Starting phenix.real_space_refine on Tue Mar 19 21:18:32 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/03_2024/7q5r_13845.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/03_2024/7q5r_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_13845/03_2024/7q5r_13845.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/03_2024/7q5r_13845.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/03_2024/7q5r_13845.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q5r_13845/03_2024/7q5r_13845.pdb" } resolution = 3.84 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.150 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 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. 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: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: 38.19, per 1000 atoms: 0.40 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: 30.25 Conformation dependent library (CDL) restraints added in 13.8 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: 8.35 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: 55.92 Time building geometry restraints manager: 33.11 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 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: 3.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 15.550 Check model and map are aligned: 1.080 Set scattering table: 0.680 Process input model: 218.030 Find NCS groups from input model: 5.360 Set up NCS constraints: 1.330 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.640 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 248.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5825 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 % Allowed : 1.71 % Favored : 97.71 % 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP E 191 HIS 0.003 0.001 HIS C 24 PHE 0.015 0.002 PHELA 156 TYR 0.013 0.006 TYRUA 51 ARG 0.036 0.006 ARGHA 83 *********************** 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 : 8.485 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 REVERT: A 67 CYS cc_start: 0.4598 (m) cc_final: 0.4246 (m) REVERT: A 74 ASN cc_start: 0.6812 (t0) cc_final: 0.6454 (t0) REVERT: A 122 GLU cc_start: 0.8917 (tt0) cc_final: 0.8138 (tp30) REVERT: A 134 PRO cc_start: 0.8280 (Cg_exo) cc_final: 0.8036 (Cg_endo) REVERT: A 217 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6239 (pt0) REVERT: B 74 ASN cc_start: 0.5330 (t0) cc_final: 0.5051 (t0) REVERT: B 96 THR cc_start: 0.6072 (p) cc_final: 0.4996 (p) REVERT: B 122 GLU cc_start: 0.8549 (tt0) cc_final: 0.8085 (tm-30) REVERT: B 132 LEU cc_start: 0.7133 (mt) cc_final: 0.6283 (mt) REVERT: B 161 ASN cc_start: 0.7541 (t0) cc_final: 0.6998 (p0) REVERT: B 167 ILE cc_start: 0.5084 (tt) cc_final: 0.4853 (tt) REVERT: C 85 PHE cc_start: 0.6554 (m-80) cc_final: 0.5740 (m-80) REVERT: C 94 VAL cc_start: 0.8462 (t) cc_final: 0.8061 (m) REVERT: C 114 GLU cc_start: 0.6717 (tt0) cc_final: 0.6427 (tt0) REVERT: C 161 ASN cc_start: 0.8014 (t0) cc_final: 0.7316 (p0) REVERT: D 85 PHE cc_start: 0.7173 (m-80) cc_final: 0.6965 (m-80) REVERT: D 153 VAL cc_start: 0.7013 (t) cc_final: 0.5932 (t) REVERT: E 74 ASN cc_start: 0.6843 (t0) cc_final: 0.6074 (t0) REVERT: E 87 THR cc_start: 0.6828 (p) cc_final: 0.6542 (t) REVERT: E 92 VAL cc_start: 0.5487 (t) cc_final: 0.5169 (p) REVERT: E 134 PRO cc_start: 0.8911 (Cg_exo) cc_final: 0.8670 (Cg_endo) REVERT: E 141 THR cc_start: 0.5069 (p) cc_final: 0.4405 (p) REVERT: E 170 VAL cc_start: 0.4185 (t) cc_final: 0.3319 (m) REVERT: E 178 VAL cc_start: 0.6581 (m) cc_final: 0.6328 (p) REVERT: E 202 ASP cc_start: 0.7134 (t0) cc_final: 0.6167 (p0) REVERT: F 74 ASN cc_start: 0.7070 (t0) cc_final: 0.6452 (t0) REVERT: F 101 ILE cc_start: 0.7083 (tt) cc_final: 0.6820 (tp) REVERT: F 122 GLU cc_start: 0.8921 (tt0) cc_final: 0.8111 (tp30) REVERT: F 134 PRO cc_start: 0.8435 (Cg_exo) cc_final: 0.8176 (Cg_endo) REVERT: F 202 ASP cc_start: 0.6292 (t0) cc_final: 0.5546 (p0) REVERT: F 217 GLU cc_start: 0.6840 (mm-30) cc_final: 0.6247 (pt0) REVERT: G 73 VAL cc_start: 0.5495 (t) cc_final: 0.4628 (p) REVERT: G 96 THR cc_start: 0.5399 (p) cc_final: 0.4433 (p) REVERT: G 122 GLU cc_start: 0.8650 (tt0) cc_final: 0.8145 (tm-30) REVERT: G 132 LEU cc_start: 0.6367 (mt) cc_final: 0.6008 (mt) REVERT: G 161 ASN cc_start: 0.6984 (t0) cc_final: 0.6741 (p0) REVERT: G 167 ILE cc_start: 0.3816 (tt) cc_final: 0.3598 (tt) REVERT: G 202 ASP cc_start: 0.7492 (t0) cc_final: 0.5505 (p0) REVERT: H 85 PHE cc_start: 0.6608 (m-80) cc_final: 0.5727 (m-80) REVERT: H 94 VAL cc_start: 0.8092 (t) cc_final: 0.7741 (m) REVERT: H 161 ASN cc_start: 0.7784 (t0) cc_final: 0.7165 (p0) REVERT: I 85 PHE cc_start: 0.6615 (m-80) cc_final: 0.6158 (m-80) REVERT: I 122 GLU cc_start: 0.7671 (tt0) cc_final: 0.7352 (tm-30) REVERT: I 153 VAL cc_start: 0.7005 (t) cc_final: 0.5909 (t) REVERT: I 178 VAL cc_start: 0.7347 (m) cc_final: 0.7035 (p) REVERT: I 214 TRP cc_start: 0.6930 (t60) cc_final: 0.6501 (t60) REVERT: J 74 ASN cc_start: 0.6025 (t0) cc_final: 0.5431 (t0) REVERT: J 89 ASP cc_start: 0.7169 (m-30) cc_final: 0.6751 (m-30) REVERT: J 167 ILE cc_start: 0.3800 (tt) cc_final: 0.3525 (tt) REVERT: J 170 VAL cc_start: 0.3950 (t) cc_final: 0.3707 (m) REVERT: J 202 ASP cc_start: 0.6696 (t0) cc_final: 0.5879 (p0) REVERT: K 182 ASN cc_start: 0.5971 (m-40) cc_final: 0.5235 (t0) REVERT: K 216 ARG cc_start: 0.7200 (ttm-80) cc_final: 0.6925 (tpp80) REVERT: L 36 LEU cc_start: 0.6972 (tt) cc_final: 0.6715 (tt) REVERT: L 102 THR cc_start: 0.8667 (p) cc_final: 0.8209 (t) REVERT: L 132 LEU cc_start: 0.5526 (mt) cc_final: 0.4691 (mt) REVERT: L 210 VAL cc_start: 0.7182 (t) cc_final: 0.6620 (m) REVERT: L 221 VAL cc_start: 0.5157 (t) cc_final: 0.4826 (p) REVERT: M 36 LEU cc_start: 0.7668 (tt) cc_final: 0.6302 (mp) REVERT: M 40 ARG cc_start: 0.5591 (ttp-170) cc_final: 0.5306 (ttt180) REVERT: M 84 GLN cc_start: 0.8796 (tt0) cc_final: 0.8550 (tm-30) REVERT: M 108 VAL cc_start: 0.4768 (t) cc_final: 0.4378 (p) REVERT: M 109 GLU cc_start: 0.4981 (pm20) cc_final: 0.4698 (pm20) REVERT: M 116 ILE cc_start: 0.7936 (mt) cc_final: 0.7665 (mm) REVERT: M 221 VAL cc_start: 0.6616 (t) cc_final: 0.6278 (p) REVERT: N 35 LYS cc_start: 0.8759 (mttt) cc_final: 0.8029 (tptt) REVERT: N 53 LEU cc_start: 0.5775 (mt) cc_final: 0.5543 (mp) REVERT: N 84 GLN cc_start: 0.9183 (tt0) cc_final: 0.8554 (tm-30) REVERT: N 117 SER cc_start: 0.7997 (OUTLIER) cc_final: 0.7724 (t) REVERT: N 132 LEU cc_start: 0.5595 (mt) cc_final: 0.5361 (mp) REVERT: N 210 VAL cc_start: 0.8075 (t) cc_final: 0.7502 (t) REVERT: O 223 GLU cc_start: 0.6417 (mt-10) cc_final: 0.5867 (mt-10) REVERT: O 227 GLU cc_start: 0.7371 (mt-10) cc_final: 0.6974 (mm-30) REVERT: P 132 LEU cc_start: 0.5021 (mt) cc_final: 0.4641 (mt) REVERT: P 216 ARG cc_start: 0.7292 (ttm-80) cc_final: 0.7028 (tpp80) REVERT: Q 102 THR cc_start: 0.8462 (p) cc_final: 0.8042 (t) REVERT: Q 