb=" O SERAA 54 " (cutoff:3.500A) Processing helix chain 'AA' and resid 71 through 73 No H-bonds generated for 'chain 'AA' and resid 71 through 73' Processing helix chain 'AA' and resid 107 through 111 Processing helix chain 'AA' and resid 112 through 129 Processing helix chain 'AA' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYRAA 137 " --> pdb=" O LYSAA 133 " (cutoff:3.500A) Processing helix chain 'AA' and resid 207 through 224 Processing helix chain 'AA' and resid 225 through 230 Processing helix chain 'BA' and resid 33 through 47 Processing helix chain 'BA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEBA 58 " --> pdb=" O SERBA 54 " (cutoff:3.500A) Processing helix chain 'BA' and resid 107 through 111 Processing helix chain 'BA' and resid 112 through 129 Processing helix chain 'BA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRBA 137 " --> pdb=" O LYSBA 133 " (cutoff:3.500A) Processing helix chain 'BA' and resid 207 through 224 Processing helix chain 'BA' and resid 225 through 230 Processing helix chain 'CA' and resid 33 through 47 Processing helix chain 'CA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHECA 58 " --> pdb=" O SERCA 54 " (cutoff:3.500A) Processing helix chain 'CA' and resid 107 through 111 Processing helix chain 'CA' and resid 112 through 129 Processing helix chain 'CA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRCA 137 " --> pdb=" O LYSCA 133 " (cutoff:3.500A) Processing helix chain 'CA' and resid 207 through 224 Processing helix chain 'CA' and resid 225 through 230 Processing helix chain 'DA' and resid 33 through 47 Processing helix chain 'DA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEDA 58 " --> pdb=" O SERDA 54 " (cutoff:3.500A) Processing helix chain 'DA' and resid 107 through 111 Processing helix chain 'DA' and resid 112 through 129 Processing helix chain 'DA' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYRDA 137 " --> pdb=" O LYSDA 133 " (cutoff:3.500A) Processing helix chain 'DA' and resid 207 through 224 Processing helix chain 'DA' and resid 225 through 230 Processing helix chain 'EA' and resid 33 through 47 Processing helix chain 'EA' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHEEA 58 " --> pdb=" O SEREA 54 " (cutoff:3.500A) Processing helix chain 'EA' and resid 107 through 111 Processing helix chain 'EA' and resid 112 through 129 Processing helix chain 'EA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYREA 137 " --> pdb=" O LYSEA 133 " (cutoff:3.500A) Processing helix chain 'EA' and resid 207 through 224 Processing helix chain 'EA' and resid 225 through 230 Processing helix chain 'FA' and resid 33 through 47 Processing helix chain 'FA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEFA 58 " --> pdb=" O SERFA 54 " (cutoff:3.500A) Processing helix chain 'FA' and resid 107 through 111 Processing helix chain 'FA' and resid 112 through 129 Processing helix chain 'FA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRFA 137 " --> pdb=" O LYSFA 133 " (cutoff:3.500A) Processing helix chain 'FA' and resid 207 through 224 Processing helix chain 'FA' and resid 225 through 230 Processing helix chain 'GA' and resid 33 through 47 Processing helix chain 'GA' and resid 54 through 70 removed outlier: 3.653A pdb=" N PHEGA 58 " --> pdb=" O SERGA 54 " (cutoff:3.500A) Processing helix chain 'GA' and resid 107 through 111 Processing helix chain 'GA' and resid 112 through 129 Processing helix chain 'GA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRGA 137 " --> pdb=" O LYSGA 133 " (cutoff:3.500A) Processing helix chain 'GA' and resid 207 through 224 Processing helix chain 'GA' and resid 225 through 230 Processing helix chain 'HA' and resid 33 through 47 Processing helix chain 'HA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEHA 58 " --> pdb=" O SERHA 54 " (cutoff:3.500A) Processing helix chain 'HA' and resid 107 through 111 Processing helix chain 'HA' and resid 112 through 129 Processing helix chain 'HA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRHA 137 " --> pdb=" O LYSHA 133 " (cutoff:3.500A) Processing helix chain 'HA' and resid 207 through 224 Processing helix chain 'HA' and resid 225 through 230 Processing helix chain 'IA' and resid 33 through 47 Processing helix chain 'IA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEIA 58 " --> pdb=" O SERIA 54 " (cutoff:3.500A) Processing helix chain 'IA' and resid 107 through 111 Processing helix chain 'IA' and resid 112 through 129 Processing helix chain 'IA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRIA 137 " --> pdb=" O LYSIA 133 " (cutoff:3.500A) Processing helix chain 'IA' and resid 207 through 224 Processing helix chain 'IA' and resid 225 through 230 Processing helix chain 'JA' and resid 33 through 47 Processing helix chain 'JA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEJA 58 " --> pdb=" O SERJA 54 " (cutoff:3.500A) Processing helix chain 'JA' and resid 107 through 111 Processing helix chain 'JA' and resid 112 through 129 Processing helix chain 'JA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRJA 137 " --> pdb=" O LYSJA 133 " (cutoff:3.500A) Processing helix chain 'JA' and resid 207 through 224 Processing helix chain 'JA' and resid 225 through 230 Processing helix chain 'KA' and resid 33 through 47 Processing helix chain 'KA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEKA 58 " --> pdb=" O SERKA 54 " (cutoff:3.500A) Processing helix chain 'KA' and resid 107 through 111 Processing helix chain 'KA' and resid 112 through 129 Processing helix chain 'KA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRKA 137 " --> pdb=" O LYSKA 133 " (cutoff:3.500A) Processing helix chain 'KA' and resid 207 through 224 Processing helix chain 'KA' and resid 225 through 230 Processing helix chain 'LA' and resid 33 through 47 Processing helix chain 'LA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHELA 58 " --> pdb=" O SERLA 54 " (cutoff:3.500A) Processing helix chain 'LA' and resid 107 through 111 Processing helix chain 'LA' and resid 112 through 129 Processing helix chain 'LA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRLA 137 " --> pdb=" O LYSLA 133 " (cutoff:3.500A) Processing helix chain 'LA' and resid 207 through 224 Processing helix chain 'LA' and resid 225 through 230 Processing helix chain 'MA' and resid 33 through 47 Processing helix chain 'MA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEMA 58 " --> pdb=" O SERMA 54 " (cutoff:3.500A) Processing helix chain 'MA' and resid 71 through 73 No H-bonds generated for 'chain 'MA' and resid 71 through 73' Processing helix chain 'MA' and resid 107 through 111 Processing helix chain 'MA' and resid 112 through 129 Processing helix chain 'MA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRMA 137 " --> pdb=" O LYSMA 133 " (cutoff:3.500A) Processing helix chain 'MA' and resid 207 through 224 Processing helix chain 'MA' and resid 225 through 230 Processing helix chain 'NA' and resid 33 through 47 Processing helix chain 'NA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHENA 58 " --> pdb=" O SERNA 54 " (cutoff:3.500A) Processing helix chain 'NA' and resid 71 through 73 No H-bonds generated for 'chain 'NA' and resid 71 through 73' Processing helix chain 'NA' and resid 107 through 111 Processing helix chain 'NA' and resid 112 through 129 Processing helix chain 'NA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRNA 137 " --> pdb=" O LYSNA 133 " (cutoff:3.500A) Processing helix chain 'NA' and resid 207 through 224 Processing helix chain 'NA' and resid 225 through 230 Processing helix chain 'OA' and resid 33 through 47 Processing helix chain 'OA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEOA 58 " --> pdb=" O SEROA 54 " (cutoff:3.500A) Processing helix chain 'OA' and resid 107 through 111 Processing helix chain 'OA' and resid 112 through 129 Processing helix chain 'OA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYROA 137 " --> pdb=" O LYSOA 133 " (cutoff:3.500A) Processing helix chain 'OA' and resid 207 through 224 Processing helix chain 'OA' and resid 225 through 230 Processing helix chain 'PA' and resid 33 through 47 Processing helix chain 'PA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEPA 58 " --> pdb=" O SERPA 54 " (cutoff:3.500A) Processing helix chain 'PA' and resid 107 through 111 Processing helix chain 'PA' and resid 112 through 129 Processing helix chain 'PA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRPA 137 " --> pdb=" O LYSPA 133 " (cutoff:3.500A) Processing helix chain 'PA' and resid 207 through 224 Processing helix chain 'PA' and resid 225 through 230 Processing helix chain 'QA' and resid 33 through 47 Processing helix chain 'QA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEQA 58 " --> pdb=" O SERQA 54 " (cutoff:3.500A) Processing helix chain 'QA' and resid 107 through 111 Processing helix chain 'QA' and resid 112 through 129 Processing helix chain 'QA' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYRQA 137 " --> pdb=" O LYSQA 133 " (cutoff:3.500A) Processing helix chain 'QA' and resid 207 through 224 Processing helix chain 'QA' and resid 225 through 230 Processing helix chain 'RA' and resid 33 through 47 Processing helix chain 'RA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHERA 58 " --> pdb=" O SERRA 54 " (cutoff:3.500A) Processing helix chain 'RA' and resid 71 through 73 No H-bonds generated for 'chain 'RA' and resid 71 through 73' Processing helix chain 'RA' and resid 107 through 111 Processing helix chain 'RA' and resid 112 through 129 Processing helix chain 'RA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRRA 137 " --> pdb=" O LYSRA 133 " (cutoff:3.500A) Processing helix chain 'RA' and resid 207 through 224 Processing helix chain 'RA' and resid 225 through 230 Processing helix chain 'SA' and resid 33 through 47 Processing helix chain 'SA' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHESA 58 " --> pdb=" O SERSA 54 " (cutoff:3.500A) Processing helix chain 'SA' and resid 107 through 111 Processing helix chain 'SA' and resid 112 through 129 Processing helix chain 'SA' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYRSA 137 " --> pdb=" O LYSSA 133 " (cutoff:3.500A) Processing helix chain 'SA' and resid 207 through 224 Processing helix chain 'SA' and resid 225 through 230 Processing helix chain 'TA' and resid 33 through 47 Processing helix chain 'TA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHETA 58 " --> pdb=" O SERTA 54 " (cutoff:3.500A) Processing helix chain 'TA' and resid 107 through 111 Processing helix chain 'TA' and resid 112 through 129 Processing helix chain 'TA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRTA 137 " --> pdb=" O LYSTA 133 " (cutoff:3.500A) Processing helix chain 'TA' and resid 207 through 224 Processing helix chain 'TA' and resid 225 through 230 Processing helix chain 'UA' and resid 33 through 47 Processing helix chain 'UA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEUA 58 " --> pdb=" O SERUA 54 " (cutoff:3.500A) Processing helix chain 'UA' and resid 107 through 111 Processing helix chain 'UA' and resid 112 through 129 Processing helix chain 'UA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRUA 137 " --> pdb=" O LYSUA 133 " (cutoff:3.500A) Processing helix chain 'UA' and resid 207 through 224 Processing helix chain 'UA' and resid 225 through 230 Processing helix chain 'VA' and resid 33 through 47 Processing helix chain 'VA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEVA 58 " --> pdb=" O SERVA 54 " (cutoff:3.500A) Processing helix chain 'VA' and resid 107 through 111 Processing helix chain 'VA' and resid 112 through 129 Processing helix chain 'VA' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYRVA 137 " --> pdb=" O LYSVA 133 " (cutoff:3.500A) Processing helix chain 'VA' and resid 207 through 224 Processing helix chain 'VA' and resid 225 through 230 Processing helix chain 'WA' and resid 33 through 47 Processing helix chain 'WA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEWA 58 " --> pdb=" O SERWA 54 " (cutoff:3.500A) Processing helix chain 'WA' and resid 107 through 111 Processing helix chain 'WA' and resid 112 through 129 Processing helix chain 'WA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRWA 137 " --> pdb=" O LYSWA 133 " (cutoff:3.500A) Processing helix chain 'WA' and resid 207 through 224 Processing helix chain 'WA' and resid 225 through 230 Processing helix chain 'XA' and resid 33 through 47 Processing helix chain 'XA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEXA 58 " --> pdb=" O SERXA 54 " (cutoff:3.500A) Processing helix chain 'XA' and resid 107 through 111 Processing helix chain 'XA' and resid 112 through 129 Processing helix chain 'XA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRXA 137 " --> pdb=" O LYSXA 133 " (cutoff:3.500A) Processing helix chain 'XA' and resid 207 through 224 Processing helix chain 'XA' and resid 225 through 230 Processing helix chain 'YA' and resid 33 through 47 Processing helix chain 'YA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEYA 58 " --> pdb=" O SERYA 54 " (cutoff:3.500A) Processing helix chain 'YA' and resid 107 through 111 Processing helix chain 'YA' and resid 112 through 129 Processing helix chain 'YA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRYA 137 " --> pdb=" O LYSYA 133 " (cutoff:3.500A) Processing helix chain 'YA' and resid 207 through 224 Processing helix chain 'YA' and resid 225 through 230 Processing helix chain 'ZA' and resid 33 through 47 Processing helix chain 'ZA' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEZA 58 " --> pdb=" O SERZA 54 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 107 through 111 Processing helix chain 'ZA' and resid 112 through 129 Processing helix chain 'ZA' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRZA 137 " --> pdb=" O LYSZA 133 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 207 through 224 Processing helix chain 'ZA' and resid 225 through 230 Processing helix chain 'AB' and resid 33 through 47 Processing helix chain 'AB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEAB 58 " --> pdb=" O SERAB 54 " (cutoff:3.500A) Processing helix chain 'AB' and resid 107 through 111 Processing helix chain 'AB' and resid 112 through 129 Processing helix chain 'AB' and resid 133 through 138 