132 LEU cc_start: 0.5144 (mt) cc_final: 0.4479 (mt) REVERT: R 36 LEU cc_start: 0.7887 (tt) cc_final: 0.6309 (mp) REVERT: R 84 GLN cc_start: 0.8931 (tt0) cc_final: 0.8646 (tm-30) REVERT: R 116 ILE cc_start: 0.8273 (mt) cc_final: 0.7986 (mm) REVERT: S 35 LYS cc_start: 0.8548 (mttt) cc_final: 0.7793 (tptt) REVERT: S 84 GLN cc_start: 0.9205 (tt0) cc_final: 0.8511 (tm-30) REVERT: S 117 SER cc_start: 0.8286 (OUTLIER) cc_final: 0.8062 (t) REVERT: S 142 ILE cc_start: 0.7749 (tt) cc_final: 0.7343 (pt) REVERT: S 210 VAL cc_start: 0.8075 (t) cc_final: 0.7254 (t) REVERT: T 223 GLU cc_start: 0.6468 (mt-10) cc_final: 0.5895 (mt-10) REVERT: T 227 GLU cc_start: 0.7189 (mt-10) cc_final: 0.6650 (mm-30) REVERT: V 37 LEU cc_start: 0.8715 (mt) cc_final: 0.8458 (mt) REVERT: V 56 ASN cc_start: 0.7825 (t0) cc_final: 0.7527 (t0) REVERT: V 60 ILE cc_start: 0.7712 (mt) cc_final: 0.7503 (mt) REVERT: W 33 VAL cc_start: 0.7956 (m) cc_final: 0.7707 (t) REVERT: W 74 ASN cc_start: 0.5943 (t0) cc_final: 0.5341 (t0) REVERT: W 153 VAL cc_start: 0.6132 (t) cc_final: 0.5320 (t) REVERT: X 74 ASN cc_start: 0.5572 (t0) cc_final: 0.5166 (t0) REVERT: X 89 ASP cc_start: 0.7131 (m-30) cc_final: 0.6297 (m-30) REVERT: X 129 ASP cc_start: 0.7908 (m-30) cc_final: 0.7437 (m-30) REVERT: X 134 PRO cc_start: 0.9135 (Cg_exo) cc_final: 0.8930 (Cg_endo) REVERT: X 150 ASN cc_start: 0.8731 (t0) cc_final: 0.8141 (t0) REVERT: Y 31 LEU cc_start: 0.6996 (mt) cc_final: 0.6715 (mm) REVERT: Y 74 ASN cc_start: 0.7208 (t0) cc_final: 0.6370 (t0) REVERT: Y 217 GLU cc_start: 0.7417 (mm-30) cc_final: 0.7025 (pt0) REVERT: Y 224 ASN cc_start: 0.8661 (m-40) cc_final: 0.8254 (m-40) REVERT: Z 30 GLU cc_start: 0.6366 (mt-10) cc_final: 0.5897 (mm-30) REVERT: Z 37 LEU cc_start: 0.8644 (mt) cc_final: 0.8383 (mt) REVERT: Z 58 PHE cc_start: 0.7252 (m-80) cc_final: 0.6813 (m-80) REVERT: Z 96 THR cc_start: 0.8312 (p) cc_final: 0.7596 (p) REVERT: Z 193 ASP cc_start: 0.7686 (m-30) cc_final: 0.6947 (p0) REVERT: AA 132 LEU cc_start: 0.6971 (mt) cc_final: 0.6162 (mt) REVERT: AA 193 ASP cc_start: 0.4162 (m-30) cc_final: 0.3469 (p0) REVERT: AA 202 ASP cc_start: 0.6517 (t0) cc_final: 0.5785 (t0) REVERT: BA 32 SER cc_start: 0.7236 (t) cc_final: 0.5752 (t) REVERT: BA 35 LYS cc_start: 0.8438 (mttt) cc_final: 0.7508 (tptt) REVERT: BA 74 ASN cc_start: 0.6521 (t0) cc_final: 0.6236 (t0) REVERT: CA 44 ASN cc_start: 0.4794 (m-40) cc_final: 0.4156 (m110) REVERT: CA 157 THR cc_start: 0.6190 (p) cc_final: 0.5476 (p) REVERT: CA 192 ASP cc_start: 0.6792 (t0) cc_final: 0.6161 (t0) REVERT: CA 207 ASP cc_start: 0.6663 (p0) cc_final: 0.6347 (p0) REVERT: DA 132 LEU cc_start: 0.5602 (mt) cc_final: 0.4652 (mt) REVERT: EA 91 SER cc_start: 0.6134 (m) cc_final: 0.5793 (t) REVERT: EA 102 THR cc_start: 0.7489 (p) cc_final: 0.7139 (p) REVERT: EA 198 THR cc_start: 0.8044 (m) cc_final: 0.7611 (p) REVERT: EA 202 ASP cc_start: 0.6937 (t0) cc_final: 0.6629 (t70) REVERT: FA 56 ASN cc_start: 0.7794 (t0) cc_final: 0.7572 (t0) REVERT: FA 60 ILE cc_start: 0.7239 (mt) cc_final: 0.6938 (mt) REVERT: FA 67 CYS cc_start: 0.6196 (m) cc_final: 0.5867 (m) REVERT: GA 33 VAL cc_start: 0.7719 (m) cc_final: 0.7475 (t) REVERT: GA 74 ASN cc_start: 0.6114 (t0) cc_final: 0.5597 (t0) REVERT: GA 217 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6248 (tt0) REVERT: HA 27 VAL cc_start: 0.3999 (t) cc_final: 0.2720 (t) REVERT: HA 89 ASP cc_start: 0.6708 (m-30) cc_final: 0.6108 (m-30) REVERT: HA 134 PRO cc_start: 0.9169 (Cg_exo) cc_final: 0.8947 (Cg_endo) REVERT: HA 202 ASP cc_start: 0.6747 (t0) cc_final: 0.6376 (p0) REVERT: IA 22 ASN cc_start: 0.4849 (m-40) cc_final: 0.4350 (t0) REVERT: IA 53 LEU cc_start: 0.6973 (mt) cc_final: 0.4343 (mt) REVERT: IA 74 ASN cc_start: 0.6519 (t0) cc_final: 0.6304 (t0) REVERT: IA 121 LYS cc_start: 0.6413 (mttt) cc_final: 0.6201 (ptpt) REVERT: IA 217 GLU cc_start: 0.7424 (mm-30) cc_final: 0.6984 (mm-30) REVERT: IA 224 ASN cc_start: 0.8832 (m-40) cc_final: 0.8466 (m-40) REVERT: JA 30 GLU cc_start: 0.6046 (mt-10) cc_final: 0.5602 (mm-30) REVERT: JA 58 PHE cc_start: 0.6886 (m-80) cc_final: 0.6174 (m-80) REVERT: JA 74 ASN cc_start: 0.7652 (t0) cc_final: 0.6922 (m-40) REVERT: JA 96 THR cc_start: 0.8539 (p) cc_final: 0.7841 (p) REVERT: JA 193 ASP cc_start: 0.7835 (m-30) cc_final: 0.7136 (p0) REVERT: KA 40 ARG cc_start: 0.5656 (ttp-170) cc_final: 0.5411 (ttp80) REVERT: KA 43 LEU cc_start: 0.8230 (mt) cc_final: 0.7892 (mt) REVERT: KA 116 ILE cc_start: 0.7589 (mt) cc_final: 0.7296 (mm) REVERT: KA 132 LEU cc_start: 0.6800 (mt) cc_final: 0.6026 (mt) REVERT: KA 193 ASP cc_start: 0.2488 (m-30) cc_final: 0.2164 (p0) REVERT: KA 224 ASN cc_start: 0.7010 (m-40) cc_final: 0.6713 (t0) REVERT: LA 35 LYS cc_start: 0.8392 (mttt) cc_final: 0.7557 (tptt) REVERT: LA 38 LYS cc_start: 0.7942 (mttt) cc_final: 0.7687 (tttt) REVERT: MA 116 ILE cc_start: 0.6200 (mt) cc_final: 0.5303 (mm) REVERT: MA 117 SER cc_start: 0.7882 (OUTLIER) cc_final: 0.7073 (p) REVERT: MA 157 THR cc_start: 0.6408 (p) cc_final: 0.6042 (p) REVERT: MA 192 ASP cc_start: 0.7067 (t0) cc_final: 0.6748 (t0) REVERT: NA 89 ASP cc_start: 0.6682 (m-30) cc_final: 0.6283 (m-30) REVERT: NA 113 LEU cc_start: 0.3429 (mt) cc_final: 0.3155 (mt) REVERT: NA 132 LEU cc_start: 0.5683 (mt) cc_final: 0.4736 (mt) REVERT: NA 145 SER cc_start: 0.5797 (t) cc_final: 0.5270 (t) REVERT: NA 172 THR cc_start: 0.6688 (t) cc_final: 0.6370 (t) REVERT: OA 91 SER cc_start: 0.6613 (m) cc_final: 0.6260 (t) REVERT: OA 102 THR cc_start: 0.7960 (p) cc_final: 0.7529 (p) REVERT: OA 167 ILE cc_start: 0.6923 (tt) cc_final: 0.6698 (mt) REVERT: OA 210 VAL cc_start: 0.8259 (t) cc_final: 0.7984 (m) REVERT: PA 143 SER cc_start: 0.5865 (m) cc_final: 0.5400 (p) REVERT: PA 202 ASP cc_start: 0.5125 (t0) cc_final: 0.4345 (t70) REVERT: QA 54 SER cc_start: 0.4562 (p) cc_final: 0.4209 (t) REVERT: QA 129 ASP cc_start: 0.6949 (m-30) cc_final: 0.5898 (m-30) REVERT: QA 137 TYR cc_start: 0.5689 (p90) cc_final: 0.5487 (p90) REVERT: QA 202 ASP cc_start: 0.5817 (t0) cc_final: 0.5374 (p0) REVERT: QA 217 GLU cc_start: 0.7486 (mm-30) cc_final: 0.6552 (mt-10) REVERT: QA 224 ASN cc_start: 0.6407 (m-40) cc_final: 0.5877 (m-40) REVERT: RA 38 LYS cc_start: 0.8159 (mttt) cc_final: 0.7364 (pttm) REVERT: RA 97 PRO cc_start: 0.5750 (Cg_exo) cc_final: 0.4959 (Cg_endo) REVERT: RA 105 VAL cc_start: 0.7376 (t) cc_final: 0.7167 (m) REVERT: RA 115 THR cc_start: 0.8303 (m) cc_final: 0.8066 (p) REVERT: RA 193 ASP cc_start: 0.6241 (m-30) cc_final: 0.5388 (p0) REVERT: SA 34 SER cc_start: 0.8460 (m) cc_final: 0.8133 (p) REVERT: SA 59 LEU cc_start: 0.7826 (mt) cc_final: 0.7590 (mt) REVERT: SA 74 ASN cc_start: 0.7311 (t0) cc_final: 0.6850 (m-40) REVERT: TA 37 LEU cc_start: 0.8666 (mt) cc_final: 0.8311 (mt) REVERT: TA 56 ASN cc_start: 0.6794 (t0) cc_final: 0.5949 (t0) REVERT: TA 60 ILE cc_start: 0.6768 (mt) cc_final: 0.6411 (mt) REVERT: TA 85 PHE cc_start: 0.4117 (m-80) cc_final: 0.3912 (m-80) REVERT: TA 172 THR cc_start: 0.5599 (t) cc_final: 0.5377 (t) REVERT: TA 198 THR cc_start: 0.5096 (m) cc_final: 0.4653 (p) REVERT: TA 223 GLU cc_start: 0.5706 (mt-10) cc_final: 0.5142 (mm-30) REVERT: UA 38 LYS cc_start: 0.8652 (mttt) cc_final: 0.7978 (pttt) REVERT: UA 115 THR cc_start: 0.8487 (m) cc_final: 0.8165 (p) REVERT: UA 227 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7592 (mt-10) REVERT: VA 33 VAL cc_start: 0.6213 (m) cc_final: 0.5743 (t) REVERT: VA 137 TYR cc_start: 0.7428 (p90) cc_final: 0.7160 (p90) REVERT: WA 37 LEU cc_start: 0.8714 (mt) cc_final: 0.8356 (mt) REVERT: WA 89 ASP cc_start: 0.6722 (m-30) cc_final: 0.6423 (m-30) REVERT: WA 132 LEU cc_start: 0.5218 (mt) cc_final: 0.3353 (mp) REVERT: WA 147 MET cc_start: 0.7160 (mtm) cc_final: 0.6713 (mtp) REVERT: XA 176 VAL cc_start: 0.6140 (t) cc_final: 0.5755 (t) REVERT: XA 192 ASP cc_start: 0.5627 (t0) cc_final: 0.5242 (p0) REVERT: XA 193 ASP cc_start: 0.5744 (m-30) cc_final: 0.5518 (p0) REVERT: YA 97 PRO cc_start: 0.4671 (Cg_exo) cc_final: 0.3811 (Cg_endo) REVERT: YA 115 THR cc_start: 0.8381 (m) cc_final: 0.7640 (m) REVERT: YA 144 ILE cc_start: 0.6241 (tt) cc_final: 0.5997 (tt) REVERT: YA 160 ILE cc_start: 0.4791 (mt) cc_final: 0.4164 (tp) REVERT: YA 220 LYS cc_start: 0.8115 (tttt) cc_final: 0.7907 (ttpp) REVERT: YA 224 ASN cc_start: 0.7974 (m-40) cc_final: 0.6831 (p0) REVERT: ZA 38 LYS cc_start: 0.8604 (mttt) cc_final: 0.8274 (pttt) REVERT: ZA 97 PRO cc_start: 0.7213 (Cg_exo) cc_final: 0.6856 (Cg_endo) REVERT: ZA 115 THR cc_start: 0.8198 (m) cc_final: 0.7904 (p) REVERT: ZA 123 LEU cc_start: 0.7354 (mt) cc_final: 0.6924 (pp) REVERT: ZA 182 ASN cc_start: 0.6829 (m-40) cc_final: 0.6510 (t0) REVERT: AB 33 VAL cc_start: 0.6029 (m) cc_final: 0.5707 (t) REVERT: AB 37 LEU cc_start: 0.8209 (mt) cc_final: 0.7881 (mt) REVERT: CB 176 VAL cc_start: 0.5571 (t) cc_final: 0.5202 (t) REVERT: DB 115 THR cc_start: 0.8474 (m) cc_final: 0.7772 (m) REVERT: DB 144 ILE cc_start: 0.6300 (tt) cc_final: 0.6051 (tt) REVERT: DB 160 ILE cc_start: 0.4790 (mt) cc_final: 0.4167 (tp) REVERT: DB 195 ILE cc_start: 0.5511 (pt) cc_final: 0.5221 (pt) REVERT: DB 220 LYS cc_start: 0.7993 (tttt) cc_final: 0.7762 (ttpp) REVERT: DB 224 ASN cc_start: 0.8126 (m-40) cc_final: 0.6947 (p0) REVERT: EB 143 SER cc_start: 0.6041 (m) cc_final: 0.4008 (m) REVERT: EB 202 ASP cc_start: 0.5093 (t0) cc_final: 0.4772 (t70) REVERT: FB 202 ASP cc_start: 0.5286 (t0) cc_final: 0.4957 (p0) REVERT: GB 38 LYS cc_start: 0.7858 (mttt) cc_final: 0.7102 (pttm) REVERT: GB 53 LEU cc_start: 0.7167 (mt) cc_final: 0.6571 (mt) REVERT: GB 97 PRO cc_start: 0.5894 (Cg_exo) cc_final: 0.4900 (Cg_endo) REVERT: GB 115 THR cc_start: 0.7800 (m) cc_final: 0.7289 (p) REVERT: GB 193 ASP cc_start: 0.4399 (m-30) cc_final: 0.4083 (p0) REVERT: HB 34 SER cc_start: 0.8608 (m) cc_final: 0.8150 (p) REVERT: HB 74 ASN cc_start: 0.7363 (t0) cc_final: 0.6868 (m-40) REVERT: HB 94 VAL cc_start: 0.6161 (t) cc_final: 0.5595 (t) REVERT: HB 155 ARG cc_start: 0.6927 (ttm110) cc_final: 0.6707 (ttt-90) REVERT: IB 56 ASN cc_start: 0.7166 (t0) cc_final: 0.6713 (t0) REVERT: IB 60 ILE cc_start: 0.7348 (mt) cc_final: 0.7081 (mt) REVERT: IB 198 THR cc_start: 0.5096 (m) cc_final: 0.4624 (p) outliers start: 60 outliers final: 2 residues processed: 4529 average time/residue: 0.9029 time to fit residues: 6878.1866 Evaluate side-chains 2209 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 2204 time to evaluate : 8.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 117 SER Chi-restraints excluded: chain N residue 117 SER Chi-restraints excluded: chain O residue 117 SER Chi-restraints excluded: chain S residue 117 SER Chi-restraints excluded: chain MA residue 117 SER 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: 0.7980 chunk 644 optimal weight: 0.9990 chunk 510 optimal weight: 6.9990 chunk 987 optimal weight: 8.9990 chunk 382 optimal weight: 0.9990 chunk 600 optimal weight: 2.9990 chunk 735 optimal weight: 8.9990 chunk 1144 optimal weight: 10.0000 overall best weight: 0.8786 ------------------------------------------------------------------------------- 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 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 224 ASN E 224 ASN G 22 ASN G 224 ASN ** I 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 161 ASN ** I 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 161 ASN K 41 GLN ** L 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 150 ASN O 41 GLN ** O 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 224 ASN 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 146 ASN BA 224 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 LA 146 ASN LA 224 ASN NA 150 ASN OA 224 ASN PA 161 ASN QA 224 ASN XA 224 ASN ZA 84 GLN CB 194 GLN CB 224 ASN EB 138 GLN EB 164 GLN GB 84 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6611 moved from start: 0.5465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 97020 Z= 0.233 Angle : 0.726 12.604 131820 Z= 0.373 Chirality : 0.048 0.366 15960 Planarity : 0.005 0.071 16860 Dihedral : 5.011 65.944 13205 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.97 % Favored : 99.03 % Rotamer: Outliers : 3.97 % Allowed : 15.15 % Favored : 80.88 % 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: 1.54 (0.07), residues: 12480 helix: 2.20 (0.07), residues: 4140 sheet: 0.64 (0.10), residues: 2040 loop : 0.46 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRPCA 191 HIS 0.007 0.001 HISCB 203 PHE 0.022 0.002 PHEHB 156 TYR 0.018 0.002 TYR R 51 ARG 0.011 0.001 ARGSA 216 *********************** 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 3050 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 2633 time to evaluate : 8.578 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: A 74 ASN cc_start: 0.7075 (t0) cc_final: 0.6799 (t0) REVERT: A 121 LYS cc_start: 0.8060 (mmmt) cc_final: 0.6938 (mtmt) REVERT: A 122 GLU cc_start: 0.8973 (tt0) cc_final: 0.8314 (tm-30) REVERT: A 129 ASP cc_start: 0.7943 (m-30) cc_final: 0.7715 (m-30) REVERT: A 134 PRO cc_start: 0.7990 (Cg_exo) cc_final: 0.7714 (Cg_endo) REVERT: A 161 ASN cc_start: 0.7422 (m-40) cc_final: 0.6716 (p0) REVERT: A 217 GLU cc_start: 0.7533 (mm-30) cc_final: 0.6959 (pt0) REVERT: B 50 ARG cc_start: 0.8269 (tpt90) cc_final: 0.8040 (tpt90) REVERT: B 74 ASN cc_start: 0.7259 (t0) cc_final: 0.6940 (t0) REVERT: B 96 THR cc_start: 0.5475 (p) cc_final: 0.5150 (t) REVERT: B 129 ASP cc_start: 0.7941 (m-30) cc_final: 0.6997 (m-30) REVERT: B 161 ASN cc_start: 0.7474 (t0) cc_final: 0.7228 (p0) REVERT: B 181 GLU cc_start: 0.8615 (mm-30) cc_final: 0.8375 (mp0) REVERT: B 224 ASN cc_start: 0.8887 (OUTLIER) cc_final: 0.8281 (m110) REVERT: C 122 GLU cc_start: 0.8654 (tt0) cc_final: 0.8380 (pp20) REVERT: C 161 ASN cc_start: 0.8103 (t0) cc_final: 0.7275 (p0) REVERT: C 193 