removed outlier: 3.634A pdb=" N TYRAB 137 " --> pdb=" O LYSAB 133 " (cutoff:3.500A) Processing helix chain 'AB' and resid 207 through 224 Processing helix chain 'AB' and resid 225 through 230 Processing helix chain 'BB' and resid 33 through 47 Processing helix chain 'BB' and resid 54 through 70 removed outlier: 3.653A pdb=" N PHEBB 58 " --> pdb=" O SERBB 54 " (cutoff:3.500A) Processing helix chain 'BB' and resid 107 through 111 Processing helix chain 'BB' and resid 112 through 129 Processing helix chain 'BB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRBB 137 " --> pdb=" O LYSBB 133 " (cutoff:3.500A) Processing helix chain 'BB' and resid 207 through 224 Processing helix chain 'BB' and resid 225 through 230 Processing helix chain 'CB' and resid 33 through 47 Processing helix chain 'CB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHECB 58 " --> pdb=" O SERCB 54 " (cutoff:3.500A) Processing helix chain 'CB' and resid 107 through 111 Processing helix chain 'CB' and resid 112 through 129 Processing helix chain 'CB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRCB 137 " --> pdb=" O LYSCB 133 " (cutoff:3.500A) Processing helix chain 'CB' and resid 207 through 224 Processing helix chain 'CB' and resid 225 through 230 Processing helix chain 'DB' and resid 33 through 47 Processing helix chain 'DB' and resid 54 through 70 removed outlier: 3.651A pdb=" N PHEDB 58 " --> pdb=" O SERDB 54 " (cutoff:3.500A) Processing helix chain 'DB' and resid 107 through 111 Processing helix chain 'DB' and resid 112 through 129 Processing helix chain 'DB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRDB 137 " --> pdb=" O LYSDB 133 " (cutoff:3.500A) Processing helix chain 'DB' and resid 207 through 224 Processing helix chain 'DB' and resid 225 through 230 Processing helix chain 'EB' and resid 33 through 47 Processing helix chain 'EB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEEB 58 " --> pdb=" O SEREB 54 " (cutoff:3.500A) Processing helix chain 'EB' and resid 107 through 111 Processing helix chain 'EB' and resid 112 through 129 Processing helix chain 'EB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYREB 137 " --> pdb=" O LYSEB 133 " (cutoff:3.500A) Processing helix chain 'EB' and resid 207 through 224 Processing helix chain 'EB' and resid 225 through 230 Processing helix chain 'FB' and resid 33 through 47 Processing helix chain 'FB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEFB 58 " --> pdb=" O SERFB 54 " (cutoff:3.500A) Processing helix chain 'FB' and resid 107 through 111 Processing helix chain 'FB' and resid 112 through 129 Processing helix chain 'FB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRFB 137 " --> pdb=" O LYSFB 133 " (cutoff:3.500A) Processing helix chain 'FB' and resid 207 through 224 Processing helix chain 'FB' and resid 225 through 230 Processing helix chain 'GB' and resid 33 through 47 Processing helix chain 'GB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEGB 58 " --> pdb=" O SERGB 54 " (cutoff:3.500A) Processing helix chain 'GB' and resid 107 through 111 Processing helix chain 'GB' and resid 112 through 129 Processing helix chain 'GB' and resid 133 through 138 removed outlier: 3.636A pdb=" N TYRGB 137 " --> pdb=" O LYSGB 133 " (cutoff:3.500A) Processing helix chain 'GB' and resid 207 through 224 Processing helix chain 'GB' and resid 225 through 230 Processing helix chain 'HB' and resid 33 through 47 Processing helix chain 'HB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEHB 58 " --> pdb=" O SERHB 54 " (cutoff:3.500A) Processing helix chain 'HB' and resid 107 through 111 Processing helix chain 'HB' and resid 112 through 129 Processing helix chain 'HB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRHB 137 " --> pdb=" O LYSHB 133 " (cutoff:3.500A) Processing helix chain 'HB' and resid 207 through 224 Processing helix chain 'HB' and resid 225 through 230 Processing helix chain 'IB' and resid 33 through 47 Processing helix chain 'IB' and resid 54 through 70 removed outlier: 3.652A pdb=" N PHEIB 58 " --> pdb=" O SERIB 54 " (cutoff:3.500A) Processing helix chain 'IB' and resid 107 through 111 Processing helix chain 'IB' and resid 112 through 129 Processing helix chain 'IB' and resid 133 through 138 removed outlier: 3.635A pdb=" N TYRIB 137 " --> pdb=" O LYSIB 133 " (cutoff:3.500A) Processing helix chain 'IB' and resid 207 through 224 Processing helix chain 'IB' and resid 225 through 230 Processing sheet with id=AA1, first strand: chain 'A' and resid 104 through 105 removed outlier: 3.850A pdb=" N SER A 143 " --> pdb=" O ALA A 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA A 166 " --> pdb=" O ASP A 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP A 202 " --> pdb=" O ALA A 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU A 168 " --> pdb=" O SER A 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER A 200 " --> pdb=" O LEU A 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL A 170 " --> pdb=" O THR A 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR A 198 " --> pdb=" O VAL A 170 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N THR A 172 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL A 196 " --> pdb=" O THR A 172 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ARGIB 155 " --> pdb=" O THR A 28 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 75 through 78 Processing sheet with id=AA3, first strand: chain 'A' and resid 94 through 96 Processing sheet with id=AA4, first strand: chain 'A' and resid 155 through 156 removed outlier: 3.846A pdb=" N ARG A 155 " --> pdb=" O THR N 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL N 196 " --> pdb=" O THR N 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR N 172 " --> pdb=" O VAL N 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR N 198 " --> pdb=" O VAL N 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL N 170 " --> pdb=" O THR N 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER N 200 " --> pdb=" O LEU N 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU N 168 " --> pdb=" O SER N 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP N 202 " --> pdb=" O ALA N 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA N 166 " --> pdb=" O ASP N 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER N 143 " --> pdb=" O ALA N 166 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER B 143 " --> pdb=" O ALA B 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA B 166 " --> pdb=" O ASP B 202 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASP B 202 " --> pdb=" O ALA B 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU B 168 " --> pdb=" O SER B 200 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SER B 200 " --> pdb=" O LEU B 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL B 170 " --> pdb=" O THR B 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR B 198 " --> pdb=" O VAL B 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR B 172 " --> pdb=" O VAL B 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL B 196 " --> pdb=" O THR B 172 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARGAB 155 " --> pdb=" O THR B 28 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 75 through 78 Processing sheet with id=AA7, first strand: chain 'B' and resid 94 through 96 Processing sheet with id=AA8, first strand: chain 'B' and resid 155 through 156 removed outlier: 3.696A pdb=" N ARG B 155 " --> pdb=" O THRLA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALLA 196 " --> pdb=" O THRLA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRLA 172 " --> pdb=" O VALLA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRLA 198 " --> pdb=" O VALLA 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALLA 170 " --> pdb=" O THRLA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERLA 200 " --> pdb=" O LEULA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEULA 168 " --> pdb=" O SERLA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPLA 202 " --> pdb=" O ALALA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALALA 166 " --> pdb=" O ASPLA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERLA 143 " --> pdb=" O ALALA 166 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER C 143 " --> pdb=" O ALA C 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA C 166 " --> pdb=" O ASP C 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP C 202 " --> pdb=" O ALA C 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU C 168 " --> pdb=" O SER C 200 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SER C 200 " --> pdb=" O LEU C 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL C 170 " --> pdb=" O THR C 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR C 198 " --> pdb=" O VAL C 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR C 172 " --> pdb=" O VAL C 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL C 196 " --> pdb=" O THR C 172 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARGCA 155 " --> pdb=" O THR C 28 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 75 through 78 Processing sheet with id=AB2, first strand: chain 'C' and resid 94 through 96 Processing sheet with id=AB3, first strand: chain 'C' and resid 155 through 156 removed outlier: 3.906A pdb=" N ARG C 155 " --> pdb=" O THRGB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALGB 196 " --> pdb=" O THRGB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRGB 172 " --> pdb=" O VALGB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRGB 198 " --> pdb=" O VALGB 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALGB 170 " --> pdb=" O THRGB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERGB 200 " --> pdb=" O LEUGB 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUGB 168 " --> pdb=" O SERGB 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPGB 202 " --> pdb=" O ALAGB 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAGB 166 " --> pdb=" O ASPGB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERGB 143 " --> pdb=" O ALAGB 166 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER D 143 " --> pdb=" O ALA D 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA D 166 " --> pdb=" O ASP D 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP D 202 " --> pdb=" O ALA D 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU D 168 " --> pdb=" O SER D 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER D 200 " --> pdb=" O LEU D 168 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VAL D 170 " --> pdb=" O THR D 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR D 198 " --> pdb=" O VAL D 170 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THR D 172 " --> pdb=" O VAL D 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL D 196 " --> pdb=" O THR D 172 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ARG K 155 " --> pdb=" O THR D 28 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 75 through 78 Processing sheet with id=AB6, first strand: chain 'D' and resid 94 through 96 Processing sheet with id=AB7, first strand: chain 'D' and resid 155 through 156 removed outlier: 3.841A pdb=" N ARG D 155 " --> pdb=" O THRDB 28 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VALDB 196 " --> pdb=" O THRDB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRDB 172 " --> pdb=" O VALDB 196 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N THRDB 198 " --> pdb=" O VALDB 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALDB 170 " --> pdb=" O THRDB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERDB 200 " --> pdb=" O LEUDB 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUDB 168 " --> pdb=" O SERDB 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPDB 202 " --> pdb=" O ALADB 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALADB 166 " --> pdb=" O ASPDB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERDB 143 " --> pdb=" O ALADB 166 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER E 143 " --> pdb=" O ALA E 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA E 166 " --> pdb=" O ASP E 202 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASP E 202 " --> pdb=" O ALA E 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU E 168 " --> pdb=" O SER E 200 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N SER E 200 " --> pdb=" O LEU E 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL E 170 " --> pdb=" O THR E 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR E 198 " --> pdb=" O VAL E 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR E 172 " --> pdb=" O VAL E 196 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL E 196 " --> pdb=" O THR E 172 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARGNA 155 " --> pdb=" O THR E 28 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 75 through 78 Processing sheet with id=AC1, first strand: chain 'E' and resid 94 through 96 Processing sheet with id=AC2, first strand: chain 'E' and resid 155 through 156 removed outlier: 3.817A pdb=" N ARG E 155 " --> pdb=" O THRAA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALAA 196 " --> pdb=" O THRAA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRAA 172 " --> pdb=" O VALAA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRAA 198 " --> pdb=" O VALAA 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALAA 170 " --> pdb=" O THRAA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERAA 200 " --> pdb=" O LEUAA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUAA 168 " --> pdb=" O SERAA 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPAA 202 " --> pdb=" O ALAAA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAAA 166 " --> pdb=" O ASPAA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERAA 143 " --> pdb=" O ALAAA 166 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER F 143 " --> pdb=" O ALA F 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA F 166 " --> pdb=" O ASP F 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP F 202 " --> pdb=" O ALA F 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU F 168 " --> pdb=" O SER F 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER F 200 " --> pdb=" O LEU F 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL F 170 " --> pdb=" O THR F 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR F 198 " --> pdb=" O VAL F 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR F 172 " --> pdb=" O VAL F 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL F 196 " --> pdb=" O THR F 172 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ARGTA 155 " --> pdb=" O THR F 28 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 75 through 78 Processing sheet with id=AC5, first strand: chain 'F' and resid 94 through 96 Processing sheet with id=AC6, first strand: chain 'F' and resid 155 through 156 removed outlier: 3.884A pdb=" N ARG F 155 " --> pdb=" O THR S 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL S 196 " --> pdb=" O THR S 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR S 172 " --> pdb=" O VAL S 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR S 198 " --> pdb=" O VAL S 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL S 170 " --> pdb=" O THR S 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER S 200 " --> pdb=" O LEU S 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU S 168 " --> pdb=" O SER S 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP S 202 " --> pdb=" O ALA S 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA S 166 " --> pdb=" O ASP S 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER S 143 " --> pdb=" O ALA S 166 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER G 143 " --> pdb=" O ALA G 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA G 166 " --> pdb=" O ASP G 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP G 202 " --> pdb=" O ALA G 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU G 168 " --> pdb=" O SER G 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER G 200 " --> pdb=" O LEU G 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL G 170 " --> pdb=" O THR G 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR G 198 " --> pdb=" O VAL G 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR G 172 " --> pdb=" O VAL G 196 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL G 196 " --> pdb=" O THR G 172 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ARGVA 155 " --> pdb=" O THR G 28 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 75 through 78 Processing sheet with id=AC9, first strand: chain 'G' and resid 94 through 96 Processing sheet with id=AD1, first strand: chain 'G' and resid 155 through 156 removed outlier: 3.850A pdb=" N ARG G 155 " --> pdb=" O THRBA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALBA 196 " --> pdb=" O THRBA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRBA 172 " --> pdb=" O VALBA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRBA 198 " --> pdb=" O VALBA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALBA 170 " --> pdb=" O THRBA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERBA 200 " --> pdb=" O LEUBA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUBA 168 " --> pdb=" O SERBA 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPBA 202 " --> pdb=" O ALABA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALABA 166 " --> pdb=" O ASPBA 202 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SERBA 143 " --> pdb=" O ALABA 166 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER H 143 " --> pdb=" O ALA H 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA H 166 " --> pdb=" O ASP H 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP H 202 " --> pdb=" O ALA H 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU H 168 " --> pdb=" O SER H 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER H 200 " --> pdb=" O LEU H 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL H 170 " --> pdb=" O THR H 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR H 198 " --> pdb=" O VAL H 170 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THR H 172 " --> pdb=" O VAL H 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL H 196 " --> pdb=" O THR H 172 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGMA 155 " --> pdb=" O THR H 28 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 75 through 78 Processing sheet with id=AD4, first strand: chain 'H' and resid 94 through 96 Processing sheet with id=AD5, first strand: chain 'H' and resid 155 through 156 removed outlier: 3.799A pdb=" N ARG H 155 " --> pdb=" O THRRA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALRA 196 " --> pdb=" O THRRA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRRA 172 " --> pdb=" O VALRA 196 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THRRA 198 " --> pdb=" O VALRA 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALRA 170 " --> pdb=" O THRRA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERRA 200 " --> pdb=" O LEURA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEURA 168 " --> pdb=" O SERRA 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPRA 202 " --> pdb=" O ALARA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALARA 166 " --> pdb=" O ASPRA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERRA 143 " --> pdb=" O ALARA 166 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'I' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER I 143 " --> pdb=" O ALA I 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA I 166 " --> pdb=" O ASP I 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP I 202 " --> pdb=" O ALA I 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU I 168 " --> pdb=" O SER I 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER I 200 " --> pdb=" O LEU I 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL I 170 " --> pdb=" O THR I 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR I 198 " --> pdb=" O VAL I 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR I 172 " --> pdb=" O VAL I 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL I 196 " --> pdb=" O THR I 172 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ARG P 155 " --> pdb=" O THR I 28 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 75 through 78 Processing sheet with id=AD8, first strand: chain 'I' and resid 94 through 96 Processing sheet with id=AD9, first strand: chain 'I' and resid 155 through 156 removed outlier: 3.853A pdb=" N ARG I 155 " --> pdb=" O THRYA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALYA 196 " --> pdb=" O THRYA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRYA 172 " --> pdb=" O VALYA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRYA 198 " --> pdb=" O VALYA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALYA 170 " --> pdb=" O THRYA 198 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERYA 200 " --> pdb=" O LEUYA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUYA 168 " --> pdb=" O SERYA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPYA 202 " --> pdb=" O ALAYA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAYA 166 " --> pdb=" O ASPYA 202 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SERYA 143 " --> pdb=" O ALAYA 166 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'J' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER J 143 " --> pdb=" O ALA J 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA J 166 " --> pdb=" O ASP J 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP J 202 " --> pdb=" O ALA J 166 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LEU J 168 " --> pdb=" O SER J 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER J 200 " --> pdb=" O LEU J 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL J 170 " --> pdb=" O THR J 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR J 198 " --> pdb=" O VAL J 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR J 172 " --> pdb=" O VAL J 196 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL J 196 " --> pdb=" O THR J 172 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ARGDA 155 " --> pdb=" O THR J 28 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 75 through 78 Processing sheet with id=AE3, first strand: chain 'J' and resid 94 through 96 Processing sheet with id=AE4, first strand: chain 'J' and resid 155 through 156 removed outlier: 3.943A pdb=" N ARG J 155 " --> pdb=" O THRKA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALKA 196 " --> pdb=" O THRKA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRKA 172 " --> pdb=" O VALKA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRKA 198 " --> pdb=" O VALKA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALKA 170 " --> pdb=" O THRKA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERKA 200 " --> pdb=" O LEUKA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUKA 168 " --> pdb=" O SERKA 200 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASPKA 202 " --> pdb=" O ALAKA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAKA 166 " --> pdb=" O ASPKA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERKA 143 " --> pdb=" O ALAKA 166 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'K' and resid 104 through 105 removed outlier: 3.850A pdb=" N SER K 143 " --> pdb=" O ALA K 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA K 166 " --> pdb=" O ASP K 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP K 202 " --> pdb=" O ALA K 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU K 168 " --> pdb=" O SER K 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER K 200 " --> pdb=" O LEU K 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL K 170 " --> pdb=" O THR K 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR K 198 " --> pdb=" O VAL K 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR K 172 " --> pdb=" O VAL K 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL K 196 " --> pdb=" O THR K 172 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARGDB 155 " --> pdb=" O THR K 28 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 75 through 78 Processing sheet with id=AE7, first strand: chain 'K' and resid 94 through 96 Processing sheet with id=AE8, first strand: chain 'L' and resid 104 through 105 removed outlier: 3.850A pdb=" N SER L 143 " --> pdb=" O ALA L 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA L 166 " --> pdb=" O ASP L 202 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASP L 202 " --> pdb=" O ALA L 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU L 168 " --> pdb=" O SER L 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER L 200 " --> pdb=" O LEU L 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL L 170 " --> pdb=" O THR L 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR L 198 " --> pdb=" O VAL L 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR L 172 " --> pdb=" O VAL L 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL L 196 " --> pdb=" O THR L 172 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ARGFB 155 " --> pdb=" O THR L 28 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'L' and resid 75 through 78 Processing sheet with id=AF1, first strand: chain 'L' and resid 94 through 96 Processing sheet with id=AF2, first strand: chain 'L' and resid 155 through 156 removed outlier: 3.783A pdb=" N ARG L 155 " --> pdb=" O THR W 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL W 196 " --> pdb=" O THR W 172 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THR W 172 " --> pdb=" O VAL W 196 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N THR W 198 " --> pdb=" O VAL W 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL W 170 " --> pdb=" O THR W 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER W 200 " --> pdb=" O LEU W 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU W 168 " --> pdb=" O SER W 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP W 202 " --> pdb=" O ALA W 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA W 166 " --> pdb=" O ASP W 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER W 143 " --> pdb=" O ALA W 166 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'M' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER M 143 " --> pdb=" O ALA M 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA M 166 " --> pdb=" O ASP M 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP M 202 " --> pdb=" O ALA M 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU M 168 " --> pdb=" O SER M 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER M 200 " --> pdb=" O LEU M 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL M 170 " --> pdb=" O THR M 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR M 198 " --> pdb=" O VAL M 170 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THR M 172 " --> pdb=" O VAL M 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL M 196 " --> pdb=" O THR M 172 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ARGHA 155 " --> pdb=" O THR M 28 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'M' and resid 75 through 78 Processing sheet with id=AF5, first strand: chain 'M' and resid 94 through 96 Processing sheet with id=AF6, first strand: chain 'M' and resid 155 through 156 removed outlier: 3.712A pdb=" N ARG M 155 " --> pdb=" O THRBB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALBB 196 " --> pdb=" O THRBB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRBB 172 " --> pdb=" O VALBB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRBB 198 " --> pdb=" O VALBB 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALBB 170 " --> pdb=" O THRBB 198 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERBB 200 " --> pdb=" O LEUBB 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUBB 168 " --> pdb=" O SERBB 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPBB 202 " --> pdb=" O ALABB 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALABB 166 " --> pdb=" O ASPBB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERBB 143 " --> pdb=" O ALABB 166 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'N' and resid 75 through 78 Processing sheet with id=AF8, first strand: chain 'N' and resid 94 through 96 Processing sheet with id=AF9, first strand: chain 'N' and resid 155 through 156 removed outlier: 3.814A pdb=" N ARG N 155 " --> pdb=" O THRIB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALIB 196 " --> pdb=" O THRIB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRIB 172 " --> pdb=" O VALIB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRIB 198 " --> pdb=" O VALIB 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALIB 170 " --> pdb=" O THRIB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERIB 200 " --> pdb=" O LEUIB 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUIB 168 " --> pdb=" O SERIB 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPIB 202 " --> pdb=" O ALAIB 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAIB 166 " --> pdb=" O ASPIB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERIB 143 " --> pdb=" O ALAIB 166 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'O' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER O 143 " --> pdb=" O ALA O 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA O 166 " --> pdb=" O ASP O 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP O 202 " --> pdb=" O ALA O 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU O 168 " --> pdb=" O SER O 200 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SER O 200 " --> pdb=" O LEU O 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL O 170 " --> pdb=" O THR O 198 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THR O 198 " --> pdb=" O VAL O 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR O 172 " --> pdb=" O VAL O 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL O 196 " --> pdb=" O THR O 172 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ARG Y 155 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'O' and resid 75 through 78 Processing sheet with id=AG3, first strand: chain 'O' and resid 94 through 96 Processing sheet with id=AG4, first strand: chain 'O' and resid 155 through 156 removed outlier: 3.832A pdb=" N ARG O 155 " --> pdb=" O THRFA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALFA 196 " --> pdb=" O THRFA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRFA 172 " --> pdb=" O VALFA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRFA 198 " --> pdb=" O VALFA 170 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VALFA 170 " --> pdb=" O THRFA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERFA 200 " --> pdb=" O LEUFA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUFA 168 " --> pdb=" O SERFA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPFA 202 " --> pdb=" O ALAFA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAFA 166 " --> pdb=" O ASPFA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERFA 143 " --> pdb=" O ALAFA 166 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'P' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER P 143 " --> pdb=" O ALA P 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA P 166 " --> pdb=" O ASP P 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP P 202 " --> pdb=" O ALA P 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU P 168 " --> pdb=" O SER P 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER P 200 " --> pdb=" O LEU P 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL P 170 " --> pdb=" O THR P 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR P 198 " --> pdb=" O VAL P 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR P 172 " --> pdb=" O VAL P 196 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL P 196 " --> pdb=" O THR P 172 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ARGYA 155 " --> pdb=" O THR P 28 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'P' and resid 75 through 78 Processing sheet with id=AG7, first strand: chain 'P' and resid 94 through 96 Processing sheet with id=AG8, first strand: chain 'Q' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER Q 143 " --> pdb=" O ALA Q 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA Q 166 " --> pdb=" O ASP Q 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP Q 202 " --> pdb=" O ALA Q 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU Q 168 " --> pdb=" O SER Q 200 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SER Q 200 " --> pdb=" O LEU Q 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL Q 170 " --> pdb=" O THR Q 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR Q 198 " --> pdb=" O VAL Q 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR Q 172 " --> pdb=" O VAL Q 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL Q 196 " --> pdb=" O THR Q 172 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARGQA 155 " --> pdb=" O THR Q 28 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'Q' and resid 75 through 78 Processing sheet with id=AH1, first strand: chain 'Q' and resid 94 through 96 Processing sheet with id=AH2, first strand: chain 'Q' and resid 155 through 156 removed outlier: 3.843A pdb=" N ARG Q 155 " --> pdb=" O THRGA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALGA 196 " --> pdb=" O THRGA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRGA 172 " --> pdb=" O VALGA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRGA 198 " --> pdb=" O VALGA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALGA 170 " --> pdb=" O THRGA 198 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERGA 200 " --> pdb=" O LEUGA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUGA 168 " --> pdb=" O SERGA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPGA 202 " --> pdb=" O ALAGA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAGA 166 " --> pdb=" O ASPGA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERGA 143 " --> pdb=" O ALAGA 166 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'R' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER R 143 " --> pdb=" O ALA R 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALA R 166 " --> pdb=" O ASP R 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP R 202 " --> pdb=" O ALA R 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU R 168 " --> pdb=" O SER R 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER R 200 " --> pdb=" O LEU R 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL R 170 " --> pdb=" O THR R 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR R 198 " --> pdb=" O VAL R 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR R 172 " --> pdb=" O VAL R 196 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N VAL R 196 " --> pdb=" O THR R 172 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ARG X 155 " --> pdb=" O THR R 28 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'R' and resid 75 through 78 Processing sheet with id=AH5, first strand: chain 'R' and resid 94 through 96 Processing sheet with id=AH6, first strand: chain 'R' and resid 155 through 156 removed outlier: 3.739A pdb=" N ARG R 155 " --> pdb=" O THRWA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALWA 196 " --> pdb=" O THRWA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRWA 172 " --> pdb=" O VALWA 196 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THRWA 198 " --> pdb=" O VALWA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALWA 170 " --> pdb=" O THRWA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERWA 200 " --> pdb=" O LEUWA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUWA 168 " --> pdb=" O SERWA 200 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASPWA 202 " --> pdb=" O ALAWA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAWA 166 " --> pdb=" O ASPWA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERWA 143 " --> pdb=" O ALAWA 166 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'S' and resid 75 through 78 Processing sheet with id=AH8, first strand: chain 'S' and resid 94 through 96 Processing sheet with id=AH9, first strand: chain 'S' and resid 155 through 156 removed outlier: 3.824A pdb=" N ARG S 155 " --> pdb=" O THRTA 28 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VALTA 196 " --> pdb=" O THRTA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRTA 172 " --> pdb=" O VALTA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRTA 198 " --> pdb=" O VALTA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALTA 170 " --> pdb=" O THRTA 198 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERTA 200 " --> pdb=" O LEUTA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUTA 168 " --> pdb=" O SERTA 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPTA 202 " --> pdb=" O ALATA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALATA 166 " --> pdb=" O ASPTA 202 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SERTA 143 " --> pdb=" O ALATA 166 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'T' and resid 104 through 105 removed outlier: 3.848A pdb=" N SER T 143 " --> pdb=" O ALA T 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA T 166 " --> pdb=" O ASP T 202 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASP T 202 " --> pdb=" O ALA T 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU T 168 " --> pdb=" O SER T 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER T 200 " --> pdb=" O LEU T 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL T 170 " --> pdb=" O THR T 198 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THR T 198 " --> pdb=" O VAL T 170 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N THR T 172 " --> pdb=" O VAL T 196 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL T 196 " --> pdb=" O THR T 172 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ARGIA 155 " --> pdb=" O THR T 28 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'T' and resid 75 through 78 Processing sheet with id=AI3, first strand: chain 'T' and resid 94 through 96 Processing sheet with id=AI4, first strand: chain 'T' and resid 155 through 156 removed outlier: 3.856A pdb=" N ARG T 155 " --> pdb=" O THR V 28 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL V 196 " --> pdb=" O THR V 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR V 172 " --> pdb=" O VAL V 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR V 198 " --> pdb=" O VAL V 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL V 170 " --> pdb=" O THR V 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER V 200 " --> pdb=" O LEU V 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU V 168 " --> pdb=" O SER V 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP V 202 " --> pdb=" O ALA V 166 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ALA V 166 " --> pdb=" O ASP V 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SER V 143 " --> pdb=" O ALA V 166 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'V' and resid 75 through 78 Processing sheet with id=AI6, first strand: chain 'V' and resid 94 through 96 Processing sheet with id=AI7, first strand: chain 'V' and resid 155 through 156 removed outlier: 3.812A pdb=" N ARG V 155 " --> pdb=" O THRIA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALIA 196 " --> pdb=" O THRIA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRIA 172 " --> pdb=" O VALIA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRIA 198 " --> pdb=" O VALIA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALIA 170 " --> pdb=" O THRIA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERIA 200 " --> pdb=" O LEUIA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUIA 168 " --> pdb=" O SERIA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPIA 202 " --> pdb=" O ALAIA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAIA 166 " --> pdb=" O ASPIA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERIA 143 " --> pdb=" O ALAIA 166 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'W' and resid 75 through 78 Processing sheet with id=AI9, first strand: chain 'W' and resid 94 through 96 Processing sheet with id=AJ1, first strand: chain 'W' and resid 155 through 156 removed outlier: 3.803A pdb=" N ARG W 155 " --> pdb=" O THRFB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALFB 196 " --> pdb=" O THRFB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRFB 172 " --> pdb=" O VALFB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRFB 198 " --> pdb=" O VALFB 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALFB 170 " --> pdb=" O THRFB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERFB 200 " --> pdb=" O LEUFB 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUFB 168 " --> pdb=" O SERFB 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPFB 202 " --> pdb=" O ALAFB 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAFB 166 " --> pdb=" O ASPFB 202 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SERFB 143 " --> pdb=" O ALAFB 166 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'X' and resid 104 through 105 removed outlier: 3.850A pdb=" N SER X 143 " --> pdb=" O ALA X 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA X 166 " --> pdb=" O ASP X 202 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASP X 202 " --> pdb=" O ALA X 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEU X 168 " --> pdb=" O SER X 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER X 200 " --> pdb=" O LEU X 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VAL X 170 " --> pdb=" O THR X 198 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N THR X 198 " --> pdb=" O VAL X 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR X 172 " --> pdb=" O VAL X 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL X 196 " --> pdb=" O THR X 172 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARGWA 155 " --> pdb=" O THR X 28 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'X' and resid 75 through 78 Processing sheet with id=AJ4, first strand: chain 'X' and resid 94 through 96 Processing sheet with id=AJ5, first strand: chain 'Y' and resid 104 through 105 removed outlier: 3.850A pdb=" N SER Y 143 " --> pdb=" O ALA Y 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA Y 166 " --> pdb=" O ASP Y 202 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASP Y 202 " --> pdb=" O ALA Y 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU Y 168 " --> pdb=" O SER Y 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER Y 200 " --> pdb=" O LEU Y 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL Y 170 " --> pdb=" O THR Y 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR Y 198 " --> pdb=" O VAL Y 170 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THR Y 172 " --> pdb=" O VAL Y 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL Y 196 " --> pdb=" O THR Y 172 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ARGFA 155 " --> pdb=" O THR Y 28 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'Y' and resid 75 