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.7505 (p0) REVERT: D 60 ILE cc_start: 0.8217 (mt) cc_final: 0.8006 (mt) REVERT: E 74 ASN cc_start: 0.6705 (t0) cc_final: 0.6144 (t0) REVERT: E 87 THR cc_start: 0.7206 (p) cc_final: 0.6765 (t) REVERT: E 161 ASN cc_start: 0.8443 (m-40) cc_final: 0.7976 (p0) REVERT: E 202 ASP cc_start: 0.7400 (t0) cc_final: 0.6672 (p0) REVERT: E 217 GLU cc_start: 0.7631 (mm-30) cc_final: 0.6657 (tt0) REVERT: F 74 ASN cc_start: 0.7359 (t0) cc_final: 0.6996 (t0) REVERT: F 78 ARG cc_start: 0.8777 (ttm110) cc_final: 0.8541 (mtm-85) REVERT: F 122 GLU cc_start: 0.8900 (tt0) cc_final: 0.8423 (tp30) REVERT: F 125 LYS cc_start: 0.8416 (mmmt) cc_final: 0.7838 (mmtm) REVERT: F 134 PRO cc_start: 0.8220 (Cg_exo) cc_final: 0.8013 (Cg_endo) REVERT: F 136 ASP cc_start: 0.7913 (m-30) cc_final: 0.7673 (m-30) REVERT: F 161 ASN cc_start: 0.7846 (m-40) cc_final: 0.7040 (p0) REVERT: F 217 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7161 (pt0) REVERT: G 74 ASN cc_start: 0.6837 (t0) cc_final: 0.6596 (t0) REVERT: G 96 THR cc_start: 0.4803 (p) cc_final: 0.4600 (t) REVERT: G 167 ILE cc_start: 0.5219 (tt) cc_final: 0.5001 (tt) REVERT: H 85 PHE cc_start: 0.6799 (m-80) cc_final: 0.6565 (m-10) REVERT: H 122 GLU cc_start: 0.8707 (tt0) cc_final: 0.8420 (pp20) REVERT: H 161 ASN cc_start: 0.8100 (t0) cc_final: 0.7373 (p0) REVERT: H 170 VAL cc_start: 0.7263 (t) cc_final: 0.7005 (t) REVERT: I 137 TYR cc_start: 0.8383 (p90) cc_final: 0.8156 (p90) REVERT: J 74 ASN cc_start: 0.6099 (t0) cc_final: 0.5612 (t0) REVERT: J 178 VAL cc_start: 0.7493 (t) cc_final: 0.7253 (p) REVERT: J 202 ASP cc_start: 0.7254 (t0) cc_final: 0.6603 (p0) REVERT: J 217 GLU cc_start: 0.6844 (mm-30) cc_final: 0.6548 (tt0) REVERT: L 84 GLN cc_start: 0.9104 (tm-30) cc_final: 0.8822 (tm-30) REVERT: L 89 ASP cc_start: 0.5943 (m-30) cc_final: 0.5486 (t70) REVERT: L 91 SER cc_start: 0.6043 (m) cc_final: 0.5777 (m) REVERT: L 102 THR cc_start: 0.8696 (p) cc_final: 0.8424 (p) REVERT: L 104 ILE cc_start: 0.5828 (mt) cc_final: 0.5052 (mt) REVERT: L 128 ARG cc_start: 0.8300 (ptp-110) cc_final: 0.7652 (ptp90) REVERT: M 30 GLU cc_start: 0.7421 (pp20) cc_final: 0.7166 (tm-30) REVERT: M 43 LEU cc_start: 0.8071 (OUTLIER) cc_final: 0.7646 (mm) REVERT: M 116 ILE cc_start: 0.8135 (mt) cc_final: 0.7824 (mm) REVERT: M 154 GLU cc_start: 0.8801 (OUTLIER) cc_final: 0.8600 (mm-30) REVERT: M 192 ASP cc_start: 0.6180 (t0) cc_final: 0.5770 (t70) REVERT: N 35 LYS cc_start: 0.9047 (mttt) cc_final: 0.8230 (tptt) REVERT: N 132 LEU cc_start: 0.6748 (mt) cc_final: 0.6472 (tp) REVERT: N 213 GLU cc_start: 0.7809 (pt0) cc_final: 0.7531 (pt0) REVERT: N 216 ARG cc_start: 0.8430 (tpp-160) cc_final: 0.8184 (tpp-160) REVERT: N 228 LEU cc_start: 0.6234 (OUTLIER) cc_final: 0.5910 (tp) REVERT: O 222 VAL cc_start: 0.7008 (t) cc_final: 0.6776 (m) REVERT: O 224 ASN cc_start: 0.8777 (t0) cc_final: 0.7781 (t0) REVERT: O 227 GLU cc_start: 0.8375 (mt-10) cc_final: 0.7250 (mp0) REVERT: P 77 TRP cc_start: 0.7456 (p-90) cc_final: 0.7163 (p-90) REVERT: P 207 ASP cc_start: 0.6691 (p0) cc_final: 0.6289 (p0) REVERT: P 216 ARG cc_start: 0.7404 (ttm-80) cc_final: 0.7147 (tpp-160) REVERT: P 224 ASN cc_start: 0.8039 (t0) cc_final: 0.7461 (t0) REVERT: Q 102 THR cc_start: 0.8479 (p) cc_final: 0.8212 (p) REVERT: Q 128 ARG cc_start: 0.8238 (ptp-110) cc_final: 0.7621 (ptp-110) REVERT: Q 215 MET cc_start: 0.7877 (tpt) cc_final: 0.7523 (tpt) REVERT: R 43 LEU cc_start: 0.8261 (OUTLIER) cc_final: 0.7890 (mm) REVERT: R 53 LEU cc_start: 0.6186 (mt) cc_final: 0.5686 (mp) REVERT: R 102 THR cc_start: 0.7967 (p) cc_final: 0.7493 (t) REVERT: R 116 ILE cc_start: 0.8314 (mt) cc_final: 0.8017 (mm) REVERT: R 147 MET cc_start: 0.6953 (mtm) cc_final: 0.5901 (ptp) REVERT: R 194 GLN cc_start: 0.6791 (mt0) cc_final: 0.5922 (mt0) REVERT: S 35 LYS cc_start: 0.9047 (mttt) cc_final: 0.8185 (tptt) REVERT: S 125 LYS cc_start: 0.8182 (tppt) cc_final: 0.7646 (mttp) REVERT: S 142 ILE cc_start: 0.7826 (tt) cc_final: 0.7353 (pt) REVERT: S 190 GLU cc_start: 0.6888 (mt-10) cc_final: 0.6580 (mp0) REVERT: S 213 GLU cc_start: 0.7763 (pt0) cc_final: 0.7450 (pt0) REVERT: S 216 ARG cc_start: 0.8449 (tpp-160) cc_final: 0.8040 (tpp-160) REVERT: S 227 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7070 (mp0) REVERT: T 215 MET cc_start: 0.8092 (mmm) cc_final: 0.7799 (mmm) REVERT: V 218 LEU cc_start: 0.7668 (mm) cc_final: 0.7442 (mm) REVERT: W 74 ASN cc_start: 0.5763 (t0) cc_final: 0.5133 (t0) REVERT: W 137 TYR cc_start: 0.6855 (p90) cc_final: 0.6635 (p90) REVERT: W 215 MET cc_start: 0.6667 (mmp) cc_final: 0.6442 (mmp) REVERT: X 22 ASN cc_start: 0.5945 (t0) cc_final: 0.5160 (t0) REVERT: X 89 ASP cc_start: 0.7027 (m-30) cc_final: 0.6627 (m-30) REVERT: X 129 ASP cc_start: 0.8251 (m-30) cc_final: 0.7843 (m-30) REVERT: X 217 GLU cc_start: 0.7366 (mm-30) cc_final: 0.6676 (tt0) REVERT: Y 74 ASN cc_start: 0.7636 (t0) cc_final: 0.6733 (t0) REVERT: Y 128 ARG cc_start: 0.8089 (tpp80) cc_final: 0.7851 (mmm-85) REVERT: Y 213 GLU cc_start: 0.8773 (mm-30) cc_final: 0.8395 (mm-30) REVERT: Z 58 PHE cc_start: 0.7496 (m-80) cc_final: 0.7018 (m-80) REVERT: Z 96 THR cc_start: 0.8280 (p) cc_final: 0.7786 (t) REVERT: Z 122 GLU cc_start: 0.8882 (tm-30) cc_final: 0.8211 (pp20) REVERT: Z 149 MET cc_start: 0.7868 (pmm) cc_final: 0.7629 (pmm) REVERT: Z 193 ASP cc_start: 0.7442 (m-30) cc_final: 0.6819 (p0) REVERT: Z 215 MET cc_start: 0.9059 (mmt) cc_final: 0.8835 (mmm) REVERT: AA 144 ILE cc_start: 0.8176 (OUTLIER) cc_final: 0.7637 (mm) REVERT: BA 35 LYS cc_start: 0.8577 (mttt) cc_final: 0.7768 (tptt) REVERT: BA 217 GLU cc_start: 0.7245 (tp30) cc_final: 0.6580 (tp30) REVERT: BA 224 ASN cc_start: 0.8339 (t0) cc_final: 0.8082 (t0) REVERT: CA 30 GLU cc_start: 0.6907 (mm-30) cc_final: 0.6357 (tm-30) REVERT: CA 52 LYS cc_start: 0.7990 (mmmm) cc_final: 0.7746 (mmmt) REVERT: CA 57 ASP cc_start: 0.6269 (m-30) cc_final: 0.6002 (m-30) REVERT: CA 69 ARG cc_start: 0.8833 (mmp80) cc_final: 0.8572 (mmp80) REVERT: CA 157 THR cc_start: 0.6830 (p) cc_final: 0.6079 (p) REVERT: DA 30 GLU cc_start: 0.7325 (pp20) cc_final: 0.7060 (tm-30) REVERT: DA 33 VAL cc_start: 0.6308 (t) cc_final: 0.6102 (t) REVERT: DA 77 TRP cc_start: 0.7818 (p-90) cc_final: 0.7580 (p-90) REVERT: DA 147 MET cc_start: 0.6938 (mmm) cc_final: 0.6721 (mmm) REVERT: DA 154 GLU cc_start: 0.4258 (mp0) cc_final: 0.3709 (mp0) REVERT: DA 192 ASP cc_start: 0.4526 (t0) cc_final: 0.3817 (t0) REVERT: DA 193 ASP cc_start: 0.5163 (OUTLIER) cc_final: 0.4915 (p0) REVERT: EA 31 LEU cc_start: 0.7006 (mm) cc_final: 0.6640 (mp) REVERT: EA 91 SER cc_start: 0.6974 (m) cc_final: 0.6559 (p) REVERT: EA 198 THR cc_start: 0.8397 (m) cc_final: 0.7871 (p) REVERT: FA 151 PRO cc_start: 0.7856 (Cg_exo) cc_final: 0.7390 (Cg_endo) REVERT: FA 218 LEU cc_start: 0.8008 (mm) cc_final: 0.7762 (mm) REVERT: GA 74 ASN cc_start: 0.6226 (t0) cc_final: 0.5416 (t0) REVERT: GA 153 VAL cc_start: 0.7291 (t) cc_final: 0.7068 (p) REVERT: GA 217 GLU cc_start: 0.7512 (mm-30) cc_final: 0.7120 (tt0) REVERT: HA 22 ASN cc_start: 0.5868 (t0) cc_final: 0.5447 (t0) REVERT: HA 149 MET cc_start: 0.8194 (pmm) cc_final: 0.7793 (pmm) REVERT: HA 192 ASP cc_start: 0.7108 (p0) cc_final: 0.6804 (p0) REVERT: HA 215 MET cc_start: 0.7481 (ttm) cc_final: 0.7213 (ttm) REVERT: HA 216 ARG cc_start: 0.7915 (mmm-85) cc_final: 0.7660 (mmm-85) REVERT: HA 217 GLU cc_start: 0.7520 (mm-30) cc_final: 0.6439 (tm-30) REVERT: IA 29 SER cc_start: 0.8252 (t) cc_final: 0.7407 (m) REVERT: IA 69 ARG cc_start: 0.7870 (OUTLIER) cc_final: 0.7538 (ptp-110) REVERT: IA 74 ASN cc_start: 0.7645 (t0) cc_final: 0.6799 (t0) REVERT: IA 213 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8356 (mm-30) REVERT: JA 58 PHE cc_start: 0.7398 (m-80) cc_final: 0.7056 (m-80) REVERT: JA 84 GLN cc_start: 0.7637 (pm20) cc_final: 0.7434 (mp10) REVERT: JA 96 THR cc_start: 0.8041 (p) cc_final: 0.6804 (t) REVERT: JA 122 GLU cc_start: 0.8972 (tm-30) cc_final: 0.8217 (pp20) REVERT: JA 149 MET cc_start: 0.7809 (pmm) cc_final: 0.7549 (pmm) REVERT: JA 193 ASP cc_start: 0.8023 (m-30) cc_final: 0.6894 (p0) REVERT: KA 36 LEU cc_start: 0.7377 (tt) cc_final: 0.7111 (tp) REVERT: KA 43 LEU cc_start: 0.8644 (mt) cc_final: 0.8436 (mm) REVERT: KA 114 GLU cc_start: 0.7298 (tm-30) cc_final: 0.7096 (tm-30) REVERT: KA 116 ILE cc_start: 0.7617 (mt) cc_final: 0.7289 (mm) REVERT: KA 147 MET cc_start: 0.7576 (tpp) cc_final: 0.6794 (mtm) REVERT: LA 35 LYS cc_start: 0.8309 (mttt) cc_final: 0.7383 (tptt) REVERT: LA 38 LYS cc_start: 0.8257 (mttt) cc_final: 0.7929 (tttt) REVERT: LA 89 ASP cc_start: 0.7118 (m-30) cc_final: 0.6708 (m-30) REVERT: LA 122 GLU cc_start: 0.7415 (pt0) cc_final: 0.6935 (pt0) REVERT: LA 129 ASP cc_start: 0.6767 (t70) cc_final: 0.6543 (t70) REVERT: LA 160 ILE cc_start: 0.4233 (mt) cc_final: 0.3773 (tp) REVERT: LA 223 GLU cc_start: 0.8416 (mm-30) cc_final: 0.8193 (mm-30) REVERT: LA 224 ASN cc_start: 0.8260 (t0) cc_final: 0.8051 (t0) REVERT: MA 30 GLU cc_start: 0.7179 (mm-30) cc_final: 0.6570 (tm-30) REVERT: MA 67 CYS cc_start: 0.7483 (OUTLIER) cc_final: 0.7180 (p) REVERT: MA 157 THR cc_start: 0.6619 (p) cc_final: 0.5858 (p) REVERT: MA 190 GLU cc_start: 0.8482 (tm-30) cc_final: 0.8077 (tm-30) REVERT: MA 192 ASP cc_start: 0.7568 (t0) cc_final: 0.7100 (t0) REVERT: MA 207 ASP cc_start: 0.8076 (p0) cc_final: 0.7840 (p0) REVERT: MA 224 ASN cc_start: 0.9177 (t0) cc_final: 0.8956 (t0) REVERT: MA 227 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7183 (mm-30) REVERT: NA 77 TRP cc_start: 0.7723 (p-90) cc_final: 0.7508 (p-90) REVERT: NA 192 ASP cc_start: 0.4907 (t0) cc_final: 0.4038 (t0) REVERT: OA 91 SER cc_start: 0.7098 (m) cc_final: 0.6598 (p) REVERT: OA 216 ARG cc_start: 0.8632 (tpt90) cc_final: 0.8408 (tpm170) REVERT: PA 206 VAL cc_start: 0.7031 (t) cc_final: 0.6770 (p) REVERT: PA 214 TRP cc_start: 0.7364 (t60) cc_final: 0.7150 (t60) REVERT: QA 89 ASP cc_start: 0.6705 (t0) cc_final: 0.6428 (m-30) REVERT: QA 94 VAL cc_start: 0.6381 (t) cc_final: 0.6085 (m) REVERT: QA 104 ILE cc_start: 0.6263 (mt) cc_final: 0.6023 (mt) REVERT: QA 138 GLN cc_start: 0.7506 (mm-40) cc_final: 0.7150 (mm-40) REVERT: QA 207 ASP cc_start: 0.8390 (t0) cc_final: 0.8130 (t0) REVERT: QA 217 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7036 (mt-10) REVERT: RA 38 LYS cc_start: 0.8236 (mttt) cc_final: 0.7695 (pttt) REVERT: RA 50 ARG cc_start: 0.7895 (tpm170) cc_final: 0.7585 (tpt90) REVERT: RA 74 ASN cc_start: 0.7750 (t0) cc_final: 0.7139 (t0) REVERT: RA 97 PRO cc_start: 0.5636 (Cg_exo) cc_final: 0.5379 (Cg_endo) REVERT: RA 161 ASN cc_start: 0.5520 (t0) cc_final: 0.4905 (p0) REVERT: RA 193 ASP cc_start: 0.7097 (m-30) cc_final: 0.5909 (p0) REVERT: SA 59 LEU cc_start: 0.8274 (mt) cc_final: 0.7984 (mm) REVERT: SA 74 ASN cc_start: 0.8081 (t0) cc_final: 0.7558 (m-40) REVERT: SA 159 ILE cc_start: 0.7310 (OUTLIER) cc_final: 0.7086 (tp) REVERT: TA 52 LYS cc_start: 0.8680 (tppt) cc_final: 0.8432 (tppt) REVERT: TA 56 ASN cc_start: 0.7263 (t0) cc_final: 0.6701 (t0) REVERT: TA 60 ILE cc_start: 0.7163 (mt) cc_final: 0.6857 (mt) REVERT: TA 85 PHE cc_start: 0.4388 (m-80) cc_final: 0.4018 (m-80) REVERT: TA 100 LEU cc_start: 0.7718 (tt) cc_final: 0.6866 (pp) REVERT: TA 106 LYS cc_start: 0.7511 (tptp) cc_final: 0.7086 (tppt) REVERT: TA 172 THR cc_start: 0.7456 (t) cc_final: 0.7172 (t) REVERT: TA 223 GLU cc_start: 0.6204 (mt-10) cc_final: 0.5679 (mp0) REVERT: UA 38 LYS cc_start: 0.8684 (mttt) cc_final: 0.8392 (pttt) REVERT: UA 57 ASP cc_start: 0.7688 (m-30) cc_final: 0.7216 (m-30) REVERT: UA 96 THR cc_start: 0.8001 (OUTLIER) cc_final: 0.7528 (t) REVERT: UA 100 LEU cc_start: 0.6205 (OUTLIER) cc_final: 0.5997 (mt) REVERT: VA 26 PHE cc_start: 0.6828 (m-10) cc_final: 0.6374 (m-10) REVERT: VA 40 ARG cc_start: 0.8169 (ttp80) cc_final: 0.7756 (ttt-90) REVERT: VA 41 GLN cc_start: 0.8960 (tm-30) cc_final: 0.8738 (pp30) REVERT: VA 132 LEU cc_start: 0.7007 (mt) cc_final: 0.6630 (mp) REVERT: VA 226 LEU cc_start: 0.8865 (tp) cc_final: 0.8618 (tp) REVERT: WA 89 ASP cc_start: 0.7054 (m-30) cc_final: 0.6611 (m-30) REVERT: WA 137 TYR cc_start: 0.8702 (p90) cc_final: 0.8389 (p90) REVERT: WA 198 THR cc_start: 0.5761 (m) cc_final: 0.5163 (p) REVERT: XA 63 ILE cc_start: 0.7626 (mm) cc_final: 0.7315 (mm) REVERT: YA 29 SER cc_start: 0.7431 (t) cc_final: 0.6977 (m) REVERT: YA 115 THR cc_start: 0.7958 (m) cc_final: 0.7305 (p) REVERT: YA 141 THR cc_start: 0.7439 (OUTLIER) cc_final: 0.7136 (m) REVERT: YA 213 GLU cc_start: 0.8155 (mm-30) cc_final: 0.7932 (mm-30) REVERT: YA 224 ASN cc_start: 0.8023 (m-40) cc_final: 0.7177 (t0) REVERT: ZA 38 LYS cc_start: 0.8750 (mttt) cc_final: 0.8403 (pttt) REVERT: ZA 100 LEU cc_start: 0.5837 (OUTLIER) cc_final: 0.5507 (mt) REVERT: ZA 115 THR cc_start: 0.8532 (m) cc_final: 0.8300 (t) REVERT: ZA 122 GLU cc_start: 0.8648 (tm-30) cc_final: 0.8083 (pp20) REVERT: ZA 123 LEU cc_start: 0.7467 (mt) cc_final: 0.6440 (pp) REVERT: ZA 217 GLU cc_start: 0.7105 (mt-10) cc_final: 0.5918 (mt-10) REVERT: AB 41 GLN cc_start: 0.9014 (tm-30) cc_final: 0.8813 (pp30) REVERT: AB 52 LYS cc_start: 0.8125 (mmmm) cc_final: 0.7821 (mmmm) REVERT: AB 58 PHE cc_start: 0.5072 (m-80) cc_final: 0.4711 (m-80) REVERT: AB 150 ASN cc_start: 0.8582 (OUTLIER) cc_final: 0.8226 (m-40) REVERT: AB 223 GLU cc_start: 0.7416 (mm-30) cc_final: 0.7208 (mm-30) REVERT: BB 150 ASN cc_start: 0.8125 (t0) cc_final: 0.7607 (t0) REVERT: BB 206 VAL cc_start: 0.6002 (t) cc_final: 0.5729 (p) REVERT: BB 228 LEU cc_start: 0.6753 (mt) cc_final: 0.6468 (mt) REVERT: CB 30 GLU cc_start: 0.6334 (pm20) cc_final: 0.6098 (pm20) REVERT: CB 115 THR cc_start: 0.8334 (m) cc_final: 0.7701 (m) REVERT: CB 176 VAL cc_start: 0.5361 (t) cc_final: 0.4317 (t) REVERT: DB 141 THR cc_start: 0.7466 (OUTLIER) cc_final: 0.7186 (m) REVERT: DB 195 ILE cc_start: 0.6413 (pt) cc_final: 0.5956 (pt) REVERT: DB 224 ASN cc_start: 0.8051 (m-40) cc_final: 0.7077 (t0) REVERT: EB 122 GLU cc_start: 0.6703 (tm-30) cc_final: 0.6474 (tm-30) REVERT: EB 206 VAL cc_start: 0.7262 (t) cc_final: 0.6989 (p) REVERT: FB 89 ASP cc_start: 0.6559 (OUTLIER) cc_final: 0.6051 (m-30) REVERT: FB 129 ASP cc_start: 0.7666 (m-30) cc_final: 0.6742 (t0) REVERT: FB 202 ASP cc_start: 0.5684 (t0) cc_final: 0.5310 (p0) REVERT: FB 217 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7222 (mt-10) REVERT: FB 224 ASN cc_start: 0.6239 (m-40) cc_final: 0.5160 (t0) REVERT: GB 38 LYS cc_start: 0.7970 (mttt) cc_final: 0.7182 (pttt) REVERT: GB 115 THR cc_start: 0.8028 (m) cc_final: 0.7791 (p) REVERT: GB 122 GLU cc_start: 0.9151 (tp30) cc_final: 0.8193 (pp20) REVERT: GB 193 ASP cc_start: 0.5857 (m-30) cc_final: 0.5042 (p0) REVERT: HB 74 ASN cc_start: 0.8186 (t0) cc_final: 0.7532 (m-40) REVERT: HB 147 MET cc_start: 0.7968 (mmm) cc_final: 0.7723 (mmp) REVERT: HB 224 ASN cc_start: 0.8704 (p0) cc_final: 0.8448 (p0) REVERT: IB 44 ASN cc_start: 0.8078 (m-40) cc_final: 0.7616 (m-40) REVERT: IB 52 LYS cc_start: 0.8800 (tppt) cc_final: 0.8417 (tppt) REVERT: IB 60 ILE cc_start: 0.7459 (mt) cc_final: 0.7199 (mt) REVERT: IB 69 ARG cc_start: 0.7582 (mmp80) cc_final: 0.7354 (mmp80) REVERT: IB 132 LEU cc_start: 0.7046 (OUTLIER) cc_final: 0.6684 (mt) REVERT: IB 192 ASP cc_start: 0.5744 (t0) cc_final: 0.5120 (t0) REVERT: IB 216 ARG cc_start: 0.8049 (tmm-80) cc_final: 0.7842 (ttp80) outliers start: 417 outliers final: 242 residues processed: 2872 average time/residue: 0.8852 time to fit residues: 4340.7437 Evaluate side-chains 2237 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 1976 time to evaluate : 8.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 PHE Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 180 VAL Chi-restraints excluded: chain B residue 24 HIS Chi-restraints excluded: chain B residue 26 PHE Chi-restraints excluded: chain B residue 28 THR Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 178 VAL Chi-restraints excluded: chain B residue 180 VAL Chi-restraints excluded: chain B residue 224 ASN Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 57 ASP Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 168 LEU Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 197 VAL Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 168 LEU Chi-restraints excluded: chain E residue 26 PHE Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain F residue 26 PHE Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 105 VAL Chi-restraints excluded: chain F residue 180 VAL Chi-restraints excluded: chain G residue 28 THR Chi-restraints excluded: chain G residue 60 ILE Chi-restraints excluded: chain G residue 67 CYS Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 178 VAL Chi-restraints excluded: chain G residue 180 VAL Chi-restraints excluded: chain H residue 24 HIS Chi-restraints excluded: chain H residue 26 PHE Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 215 MET Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain J residue 26 PHE Chi-restraints excluded: chain K residue 27 VAL Chi-restraints excluded: chain K residue 43 LEU Chi-restraints excluded: chain K residue 60 ILE Chi-restraints excluded: chain K residue 65 VAL Chi-restraints excluded: chain K residue 70 VAL Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 189 VAL Chi-restraints excluded: chain L residue 35 LYS Chi-restraints excluded: chain L residue 43 LEU Chi-restraints excluded: chain L residue 57 ASP Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain M residue 27 VAL Chi-restraints excluded: chain M residue 43 LEU Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 154 GLU Chi-restraints excluded: chain M residue 196 VAL Chi-restraints excluded: chain M residue 228 LEU Chi-restraints excluded: chain N residue 51 TYR Chi-restraints excluded: chain N residue 56 ASN Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 228 LEU Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 92 VAL Chi-restraints excluded: chain O residue 120 VAL Chi-restraints excluded: chain P residue 27 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 65 VAL Chi-restraints excluded: chain P residue 82 ILE Chi-restraints excluded: chain Q residue 27 VAL Chi-restraints excluded: chain Q residue 43 LEU Chi-restraints excluded: chain Q residue 70 VAL Chi-restraints excluded: chain Q residue 75 SER Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain R residue 27 VAL Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 75 SER Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 196 VAL Chi-restraints excluded: chain S residue 56 ASN Chi-restraints excluded: chain S residue 70 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 92 VAL Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 31 LEU Chi-restraints excluded: chain W residue 133 LYS Chi-restraints excluded: chain W residue 178 VAL Chi-restraints excluded: chain X residue 26 PHE Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 86 ASP Chi-restraints excluded: chain X residue 180 VAL Chi-restraints excluded: chain Y residue 26 PHE Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 113 LEU Chi-restraints excluded: chain Z residue 156 PHE Chi-restraints excluded: chain Z residue 197 VAL Chi-restraints excluded: chain Z residue 207 ASP Chi-restraints excluded: chain AA residue 56 ASN Chi-restraints excluded: chain AA residue 142 ILE Chi-restraints excluded: chain AA residue 144 ILE Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 196 VAL Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 92 VAL Chi-restraints excluded: chain BA residue 102 THR Chi-restraints excluded: chain BA residue 144 ILE Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain CA residue 45 SER Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 229 LEU Chi-restraints excluded: chain DA residue 57 ASP Chi-restraints excluded: chain DA residue 104 ILE Chi-restraints excluded: chain DA residue 193 ASP Chi-restraints excluded: chain EA residue 37 LEU Chi-restraints excluded: chain EA residue 86 ASP Chi-restraints excluded: chain EA residue 167 ILE Chi-restraints excluded: chain EA residue 178 VAL Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain EA residue 196 VAL Chi-restraints excluded: chain GA residue 31 LEU Chi-restraints excluded: chain GA residue 48 GLU Chi-restraints excluded: chain GA residue 178 VAL Chi-restraints excluded: chain HA residue 86 ASP Chi-restraints excluded: chain HA residue 180 VAL Chi-restraints excluded: chain IA residue 26 PHE Chi-restraints excluded: chain IA residue 69 ARG Chi-restraints excluded: chain IA residue 100 LEU Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 26 PHE Chi-restraints excluded: chain JA residue 28 THR Chi-restraints excluded: chain JA residue 