through 78 Processing sheet with id=AJ7, first strand: chain 'Y' and resid 94 through 96 Processing sheet with id=AJ8, first strand: chain 'Z' and resid 104 through 105 removed outlier: 3.849A pdb=" N SER Z 143 " --> pdb=" O ALA Z 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALA Z 166 " --> pdb=" O ASP Z 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASP Z 202 " --> pdb=" O ALA Z 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU Z 168 " --> pdb=" O SER Z 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SER Z 200 " --> pdb=" O LEU Z 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VAL Z 170 " --> pdb=" O THR Z 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THR Z 198 " --> pdb=" O VAL Z 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THR Z 172 " --> pdb=" O VAL Z 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VAL Z 196 " --> pdb=" O THR Z 172 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARGHB 155 " --> pdb=" O THR Z 28 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'Z' and resid 75 through 78 Processing sheet with id=AK1, first strand: chain 'Z' and resid 94 through 96 Processing sheet with id=AK2, first strand: chain 'Z' and resid 155 through 156 removed outlier: 3.772A pdb=" N ARG Z 155 " --> pdb=" O THRUA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALUA 196 " --> pdb=" O THRUA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRUA 172 " --> pdb=" O VALUA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRUA 198 " --> pdb=" O VALUA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALUA 170 " --> pdb=" O THRUA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERUA 200 " --> pdb=" O LEUUA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUUA 168 " --> pdb=" O SERUA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPUA 202 " --> pdb=" O ALAUA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAUA 166 " --> pdb=" O ASPUA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERUA 143 " --> pdb=" O ALAUA 166 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'AA' and resid 75 through 78 Processing sheet with id=AK4, first strand: chain 'AA' and resid 94 through 96 Processing sheet with id=AK5, first strand: chain 'AA' and resid 155 through 156 removed outlier: 3.779A pdb=" N ARGAA 155 " --> pdb=" O THRNA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALNA 196 " --> pdb=" O THRNA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRNA 172 " --> pdb=" O VALNA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRNA 198 " --> pdb=" O VALNA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALNA 170 " --> pdb=" O THRNA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERNA 200 " --> pdb=" O LEUNA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUNA 168 " --> pdb=" O SERNA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPNA 202 " --> pdb=" O ALANA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALANA 166 " --> pdb=" O ASPNA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERNA 143 " --> pdb=" O ALANA 166 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'BA' and resid 75 through 78 Processing sheet with id=AK7, first strand: chain 'BA' and resid 94 through 96 Processing sheet with id=AK8, first strand: chain 'BA' and resid 155 through 156 removed outlier: 3.769A pdb=" N ARGBA 155 " --> pdb=" O THRVA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALVA 196 " --> pdb=" O THRVA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRVA 172 " --> pdb=" O VALVA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRVA 198 " --> pdb=" O VALVA 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALVA 170 " --> pdb=" O THRVA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERVA 200 " --> pdb=" O LEUVA 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUVA 168 " --> pdb=" O SERVA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPVA 202 " --> pdb=" O ALAVA 166 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ALAVA 166 " --> pdb=" O ASPVA 202 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SERVA 143 " --> pdb=" O ALAVA 166 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'CA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SERCA 143 " --> pdb=" O ALACA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALACA 166 " --> pdb=" O ASPCA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPCA 202 " --> pdb=" O ALACA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUCA 168 " --> pdb=" O SERCA 200 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERCA 200 " --> pdb=" O LEUCA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALCA 170 " --> pdb=" O THRCA 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRCA 198 " --> pdb=" O VALCA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRCA 172 " --> pdb=" O VALCA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALCA 196 " --> pdb=" O THRCA 172 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ARGGB 155 " --> pdb=" O THRCA 28 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'CA' and resid 75 through 78 Processing sheet with id=AL2, first strand: chain 'CA' and resid 94 through 96 Processing sheet with id=AL3, first strand: chain 'DA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SERDA 143 " --> pdb=" O ALADA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALADA 166 " --> pdb=" O ASPDA 202 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPDA 202 " --> pdb=" O ALADA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUDA 168 " --> pdb=" O SERDA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERDA 200 " --> pdb=" O LEUDA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALDA 170 " --> pdb=" O THRDA 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRDA 198 " --> pdb=" O VALDA 170 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THRDA 172 " --> pdb=" O VALDA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALDA 196 " --> pdb=" O THRDA 172 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ARGKA 155 " --> pdb=" O THRDA 28 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'DA' and resid 75 through 78 Processing sheet with id=AL5, first strand: chain 'DA' and resid 94 through 96 Processing sheet with id=AL6, first strand: chain 'EA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SEREA 143 " --> pdb=" O ALAEA 166 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ALAEA 166 " --> pdb=" O ASPEA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPEA 202 " --> pdb=" O ALAEA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUEA 168 " --> pdb=" O SEREA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SEREA 200 " --> pdb=" O LEUEA 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALEA 170 " --> pdb=" O THREA 198 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THREA 198 " --> pdb=" O VALEA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THREA 172 " --> pdb=" O VALEA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALEA 196 " --> pdb=" O THREA 172 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ARGXA 155 " --> pdb=" O THREA 28 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'EA' and resid 75 through 78 Processing sheet with id=AL8, first strand: chain 'EA' and resid 94 through 96 Processing sheet with id=AL9, first strand: chain 'EA' and resid 155 through 156 removed outlier: 3.735A pdb=" N ARGEA 155 " --> pdb=" O THREB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALEB 196 " --> pdb=" O THREB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THREB 172 " --> pdb=" O VALEB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THREB 198 " --> pdb=" O VALEB 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALEB 170 " --> pdb=" O THREB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SEREB 200 " --> pdb=" O LEUEB 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUEB 168 " --> pdb=" O SEREB 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPEB 202 " --> pdb=" O ALAEB 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAEB 166 " --> pdb=" O ASPEB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SEREB 143 " --> pdb=" O ALAEB 166 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'FA' and resid 75 through 78 Processing sheet with id=AM2, first strand: chain 'FA' and resid 94 through 96 Processing sheet with id=AM3, first strand: chain 'GA' and resid 75 through 78 Processing sheet with id=AM4, first strand: chain 'GA' and resid 94 through 96 Processing sheet with id=AM5, first strand: chain 'GA' and resid 155 through 156 removed outlier: 3.977A pdb=" N ARGGA 155 " --> pdb=" O THRQA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALQA 196 " --> pdb=" O THRQA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRQA 172 " --> pdb=" O VALQA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRQA 198 " --> pdb=" O VALQA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALQA 170 " --> pdb=" O THRQA 198 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERQA 200 " --> pdb=" O LEUQA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUQA 168 " --> pdb=" O SERQA 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPQA 202 " --> pdb=" O ALAQA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAQA 166 " --> pdb=" O ASPQA 202 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N SERQA 143 " --> pdb=" O ALAQA 166 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'HA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SERHA 143 " --> pdb=" O ALAHA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAHA 166 " --> pdb=" O ASPHA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPHA 202 " --> pdb=" O ALAHA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUHA 168 " --> pdb=" O SERHA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERHA 200 " --> pdb=" O LEUHA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALHA 170 " --> pdb=" O THRHA 198 " (cutoff:3.500A) removed outlier: 7.297A pdb=" N THRHA 198 " --> pdb=" O VALHA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRHA 172 " --> pdb=" O VALHA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALHA 196 " --> pdb=" O THRHA 172 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ARGBB 155 " --> pdb=" O THRHA 28 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'HA' and resid 75 through 78 Processing sheet with id=AM8, first strand: chain 'HA' and resid 94 through 96 Processing sheet with id=AM9, first strand: chain 'IA' and resid 75 through 78 Processing sheet with id=AN1, first strand: chain 'IA' and resid 94 through 96 Processing sheet with id=AN2, first strand: chain 'JA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SERJA 143 " --> pdb=" O ALAJA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAJA 166 " --> pdb=" O ASPJA 202 " (cutoff:3.500A) removed outlier: 7.366A pdb=" N ASPJA 202 " --> pdb=" O ALAJA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUJA 168 " --> pdb=" O SERJA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERJA 200 " --> pdb=" O LEUJA 168 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALJA 170 " --> pdb=" O THRJA 198 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THRJA 198 " --> pdb=" O VALJA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRJA 172 " --> pdb=" O VALJA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALJA 196 " --> pdb=" O THRJA 172 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ARGSA 155 " --> pdb=" O THRJA 28 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'JA' and resid 75 through 78 Processing sheet with id=AN4, first strand: chain 'JA' and resid 94 through 96 Processing sheet with id=AN5, first strand: chain 'JA' and resid 155 through 156 removed outlier: 3.908A pdb=" N ARGJA 155 " --> pdb=" O THRZA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALZA 196 " --> pdb=" O THRZA 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRZA 172 " --> pdb=" O VALZA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRZA 198 " --> pdb=" O VALZA 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALZA 170 " --> pdb=" O THRZA 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERZA 200 " --> pdb=" O LEUZA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUZA 168 " --> pdb=" O SERZA 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPZA 202 " --> pdb=" O ALAZA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAZA 166 " --> pdb=" O ASPZA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERZA 143 " --> pdb=" O ALAZA 166 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'KA' and resid 75 through 78 Processing sheet with id=AN7, first strand: chain 'KA' and resid 94 through 96 Processing sheet with id=AN8, first strand: chain 'LA' and resid 75 through 78 Processing sheet with id=AN9, first strand: chain 'LA' and resid 94 through 96 Processing sheet with id=AO1, first strand: chain 'LA' and resid 155 through 156 removed outlier: 3.688A pdb=" N ARGLA 155 " --> pdb=" O THRAB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALAB 196 " --> pdb=" O THRAB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRAB 172 " --> pdb=" O VALAB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRAB 198 " --> pdb=" O VALAB 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALAB 170 " --> pdb=" O THRAB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERAB 200 " --> pdb=" O LEUAB 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUAB 168 " --> pdb=" O SERAB 200 " (cutoff:3.500A) removed outlier: 7.368A pdb=" N ASPAB 202 " --> pdb=" O ALAAB 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAAB 166 " --> pdb=" O ASPAB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERAB 143 " --> pdb=" O ALAAB 166 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'MA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SERMA 143 " --> pdb=" O ALAMA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAMA 166 " --> pdb=" O ASPMA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPMA 202 " --> pdb=" O ALAMA 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUMA 168 " --> pdb=" O SERMA 200 " (cutoff:3.500A) removed outlier: 6.981A pdb=" N SERMA 200 " --> pdb=" O LEUMA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALMA 170 " --> pdb=" O THRMA 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRMA 198 " --> pdb=" O VALMA 170 " (cutoff:3.500A) removed outlier: 5.287A