113 LEU Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 56 ASN Chi-restraints excluded: chain KA residue 87 THR Chi-restraints excluded: chain KA residue 144 ILE Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 202 ASP Chi-restraints excluded: chain LA residue 31 LEU Chi-restraints excluded: chain LA residue 37 LEU Chi-restraints excluded: chain LA residue 56 ASN Chi-restraints excluded: chain LA residue 92 VAL Chi-restraints excluded: chain LA residue 102 THR Chi-restraints excluded: chain LA residue 144 ILE Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 196 VAL Chi-restraints excluded: chain LA residue 197 VAL Chi-restraints excluded: chain MA residue 67 CYS Chi-restraints excluded: chain MA residue 70 VAL Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 57 ASP Chi-restraints excluded: chain NA residue 104 ILE Chi-restraints excluded: chain NA residue 153 VAL Chi-restraints excluded: chain OA residue 37 LEU Chi-restraints excluded: chain OA residue 81 VAL Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 128 ARG Chi-restraints excluded: chain OA residue 178 VAL Chi-restraints excluded: chain OA residue 196 VAL Chi-restraints excluded: chain OA residue 198 THR Chi-restraints excluded: chain OA residue 228 LEU Chi-restraints excluded: chain PA residue 189 VAL Chi-restraints excluded: chain PA residue 193 ASP Chi-restraints excluded: chain QA residue 25 PHE Chi-restraints excluded: chain QA residue 86 ASP Chi-restraints excluded: chain QA residue 100 LEU Chi-restraints excluded: chain QA residue 173 THR Chi-restraints excluded: chain RA residue 24 HIS Chi-restraints excluded: chain RA residue 100 LEU Chi-restraints excluded: chain RA residue 141 THR Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain SA residue 92 VAL Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 159 ILE Chi-restraints excluded: chain SA residue 197 VAL Chi-restraints excluded: chain TA residue 33 VAL Chi-restraints excluded: chain TA residue 34 SER Chi-restraints excluded: chain TA residue 78 ARG Chi-restraints excluded: chain TA residue 104 ILE Chi-restraints excluded: chain TA residue 200 SER Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 100 LEU Chi-restraints excluded: chain UA residue 141 THR Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 194 GLN Chi-restraints excluded: chain UA residue 197 VAL Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain UA residue 206 VAL Chi-restraints excluded: chain VA residue 100 LEU Chi-restraints excluded: chain VA residue 149 MET Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain WA residue 114 GLU Chi-restraints excluded: chain WA residue 178 VAL Chi-restraints excluded: chain WA residue 193 ASP Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 31 LEU Chi-restraints excluded: chain XA residue 86 ASP Chi-restraints excluded: chain XA residue 143 SER Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 196 VAL Chi-restraints excluded: chain XA residue 229 LEU Chi-restraints excluded: chain YA residue 117 SER Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 178 VAL Chi-restraints excluded: chain ZA residue 37 LEU Chi-restraints excluded: chain ZA residue 96 THR Chi-restraints excluded: chain ZA residue 100 LEU Chi-restraints excluded: chain ZA residue 141 THR Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 194 GLN Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain ZA residue 206 VAL Chi-restraints excluded: chain AB residue 149 MET Chi-restraints excluded: chain AB residue 150 ASN Chi-restraints excluded: chain AB residue 157 THR Chi-restraints excluded: chain AB residue 200 SER Chi-restraints excluded: chain BB residue 178 VAL Chi-restraints excluded: chain BB residue 193 ASP Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 31 LEU Chi-restraints excluded: chain CB residue 143 SER Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain DB residue 117 SER Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain EB residue 189 VAL Chi-restraints excluded: chain EB residue 193 ASP Chi-restraints excluded: chain FB residue 25 PHE Chi-restraints excluded: chain FB residue 86 ASP Chi-restraints excluded: chain FB residue 89 ASP Chi-restraints excluded: chain FB residue 117 SER Chi-restraints excluded: chain FB residue 173 THR Chi-restraints excluded: chain GB residue 24 HIS Chi-restraints excluded: chain GB residue 100 LEU Chi-restraints excluded: chain GB residue 141 THR Chi-restraints excluded: chain HB residue 92 VAL Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 197 VAL Chi-restraints excluded: chain IB residue 33 VAL Chi-restraints excluded: chain IB residue 67 CYS Chi-restraints excluded: chain IB residue 132 LEU Chi-restraints excluded: chain IB residue 150 ASN Chi-restraints excluded: chain IB residue 159 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 635 optimal weight: 2.9990 chunk 355 optimal weight: 1.9990 chunk 952 optimal weight: 4.9990 chunk 779 optimal weight: 6.9990 chunk 315 optimal weight: 6.9990 chunk 1146 optimal weight: 3.9990 chunk 1238 optimal weight: 0.2980 chunk 1020 optimal weight: 5.9990 chunk 1136 optimal weight: 0.0980 chunk 390 optimal weight: 10.0000 chunk 919 optimal weight: 7.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 22 ASN ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 24 HIS ** I 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 41 GLN L 224 ASN N 41 GLN ** 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 150 ASN ** Q 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 74 ASN ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 44 ASN DA 150 ASN GA 56 ASN GA 138 GLN IA 161 ASN ** LA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 146 ASN NA 150 ASN PA 161 ASN ** RA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 182 ASN ZA 22 ASN AB 194 GLN BB 182 ASN CB 194 GLN EB 164 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 1.0256 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.222 97020 Z= 0.347 Angle : 0.791 19.067 131820 Z= 0.418 Chirality : 0.049 0.246 15960 Planarity : 0.006 0.090 16860 Dihedral : 5.575 89.460 13200 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 14.