pdb=" N THRMA 172 " --> pdb=" O VALMA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALMA 196 " --> pdb=" O THRMA 172 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARGRA 155 " --> pdb=" O THRMA 28 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'MA' and resid 75 through 78 Processing sheet with id=AO4, first strand: chain 'MA' and resid 94 through 96 Processing sheet with id=AO5, first strand: chain 'NA' and resid 75 through 78 Processing sheet with id=AO6, first strand: chain 'NA' and resid 94 through 96 Processing sheet with id=AO7, first strand: chain 'OA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SEROA 143 " --> pdb=" O ALAOA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAOA 166 " --> pdb=" O ASPOA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPOA 202 " --> pdb=" O ALAOA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUOA 168 " --> pdb=" O SEROA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SEROA 200 " --> pdb=" O LEUOA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALOA 170 " --> pdb=" O THROA 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THROA 198 " --> pdb=" O VALOA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THROA 172 " --> pdb=" O VALOA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALOA 196 " --> pdb=" O THROA 172 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARGCB 155 " --> pdb=" O THROA 28 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'OA' and resid 75 through 78 Processing sheet with id=AO9, first strand: chain 'OA' and resid 94 through 96 Processing sheet with id=AP1, first strand: chain 'OA' and resid 155 through 156 removed outlier: 3.819A pdb=" N ARGOA 155 " --> pdb=" O THRPA 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALPA 196 " --> pdb=" O THRPA 172 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THRPA 172 " --> pdb=" O VALPA 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRPA 198 " --> pdb=" O VALPA 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALPA 170 " --> pdb=" O THRPA 198 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N SERPA 200 " --> pdb=" O LEUPA 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUPA 168 " --> pdb=" O SERPA 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPPA 202 " --> pdb=" O ALAPA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALAPA 166 " --> pdb=" O ASPPA 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERPA 143 " --> pdb=" O ALAPA 166 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'PA' and resid 75 through 78 Processing sheet with id=AP3, first strand: chain 'PA' and resid 94 through 96 Processing sheet with id=AP4, first strand: chain 'PA' and resid 155 through 156 removed outlier: 3.844A pdb=" N ARGPA 155 " --> pdb=" O THRCB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALCB 196 " --> pdb=" O THRCB 172 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRCB 172 " --> pdb=" O VALCB 196 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRCB 198 " --> pdb=" O VALCB 170 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALCB 170 " --> pdb=" O THRCB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERCB 200 " --> pdb=" O LEUCB 168 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUCB 168 " --> pdb=" O SERCB 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPCB 202 " --> pdb=" O ALACB 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALACB 166 " --> pdb=" O ASPCB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERCB 143 " --> pdb=" O ALACB 166 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'QA' and resid 75 through 78 Processing sheet with id=AP6, first strand: chain 'QA' and resid 94 through 96 Processing sheet with id=AP7, first strand: chain 'RA' and resid 75 through 78 Processing sheet with id=AP8, first strand: chain 'RA' and resid 94 through 96 Processing sheet with id=AP9, first strand: chain 'SA' and resid 104 through 105 removed outlier: 3.848A pdb=" N SERSA 143 " --> pdb=" O ALASA 166 " (cutoff:3.500A) removed outlier: 6.956A pdb=" N ALASA 166 " --> pdb=" O ASPSA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPSA 202 " --> pdb=" O ALASA 166 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N LEUSA 168 " --> pdb=" O SERSA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERSA 200 " --> pdb=" O LEUSA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALSA 170 " --> pdb=" O THRSA 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRSA 198 " --> pdb=" O VALSA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRSA 172 " --> pdb=" O VALSA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALSA 196 " --> pdb=" O THRSA 172 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARGZA 155 " --> pdb=" O THRSA 28 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'SA' and resid 75 through 78 Processing sheet with id=AQ2, first strand: chain 'SA' and resid 94 through 96 Processing sheet with id=AQ3, first strand: chain 'TA' and resid 75 through 78 Processing sheet with id=AQ4, first strand: chain 'TA' and resid 94 through 96 Processing sheet with id=AQ5, first strand: chain 'UA' and resid 75 through 78 Processing sheet with id=AQ6, first strand: chain 'UA' and resid 94 through 96 Processing sheet with id=AQ7, first strand: chain 'UA' and resid 155 through 156 removed outlier: 3.784A pdb=" N ARGUA 155 " --> pdb=" O THRHB 28 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALHB 196 " --> pdb=" O THRHB 172 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N THRHB 172 " --> pdb=" O VALHB 196 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N THRHB 198 " --> pdb=" O VALHB 170 " (cutoff:3.500A) removed outlier: 5.402A pdb=" N VALHB 170 " --> pdb=" O THRHB 198 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERHB 200 " --> pdb=" O LEUHB 168 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUHB 168 " --> pdb=" O SERHB 200 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPHB 202 " --> pdb=" O ALAHB 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAHB 166 " --> pdb=" O ASPHB 202 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N SERHB 143 " --> pdb=" O ALAHB 166 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'VA' and resid 75 through 78 Processing sheet with id=AQ9, first strand: chain 'VA' and resid 94 through 96 Processing sheet with id=AR1, first strand: chain 'WA' and resid 75 through 78 Processing sheet with id=AR2, first strand: chain 'WA' and resid 94 through 96 Processing sheet with id=AR3, first strand: chain 'XA' and resid 104 through 105 removed outlier: 3.849A pdb=" N SERXA 143 " --> pdb=" O ALAXA 166 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N ALAXA 166 " --> pdb=" O ASPXA 202 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N ASPXA 202 " --> pdb=" O ALAXA 166 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEUXA 168 " --> pdb=" O SERXA 200 " (cutoff:3.500A) removed outlier: 6.980A pdb=" N SERXA 200 " --> pdb=" O LEUXA 168 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N VALXA 170 " --> pdb=" O THRXA 198 " (cutoff:3.500A) removed outlier: 7.298A pdb=" N THRXA 198 " --> pdb=" O VALXA 170 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N THRXA 172 " --> pdb=" O VALXA 196 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N VALXA 196 " --> pdb=" O THRXA 172 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARGEB 155 " --> pdb=" O THRXA 28 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'XA' and resid 75 through 78 Processing sheet with id=AR5, first strand: chain 'XA' and resid 94 through 96 Processing sheet with id=AR6, first strand: chain 'YA' and resid 75 through 78 Processing sheet with id=AR7, first strand: chain 'YA' and resid 94 through 96 Processing sheet with id=AR8, first strand: chain 'ZA' and resid 75 through 78 Processing sheet with id=AR9, first strand: chain 'ZA' and resid 94 through 96 Processing sheet with id=AS1, first strand: chain 'AB' and resid 75 through 78 Processing sheet with id=AS2, first strand: chain 'AB' and resid 94 through 96 Processing sheet with id=AS3, first strand: chain 'BB' and resid 75 through 78 Processing sheet with id=AS4, first strand: chain 'BB' and resid 94 through 96 Processing sheet with id=AS5, first strand: chain 'CB' and resid 75 through 78 Processing sheet with id=AS6, first strand: chain 'CB' and resid 94 through 96 Processing sheet with id=AS7, first strand: chain 'DB' and resid 75 through 78 Processing sheet with id=AS8, first strand: chain 'DB' and resid 94 through 96 Processing sheet with id=AS9, first strand: chain 'EB' and resid 75 through 78 Processing sheet with id=AT1, first strand: chain 'EB' and resid 94 through 96 Processing sheet with id=AT2, first strand: chain 'FB' and resid 75 through 78 Processing sheet with id=AT3, first strand: chain 'FB' and resid 94 through 96 Processing sheet with id=AT4, first strand: chain 'GB' and resid 75 through 78 Processing sheet with id=AT5, first strand: chain 'GB' and resid 94 through 96 Processing sheet with id=AT6, first strand: chain 'HB' and resid 75 through 78 Processing sheet with id=AT7, first strand: chain 'HB' and resid 94 through 96 Processing sheet with id=AT8, first strand: chain 'IB' and resid 75 through 78 Processing sheet with id=AT9, first strand: chain 'IB' and resid 94 through 96 5340 hydrogen bonds defined for protein. 14400 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: 64.11 Time building geometry restraints manager: 32.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 31678 1.34 - 1.46: 12358 1.46 - 1.57: 52564 1.57 - 1.69: 0 1.69 - 1.80: 420 Bond restraints: 97020 Sorted by residual: bond pdb=" CB TRP H 214 " pdb=" CG TRP H 214 " ideal model delta sigma weight residual 1.498 1.460 0.038 3.10e-02 1.04e+03 1.46e+00 bond pdb=" CB TRP B 214 " pdb=" CG TRP B 214 " ideal model delta sigma weight residual 1.498 1.461 0.037 3.10e-02 1.04e+03 1.43e+00 bond pdb=" CB TRPAA 214 " pdb=" CG TRPAA 214 " ideal model delta sigma weight residual 1.498 1.461 0.037 3.10e-02 1.04e+03 1.43e+00 bond pdb=" CB TRPBA 214 " pdb=" CG TRPBA 214 " ideal model delta sigma weight residual 1.498 1.461 0.037 3.10e-02 1.04e+03 1.43e+00 bond pdb=" CB TRPTA 214 " pdb=" CG TRPTA 214 " ideal model delta sigma weight residual 1.498 1.461 0.037 3.10e-02 1.04e+03 1.42e+00 ... (remaining 97015 not shown) Histogram of bond angle deviations from ideal: 99.59 - 106.48: 2875 106.48 - 113.37: 57678 113.37 - 120.26: 32050 120.26 - 127.15: 38257 127.15 - 134.04: 960 Bond angle restraints: 131820 Sorted by residual: angle pdb=" CA LEUGA 229 " pdb=" CB LEUGA 229 " pdb=" CG LEUGA 229 " ideal model delta sigma weight residual 116.30 104.61 11.69 3.50e+00 8.16e-02 1.12e+01 angle pdb=" CA LEULA 229 " pdb=" CB LEULA 229 " pdb=" CG LEULA 229 " ideal model delta sigma weight residual 116.30 104.61 11.69 3.50e+00 8.16e-02 1.11e+01 angle pdb=" CA LEUMA 229 " pdb=" CB LEUMA 229 " pdb=" CG LEUMA 229 " ideal model delta sigma weight residual 116.30 104.62 11.68 3.50e+00 8.16e-02 1.11e+01 angle pdb=" CA LEUBA 229 " pdb=" CB LEUBA 229 " pdb=" CG LEUBA 229 " ideal model delta sigma weight residual 116.30 104.63 11.67 3.50e+00 8.16e-02 1.11e+01 angle pdb=" CA LEUYA 229 " pdb=" CB LEUYA 229 " pdb=" CG LEUYA 229 " ideal model delta sigma weight residual 116.30 104.63 11.67 3.50e+00 8.16e-02 1.11e+01 ... (remaining 131815 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.54: 56100 15.54 - 31.07: 2640 31.07 - 46.61: 480 46.61 - 62.15: 120 62.15 - 77.68: 60 Dihedral angle restraints: 59400 sinusoidal: 23220 harmonic: 36180 Sorted by residual: dihedral pdb=" CA HISBA 24 " pdb=" C HISBA 24 " pdb=" N PHEBA 25 " pdb=" CA PHEBA 25 " ideal model delta harmonic sigma weight residual 180.00 159.57 20.43 0 5.00e+00 4.00e-02 1.67e+01 dihedral pdb=" CA HISSA 24 " pdb=" C HISSA 24 " pdb=" N PHESA 25 " pdb=" CA PHESA 25 " ideal model delta harmonic sigma weight residual 180.00 159.59 20.41 0 5.00e+00 4.00e-02 1.67e+01 dihedral pdb=" CA HIS H 24 " pdb=" C HIS H 24 " pdb=" N PHE H 25 " pdb=" CA PHE H 25 " ideal model delta harmonic sigma weight residual 180.00 159.59 20.41 0 5.00e+00 4.00e-02 1.67e+01 ... (remaining 59397 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.156: 15780 0.156 - 0.313: 120 0.313 - 0.469: 0 0.469 - 0.625: 0 0.625 - 0.782: 60 Chirality restraints: 15960 Sorted by residual: chirality pdb=" CG LEU V 229 " pdb=" CB LEU V 229 " pdb=" CD1 LEU V 229 " pdb=" CD2 LEU V 229 " both_signs ideal model delta sigma weight residual False -2.59 -1.81 -0.78 2.00e-01 2.50e+01 1.53e+01 chirality pdb=" CG LEUCB 229 " pdb=" CB LEUCB 229 " pdb=" CD1 LEUCB 229 " pdb=" CD2 LEUCB 229 " both_signs ideal model delta sigma weight residual False -2.59 -1.81 -0.78 2.00e-01 2.50e+01 1.53e+01 chirality pdb=" CG LEUDB 229 " pdb=" CB LEUDB 229 " pdb=" CD1 LEUDB 229 " pdb=" CD2 LEUDB 229 " both_signs ideal model delta sigma weight residual False -2.59 -1.81 -0.78 2.00e-01 2.50e+01 1.53e+01 ... (remaining 15957 not shown) Planarity restraints: 16860 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLY M 188 " -0.012 2.00e-02 2.50e+03 2.47e-02 6.12e+00 pdb=" C GLY M 188 " 0.043 2.00e-02 2.50e+03 pdb=" O GLY M 188 " -0.016 2.00e-02 2.50e+03 pdb=" N VAL M 189 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY Y 188 " 0.012 2.00e-02 2.50e+03 2.47e-02 6.11e+00 pdb=" C GLY Y 188 " -0.043 2.00e-02 2.50e+03 pdb=" O GLY Y 188 " 0.016 2.00e-02 2.50e+03 pdb=" N VAL Y 189 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY O 188 " -0.012 2.00e-02 2.50e+03 2.47e-02 6.11e+00 pdb=" C GLY O 188 " 0.043 2.00e-02 2.50e+03 pdb=" O GLY O 188 " -0.016 2.00e-02 2.50e+03 pdb=" N VAL O 189 " -0.014 2.00e-02 2.50e+03 ... (remaining 16857 not shown) Histogram of nonbonded interaction distances: 2.37 - 2.87: 32213 2.87 - 3.38: 91027 3.38 - 3.89: 161224 3.89 - 4.39: 167755 4.39 - 4.90: 299992 Nonbonded interactions: 752211 Sorted by model distance: nonbonded pdb=" O LYSRA 52 " pdb=" NZ LYSRA 121 " model vdw 2.365 2.520 nonbonded pdb=" O LYSXA 52 " pdb=" NZ LYSXA 121 " model vdw 2.365 2.520 nonbonded pdb=" O LYS K 52 " pdb=" NZ LYS K 121 " model vdw 2.365 2.520 nonbonded pdb=" O LYSHB 52 " pdb=" NZ LYSHB 121 " model vdw 2.365 2.520 nonbonded pdb=" O LYS B 52 " pdb=" NZ LYS B 121 " model vdw 2.365 2.520 ... (remaining 752206 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 'AA' selection = chain 'AB' selection = chain 'B' selection = chain 'BA' selection = chain 'BB' selection = chain 'C' selection = chain 'CA' selection = chain 'CB' selection = chain 'D' selection = chain 'DA' selection = chain 'DB' selection = chain 'E' selection = chain 'EA' selection = chain 'EB' selection = chain 'F' selection = chain 'FA' selection = chain 'FB' selection = chain 'G' selection = chain 'GA' selection = chain 'GB' selection = chain 'H' selection = chain 'HA' selection = chain 'HB' selection = chain 'I' selection = chain 'IA' selection = chain 'IB' selection = chain 'J' selection = chain 'JA' selection = chain 'K' selection = chain 'KA' selection = chain 'L' selection = chain 'LA' selection = chain 'M' selection = chain 'MA' selection = chain 'N' selection = chain 'NA' selection = chain 'O' selection = chain 'OA' selection = chain 'P' selection = chain 'PA' selection = chain 'Q' selection = chain 'QA' selection = chain 'R' selection = chain 'RA' selection = chain 'S' selection = chain 'SA' selection = chain 'T' selection = chain 'TA' selection = chain 'UA' selection = chain 'V' selection = chain 'VA' selection = chain 'W' selection = chain 'WA' selection = chain 'X' selection = chain 'XA' selection = chain 'Y' selection = chain 'YA' selection = chain 'Z' selection = chain 'ZA' } 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 240 5.16 5 C 60600 2.51 5 N 16320 2.21 5 O 18360 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: 4.740 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: 0.110 Extract box with map and model: 18.470 Check model and map are aligned: 1.110 Convert atoms to be neutral: 0.670 Process input model: 219.760 Find NCS groups from input model: 5.470 Set up NCS constraints: 1.230 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:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 254.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5806 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.038 97020 Z= 0.407 Angle : 0.934 11.694 131820 Z= 0.527 Chirality : 0.068 0.782 15960 Planarity : 0.005 0.029 16860 Dihedral : 10.543 77.683 35880 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 4.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer Outliers : 0.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 0.17 (0.07), residues: 12480 helix: 0.78 (0.07), residues: 4200 sheet: -0.72 (0.10), residues: 1920 loop : 0.08 (0.08), residues: 6360 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4532 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 4472 time to evaluate : 8.893 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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: 60 outliers final: 2 residues processed: 4529 average time/residue: 0.8645 time to fit residues: 6562.9443 Evaluate side-chains 2122 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2120 time to evaluate : 8.831 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.6258 time to fit residues: 14.2371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1063 optimal weight: 0.5980 chunk 955 optimal weight: 9.9990 chunk 529 optimal weight: 0.9990 chunk 326 optimal weight: 0.0170 chunk 644 optimal weight: 0.9990 chunk 510 optimal weight: 6.9990 chunk 987 optimal weight: 8.9990 chunk 382 optimal weight: 0.0980 chunk 600 optimal weight: 2.9990 chunk 735 optimal weight: 8.9990 chunk 1144 optimal weight: 10.0000 overall best weight: 0.5422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 22 ASN B 224 ASN D 224 ASN E 224 ASN G 224 ASN I 161 ASN ** I 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 161 ASN K 41 GLN K 182 ASN ** L 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 150 ASN O 41 GLN O 138 GLN ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 224 ASN P 150 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 GLN T 41 GLN T 138 GLN ** T 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 224 ASN X 161 ASN ** Y 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 74 ASN BA 146 ASN BA 224 ASN CA 44 ASN ** CA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 150 ASN EA 224 ASN GA 224 ASN HA 138 GLN HA 161 ASN IA 41 GLN ** JA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 146 ASN LA 224 ASN NA 150 ASN OA 224 ASN PA 161 ASN ** SA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 224 ASN ZA 84 GLN ** CB 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 224 ASN EB 138 GLN ** GB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6453 moved from start: 0.5364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.053 97020 Z= 0.217 Angle : 0.716 12.440 131820 Z= 0.368 Chirality : 0.047 0.317 15960 Planarity : 0.005 0.065 16860 Dihedral : 4.984 64.170 13200 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.97 % Favored : 99.03 % Rotamer Outliers : 3.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.61 (0.07), residues: 12480 helix: 2.21 (0.07), residues: 4140 sheet: 0.51 (0.09), residues: 2400 loop : 0.62 (0.09), residues: 5940 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3008 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 2591 time to evaluate : 9.017 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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: 417 outliers final: 225 residues processed: 2834 average time/residue: 0.8802 time to fit residues: 4260.2161 Evaluate side-chains 2145 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 1920 time to evaluate : 8.883 Switching outliers to nearest non-outliers outliers start: 225 outliers final: 0 residues processed: 225 average time/residue: 0.6947 time to fit residues: 307.5881 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 635 optimal weight: 7.9990 chunk 355 optimal weight: 2.9990 chunk 952 optimal weight: 8.9990 chunk 779 optimal weight: 9.9990 chunk 315 optimal weight: 7.9990 chunk 1146 optimal weight: 4.9990 chunk 1238 optimal weight: 0.9990 chunk 1020 optimal weight: 5.9990 chunk 1136 optimal weight: 0.9980 chunk 390 optimal weight: 10.0000 chunk 919 optimal weight: 7.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 161 ASN B 22 ASN ** B 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 161 ASN C 24 HIS E 22 ASN E 41 GLN ** E 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 161 ASN ** G 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 161 ASN H 24 HIS ** H 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 41 GLN I 224 ASN J 161 ASN J 164 GLN J 224 ASN K 41 GLN ** L 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 44 ASN ** O 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 41 GLN P 44 ASN ** P 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 150 ASN Q 203 HIS Q 224 ASN ** T 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 56 ASN X 84 GLN ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 146 ASN BA 224 ASN ** CA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 146 ASN ** NA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 161 ASN QA 138 GLN RA 74 ASN RA 194 GLN TA 182 ASN ** UA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 194 GLN WA 22 ASN WA 182 ASN ZA 22 ASN BB 182 ASN GB 84 GLN ** GB 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IB 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 1.2236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.128 97020 Z= 0.440 Angle : 0.914 18.281 131820 Z= 0.490 Chirality : 0.053 0.295 15960 Planarity : 0.007 0.096 16860 Dihedral : 6.378 89.685 13200 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 17.70 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.03 % Favored : 97.96 % Rotamer Outliers : 5.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 0.74 (0.07), residues: 12480 helix: 1.29 (0.07), residues: 4020 sheet: -0.06 (0.08), residues: 3000 loop : 0.40 (0.08), residues: 5460 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2879 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 532 poor density : 2347 time to evaluate : 9.272 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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: 532 outliers final: 235 residues processed: 2750 average time/residue: 0.8634 time to fit residues: 4008.7218 Evaluate side-chains 1655 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 1420 time to evaluate : 8.975 Switching outliers to nearest non-outliers outliers start: 235 outliers final: 0 residues processed: 235 average time/residue: 0.6427 time to fit residues: 299.3952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1132 optimal weight: 1.9990 chunk 861 optimal weight: 7.9990 chunk 594 optimal weight: 7.9990 chunk 126 optimal weight: 7.9990 chunk 547 optimal weight: 0.9990 chunk 769 optimal weight: 0.7980 chunk 1150 optimal weight: 0.0050 chunk 1217 optimal weight: 0.0980 chunk 601 optimal weight: 6.9990 chunk 1090 optimal weight: 0.8980 chunk 328 optimal weight: 0.8980 overall best weight: 0.5394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 ASN A 194 GLN ** C 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 ASN F 74 ASN F 161 ASN G 74 ASN G 161 ASN I 74 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 161 ASN ** K 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 224 ASN O 146 ASN O 150 ASN O 224 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 224 ASN T 56 ASN ** T 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 146 ASN W 56 ASN ** W 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 161 ASN ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 84 GLN ** CA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 161 ASN ** IA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 161 ASN ** JA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 84 GLN LA 22 ASN ** LA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 194 GLN MA 224 ASN ** NA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 161 ASN RA 161 ASN TA 41 GLN VA 224 ASN ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 84 GLN ** ZA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 138 GLN AB 194 GLN ** BB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 84 GLN ** EB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EB 224 ASN ** GB 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 74 ASN ** HB 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 1.2739 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.051 97020 Z= 0.189 Angle : 0.673 12.296 131820 Z= 0.348 Chirality : 0.046 0.316 15960 Planarity : 0.005 0.061 16860 Dihedral : 5.363 89.992 13200 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 13.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer Outliers : 2.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.30 (0.07), residues: 12480 helix: 1.88 (0.08), residues: 4140 sheet: 0.09 (0.08), residues: 3000 loop : 0.70 (0.09), residues: 5340 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2003 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1791 time to evaluate : 9.059 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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: 212 outliers final: 107 residues processed: 1929 average time/residue: 0.9016 time to fit residues: 2886.6976 Evaluate side-chains 1441 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1334 time to evaluate : 9.055 Switching outliers to nearest non-outliers outliers start: 107 outliers final: 0 residues processed: 107 average time/residue: 0.6437 time to fit residues: 143.5691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1014 optimal weight: 5.9990 chunk 691 optimal weight: 0.6980 chunk 17 optimal weight: 4.9990 chunk 906 optimal weight: 5.9990 chunk 502 optimal weight: 5.9990 chunk 1039 optimal weight: 4.9990 chunk 841 optimal weight: 1.9990 chunk 1 optimal weight: 0.8980 chunk 621 optimal weight: 0.9980 chunk 1093 optimal weight: 6.9990 chunk 307 optimal weight: 2.9990 overall best weight: 1.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 161 ASN ** F 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 161 ASN G 41 GLN G 138 GLN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 138 GLN O 224 ASN ** P 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 138 GLN T 224 ASN ** W 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 161 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 224 ASN CA 194 GLN ** EA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FA 182 ASN ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 161 ASN ** HA 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** HA 41 GLN HA 161 ASN ** IA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 138 GLN ** LA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 161 ASN RA 22 ASN ** SA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** TA 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** TA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 150 ASN UA 84 GLN ** VA 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 84 GLN AB 224 ASN ** BB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GB 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8349 moved from start: 1.3785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.055 97020 Z= 0.230 Angle : 0.658 12.936 131820 Z= 0.342 Chirality : 0.046 0.261 15960 Planarity : 0.005 0.067 16860 Dihedral : 5.144 89.439 13200 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 13.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer Outliers : 2.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.53 (0.07), residues: 12480 helix: 2.02 (0.08), residues: 4140 sheet: 0.90 (0.09), residues: 2400 loop : 0.45 (0.08), residues: 5940 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1805 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1577 time to evaluate : 9.156 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 228 outliers final: 111 residues processed: 1717 average time/residue: 0.9267 time to fit residues: 2631.5342 Evaluate side-chains 1367 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 111 poor density : 1256 time to evaluate : 9.123 Switching outliers to nearest non-outliers outliers start: 111 outliers final: 0 residues processed: 111 average time/residue: 0.6561 time to fit residues: 151.2443 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 409 optimal weight: 2.9990 chunk 1096 optimal weight: 7.9990 chunk 240 optimal weight: 6.9990 chunk 715 optimal weight: 3.9990 chunk 300 optimal weight: 3.9990 chunk 1219 optimal weight: 4.9990 chunk 1012 optimal weight: 5.9990 chunk 564 optimal weight: 0.9990 chunk 101 optimal weight: 5.9990 chunk 403 optimal weight: 5.9990 chunk 640 optimal weight: 5.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 161 ASN ** C 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 182 ASN E 164 GLN ** F 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 161 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 182 ASN ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 224 ASN M 56 ASN N 44 ASN O 84 GLN ** P 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 44 ASN T 56 ASN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 182 ASN ** W 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 161 ASN ** X 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 161 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 74 ASN ** Z 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 41 GLN CA 194 GLN ** DA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 138 GLN ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 161 ASN ** HA 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 74 ASN LA 224 ASN ** MA 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 161 ASN SA 84 GLN ** SA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 56 ASN ** UA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 74 ASN ** BB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 41 GLN FB 74 ASN ** GB 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 84 GLN ** HB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8571 moved from start: 1.5640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.073 97020 Z= 0.393 Angle : 0.747 12.592 131820 Z= 0.394 Chirality : 0.049 0.512 15960 Planarity : 0.006 0.157 16860 Dihedral : 5.624 85.106 13200 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 15.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer Outliers : 2.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 0.72 (0.07), residues: 12480 helix: 1.51 (0.08), residues: 4200 sheet: 0.79 (0.09), residues: 2520 loop : -0.39 (0.08), residues: 5760 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1663 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 281 poor density : 1382 time to evaluate : 9.887 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 outliers start: 281 outliers final: 129 residues processed: 1584 average time/residue: 0.9513 time to fit residues: 2467.5415 Evaluate side-chains 1231 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 1102 time to evaluate : 9.058 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 129 outliers final: 1 residues processed: 129 average time/residue: 0.6636 time to fit residues: 174.3218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1175 optimal weight: 0.8980 chunk 137 optimal weight: 4.9990 chunk 694 optimal weight: 0.9990 chunk 890 optimal weight: 2.9990 chunk 689 optimal weight: 1.9990 chunk 1026 optimal weight: 1.9990 chunk 680 optimal weight: 3.9990 chunk 1214 optimal weight: 3.9990 chunk 760 optimal weight: 2.9990 chunk 740 optimal weight: 0.7980 chunk 560 optimal weight: 3.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 161 ASN ** B 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 161 ASN E 164 GLN F 84 GLN F 161 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 203 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 224 ASN N 44 ASN ** O 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 GLN V 74 ASN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 150 ASN ** W 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 161 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 56 ASN CA 74 ASN CA 150 ASN ** DA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 150 ASN ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 22 ASN ** IA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 161 ASN KA 224 ASN MA 224 ASN ** NA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 138 GLN VA 150 ASN XA 161 ASN ZA 22 ASN ZA 138 GLN AB 150 ASN AB 224 ASN ** CB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 182 ASN EB 161 ASN GB 194 GLN ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8527 moved from start: 1.5826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.066 97020 Z= 0.220 Angle : 0.669 14.058 131820 Z= 0.347 Chirality : 0.046 0.296 15960 Planarity : 0.005 0.060 16860 Dihedral : 5.174 87.435 13200 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 13.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer Outliers : 1.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.06 (0.07), residues: 12480 helix: 1.88 (0.08), residues: 4140 sheet: 0.92 (0.09), residues: 2520 loop : -0.22 (0.08), residues: 5820 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1458 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 1323 time to evaluate : 9.178 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 outliers start: 135 outliers final: 60 residues processed: 1399 average time/residue: 0.9811 time to fit residues: 2224.8421 Evaluate side-chains 1179 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1119 time to evaluate : 9.170 Switching outliers to nearest non-outliers outliers start: 60 outliers final: 0 residues processed: 60 average time/residue: 0.6994 time to fit residues: 90.5201 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 751 optimal weight: 0.0050 chunk 484 optimal weight: 6.9990 chunk 725 optimal weight: 9.9990 chunk 365 optimal weight: 0.9980 chunk 238 optimal weight: 3.9990 chunk 235 optimal weight: 0.9990 chunk 772 optimal weight: 3.9990 chunk 827 optimal weight: 6.9990 chunk 600 optimal weight: 0.0770 chunk 113 optimal weight: 0.9980 chunk 954 optimal weight: 0.9980 overall best weight: 0.6152 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 84 GLN A 161 ASN ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 203 HIS ** K 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 41 GLN N 41 GLN O 56 ASN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 74 ASN Y 84 GLN Z 84 GLN ** BA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 150 ASN CA 224 ASN ** DA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 74 ASN ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 22 ASN IA 84 GLN IA 161 ASN ** JA 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 41 GLN LA 224 ASN ** NA 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 74 ASN VA 224 ASN AB 150 ASN ** CB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8490 moved from start: 1.5931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.067 97020 Z= 0.189 Angle : 0.670 12.500 131820 Z= 0.344 Chirality : 0.046 0.316 15960 Planarity : 0.005 0.070 16860 Dihedral : 4.950 84.375 13200 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 13.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.46 % Favored : 98.54 % Rotamer Outliers : 0.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.26 (0.07), residues: 12480 helix: 1.98 (0.08), residues: 4140 sheet: 0.78 (0.08), residues: 2880 loop : 0.06 (0.09), residues: 5460 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1370 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 1274 time to evaluate : 9.192 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 revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 96 outliers final: 49 residues processed: 1329 average time/residue: 1.0023 time to fit residues: 2152.8918 Evaluate side-chains 1174 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 1125 time to evaluate : 9.189 Switching outliers to nearest non-outliers outliers start: 49 outliers final: 0 residues processed: 49 average time/residue: 0.6845 time to fit residues: 75.4800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1104 optimal weight: 5.9990 chunk 1163 optimal weight: 5.9990 chunk 1061 optimal weight: 3.9990 chunk 1131 optimal weight: 0.7980 chunk 681 optimal weight: 0.6980 chunk 493 optimal weight: 10.0000 chunk 888 optimal weight: 1.9990 chunk 347 optimal weight: 3.9990 chunk 1022 optimal weight: 2.9990 chunk 1070 optimal weight: 1.9990 chunk 1127 optimal weight: 0.0070 overall best weight: 1.1002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 138 GLN ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 150 ASN ** T 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 161 ASN ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 74 ASN ** CA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 150 ASN ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 22 ASN IA 161 ASN ** MA 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 56 ASN ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 74 ASN ** WA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 224 ASN ** CB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 56 ASN ** HB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 1.6112 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.060 97020 Z= 0.208 Angle : 0.678 11.712 131820 Z= 0.348 Chirality : 0.046 0.258 15960 Planarity : 0.005 0.059 16860 Dihedral : 4.897 82.619 13200 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 13.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.57 % Favored : 98.43 % Rotamer Outliers : 0.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.32 (0.07), residues: 12480 helix: 2.11 (0.08), residues: 4080 sheet: 0.79 (0.09), residues: 2880 loop : 0.06 (0.09), residues: 5520 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1264 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 1191 time to evaluate : 9.112 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 outliers start: 73 outliers final: 35 residues processed: 1239 average time/residue: 1.0019 time to fit residues: 1999.1018 Evaluate side-chains 1119 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 1084 time to evaluate : 9.031 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 35 outliers final: 1 residues processed: 35 average time/residue: 0.6503 time to fit residues: 55.4894 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 743 optimal weight: 0.7980 chunk 1196 optimal weight: 0.0050 chunk 730 optimal weight: 6.9990 chunk 567 optimal weight: 7.9990 chunk 831 optimal weight: 0.7980 chunk 1255 optimal weight: 4.9990 chunk 1155 optimal weight: 5.9990 chunk 999 optimal weight: 0.8980 chunk 103 optimal weight: 4.9990 chunk 772 optimal weight: 9.9990 chunk 612 optimal weight: 5.9990 overall best weight: 1.4996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 182 ASN ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 41 GLN KA 138 GLN LA 224 ASN ** MA 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 56 ASN ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 150 ASN CB 44 ASN ** CB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 74 ASN ** HB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8530 moved from start: 1.6326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.085 97020 Z= 0.231 Angle : 0.695 12.958 131820 Z= 0.358 Chirality : 0.047 0.252 15960 Planarity : 0.005 0.078 16860 Dihedral : 4.928 83.410 13200 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 14.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer Outliers : 0.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % 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: 1.19 (0.07), residues: 12480 helix: 1.97 (0.08), residues: 4140 sheet: 0.73 (0.09), residues: 2880 loop : -0.02 (0.09), residues: 5460 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24960 Ramachandran restraints generated. 12480 Oldfield, 0 Emsley, 12480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1190 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 1147 time to evaluate : 9.160 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 outliers start: 43 outliers final: 20 residues processed: 1165 average time/residue: 1.0175 time to fit residues: 1907.2270 Evaluate side-chains 1088 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 1068 time to evaluate : 9.056 Switching outliers to nearest non-outliers outliers start: 20 outliers final: 0 residues processed: 20 average time/residue: 0.6588 time to fit residues: 37.0071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 793 optimal weight: 10.0000 chunk 1064 optimal weight: 0.0040 chunk 306 optimal weight: 7.9990 chunk 921 optimal weight: 0.9980 chunk 147 optimal weight: 8.9990 chunk 277 optimal weight: 0.9980 chunk 1001 optimal weight: 6.9990 chunk 418 optimal weight: 2.9990 chunk 1028 optimal weight: 2.9990 chunk 126 optimal weight: 8.9990 chunk 184 optimal weight: 6.9990 overall best weight: 1.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 74 ASN ** G 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 146 ASN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 161 ASN MA 84 GLN MA 150 ASN MA 224 ASN ** NA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 150 ASN CB 44 ASN ** HB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3521 r_free = 0.3521 target = 0.084053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3210 r_free = 0.3210 target = 0.068567 restraints weight = 302993.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3246 r_free = 0.3246 target = 0.070235 restraints weight = 203506.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3270 r_free = 0.3270 target = 0.071371 restraints weight = 155489.543| |-----------------------------------------------------------------------------| r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8520 moved from start: 1.6538 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.075 97020 Z= 0.238 Angle : 0.699 13.199 131820 Z= 0.361 Chirality : 0.047 0.241 15960 Planarity : 0.006 0.089 16860 Dihedral : 4.961 84.165 13200 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 14.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer Outliers : 0.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 1.15 (0.07), residues: 12480 helix: 1.94 (0.08), residues: 4140 sheet: 0.69 (0.09), residues: 2880 loop : -0.05 (0.09), residues: 5460 =============================================================================== Job complete usr+sys time: 38166.52 seconds wall clock time: 661 minutes 24.97 seconds (39684.97 seconds total)