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.63 % Favored : 98.37 % Rotamer: Outliers : 5.48 % Allowed : 16.70 % Favored : 77.82 % 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: 1.44 (0.07), residues: 12480 helix: 1.83 (0.07), residues: 4080 sheet: 0.31 (0.08), residues: 2820 loop : 0.83 (0.09), residues: 5580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRPGA 214 HIS 0.010 0.002 HISQA 203 PHE 0.035 0.003 PHEDB 25 TYR 0.030 0.003 TYR E 51 ARG 0.048 0.001 ARG S 128 *********************** 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 2967 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 575 poor density : 2392 time to evaluate : 8.799 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: A 74 ASN cc_start: 0.8911 (t0) cc_final: 0.8439 (t0) REVERT: A 111 LYS cc_start: 0.6858 (OUTLIER) cc_final: 0.6429 (ptmt) REVERT: A 121 LYS cc_start: 0.8646 (mmmt) cc_final: 0.7850 (mtmt) REVERT: A 122 GLU cc_start: 0.8897 (tt0) cc_final: 0.8435 (tm-30) REVERT: A 125 LYS cc_start: 0.8649 (mmmt) cc_final: 0.8442 (mmmm) REVERT: A 129 ASP cc_start: 0.8386 (m-30) cc_final: 0.8042 (m-30) REVERT: B 74 ASN cc_start: 0.8409 (t0) cc_final: 0.8016 (p0) REVERT: B 96 THR cc_start: 0.6663 (p) cc_final: 0.6391 (t) REVERT: B 161 ASN cc_start: 0.8824 (t0) cc_final: 0.8122 (p0) REVERT: B 180 VAL cc_start: 0.8790 (OUTLIER) cc_final: 0.8446 (m) REVERT: B 193 ASP cc_start: 0.8647 (m-30) cc_final: 0.7736 (p0) REVERT: B 215 MET cc_start: 0.9310 (mmm) cc_final: 0.9109 (mmp) REVERT: B 224 ASN cc_start: 0.8435 (m-40) cc_final: 0.7652 (m-40) REVERT: B 227 GLU cc_start: 0.8478 (mp0) cc_final: 0.8251 (mp0) REVERT: C 74 ASN cc_start: 0.8585 (t0) cc_final: 0.8329 (p0) REVERT: C 122 GLU cc_start: 0.8626 (tt0) cc_final: 0.8405 (pp20) REVERT: C 129 ASP cc_start: 0.8836 (m-30) cc_final: 0.8518 (t0) REVERT: D 74 ASN cc_start: 0.7124 (p0) cc_final: 0.6739 (p0) REVERT: D 83 ARG cc_start: 0.8165 (tpp-160) cc_final: 0.7824 (tpt170) REVERT: D 125 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.8056 (pptt) REVERT: D 136 ASP cc_start: 0.6965 (m-30) cc_final: 0.6525 (m-30) REVERT: D 161 ASN cc_start: 0.8370 (p0) cc_final: 0.8107 (p0) REVERT: E 137 TYR cc_start: 0.8376 (p90) cc_final: 0.7873 (p90) REVERT: E 153 VAL cc_start: 0.8534 (t) cc_final: 0.8323 (p) REVERT: E 217 GLU cc_start: 0.8477 (mm-30) cc_final: 0.7825 (tt0) REVERT: E 223 GLU cc_start: 0.7904 (tm-30) cc_final: 0.7675 (tm-30) REVERT: F 74 ASN cc_start: 0.8949 (t0) cc_final: 0.8634 (t0) REVERT: F 78 ARG cc_start: 0.8806 (ttm110) cc_final: 0.8454 (mtm-85) REVERT: F 111 LYS cc_start: 0.6716 (OUTLIER) cc_final: 0.6329 (ptmt) REVERT: F 122 GLU cc_start: 0.8699 (tt0) cc_final: 0.8433 (tp30) REVERT: F 125 LYS cc_start: 0.8728 (mmmt) cc_final: 0.8367 (mmtm) REVERT: F 129 ASP cc_start: 0.7881 (m-30) cc_final: 0.7639 (m-30) REVERT: F 136 ASP cc_start: 0.7957 (m-30) cc_final: 0.7716 (m-30) REVERT: F 156 PHE cc_start: 0.8803 (OUTLIER) cc_final: 0.7499 (p90) REVERT: G 96 THR cc_start: 0.6957 (p) cc_final: 0.6587 (t) REVERT: G 135 GLU cc_start: 0.8034 (OUTLIER) cc_final: 0.7777 (mp0) REVERT: G 178 VAL cc_start: 0.8119 (OUTLIER) cc_final: 0.7900 (t) REVERT: G 181 GLU cc_start: 0.8686 (mm-30) cc_final: 0.8279 (mp0) REVERT: G 190 GLU cc_start: 0.7925 (tt0) cc_final: 0.7443 (tm-30) REVERT: G 193 ASP cc_start: 0.8449 (m-30) cc_final: 0.7612 (p0) REVERT: H 122 GLU cc_start: 0.8705 (tt0) cc_final: 0.8111 (pp20) REVERT: H 214 TRP cc_start: 0.7854 (t60) cc_final: 0.7479 (t60) REVERT: H 227 GLU cc_start: 0.8274 (mp0) cc_final: 0.8041 (mp0) REVERT: I 161 ASN cc_start: 0.8453 (p0) cc_final: 0.8126 (p0) REVERT: J 56 ASN cc_start: 0.8041 (t0) cc_final: 0.7799 (m-40) REVERT: J 74 ASN cc_start: 0.7283 (t0) cc_final: 0.6627 (t0) REVERT: J 153 VAL cc_start: 0.8470 (t) cc_final: 0.8269 (p) REVERT: J 223 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7492 (tm-30) REVERT: K 128 ARG cc_start: 0.8739 (ptp-110) cc_final: 0.8235 (ptp-110) REVERT: K 222 VAL cc_start: 0.8286 (t) cc_final: 0.7918 (m) REVERT: L 84 GLN cc_start: 0.8650 (tm-30) cc_final: 0.8431 (tm-30) REVERT: L 91 SER cc_start: 0.8169 (m) cc_final: 0.7938 (m) REVERT: L 128 ARG cc_start: 0.8839 (ptp-110) cc_final: 0.7972 (ptp-110) REVERT: L 192 ASP cc_start: 0.7410 (t0) cc_final: 0.7000 (t70) REVERT: L 216 ARG cc_start: 0.8088 (tpp80) cc_final: 0.7558 (tpp80) REVERT: L 224 ASN cc_start: 0.7480 (t0) cc_final: 0.7159 (t0) REVERT: M 48 GLU cc_start: 0.7594 (tm-30) cc_final: 0.7335 (tm-30) REVERT: M 102 THR cc_start: 0.8149 (p) cc_final: 0.7862 (p) REVERT: M 116 ILE cc_start: 0.8664 (mt) cc_final: 0.8385 (mm) REVERT: N 35 LYS cc_start: 0.9171 (mttt) cc_final: 0.8520 (tptt) REVERT: N 40 ARG cc_start: 0.8646 (ttp80) cc_final: 0.8284 (tmm-80) REVERT: N 84 GLN cc_start: 0.9200 (tt0) cc_final: 0.8678 (tm-30) REVERT: N 122 GLU cc_start: 0.8874 (tp30) cc_final: 0.8531 (tp30) REVERT: N 176 VAL cc_start: 0.8665 (t) cc_final: 0.8268 (m) REVERT: N 192 ASP cc_start: 0.7637 (t0) cc_final: 0.7395 (t70) REVERT: N 194 GLN cc_start: 0.8590 (mt0) cc_final: 0.8381 (mt0) REVERT: O 58 PHE cc_start: 0.7924 (m-80) cc_final: 0.7597 (m-10) REVERT: O 190 GLU cc_start: 0.8674 (tp30) cc_final: 0.8441 (tp30) REVERT: O 224 ASN cc_start: 0.8321 (t0) cc_final: 0.7879 (t0) REVERT: O 227 GLU cc_start: 0.8711 (mt-10) cc_final: 0.7977 (mm-30) REVERT: P 38 LYS cc_start: 0.9268 (tppt) cc_final: 0.8941 (ttpt) REVERT: P 192 ASP cc_start: 0.8281 (t0) cc_final: 0.7934 (t0) REVERT: P 224 ASN cc_start: 0.8613 (t0) cc_final: 0.8304 (t0) REVERT: Q 102 THR cc_start: 0.9222 (p) cc_final: 0.9005 (t) REVERT: Q 128 ARG cc_start: 0.8993 (ptp-110) cc_final: 0.8187 (ptp-110) REVERT: Q 192 ASP cc_start: 0.7942 (t0) cc_final: 0.7509 (t70) REVERT: Q 224 ASN cc_start: 0.7422 (t0) cc_final: 0.7178 (t0) REVERT: R 91 SER cc_start: 0.8836 (m) cc_final: 0.8597 (t) REVERT: R 102 THR cc_start: 0.8508 (p) cc_final: 0.7873 (p) REVERT: S 35 LYS cc_start: 0.9247 (mttt) cc_final: 0.8593 (tptt) REVERT: S 84 GLN cc_start: 0.9196 (OUTLIER) cc_final: 0.8719 (tp-100) REVERT: S 102 THR cc_start: 0.8255 (p) cc_final: 0.7945 (t) REVERT: S 122 GLU cc_start: 0.8482 (tp30) cc_final: 0.8160 (tp30) REVERT: S 132 LEU cc_start: 0.7151 (OUTLIER) cc_final: 0.6930 (mp) REVERT: S 149 MET cc_start: 0.8869 (pmm) cc_final: 0.8337 (pmm) REVERT: S 216 ARG cc_start: 0.8525 (tpp-160) cc_final: 0.8320 (tpp-160) REVERT: T 190 GLU cc_start: 0.8790 (tp30) cc_final: 0.8396 (tp30) REVERT: T 224 ASN cc_start: 0.8184 (t0) cc_final: 0.7877 (p0) REVERT: V 227 GLU cc_start: 0.8166 (mp0) cc_final: 0.7828 (mp0) REVERT: W 26 PHE cc_start: 0.7190 (m-80) cc_final: 0.6738 (m-10) REVERT: W 84 GLN cc_start: 0.6531 (tt0) cc_final: 0.6226 (tm-30) REVERT: W 167 ILE cc_start: 0.9112 (tt) cc_final: 0.8739 (pt) REVERT: W 193 ASP cc_start: 0.8169 (m-30) cc_final: 0.7789 (p0) REVERT: W 200 SER cc_start: 0.8742 (m) cc_final: 0.8111 (t) REVERT: X 74 ASN cc_start: 0.7313 (OUTLIER) cc_final: 0.7026 (t0) REVERT: X 114 GLU cc_start: 0.7676 (pm20) cc_final: 0.7390 (pm20) REVERT: X 147 MET cc_start: 0.8478 (ppp) cc_final: 0.7824 (ppp) REVERT: X 149 MET cc_start: 0.8317 (pmm) cc_final: 0.8071 (pmm) REVERT: X 207 ASP cc_start: 0.8357 (t70) cc_final: 0.8093 (t0) REVERT: X 217 GLU cc_start: 0.8309 (mm-30) cc_final: 0.8028 (tm-30) REVERT: Y 29 SER cc_start: 0.8989 (t) cc_final: 0.8574 (t) REVERT: Y 38 LYS cc_start: 0.8661 (mttt) cc_final: 0.8237 (pttt) REVERT: Y 74 ASN cc_start: 0.8460 (t0) cc_final: 0.8038 (t0) REVERT: Y 149 MET cc_start: 0.8773 (ppp) cc_final: 0.8447 (ppp) REVERT: Y 193 ASP cc_start: 0.7878 (m-30) cc_final: 0.7313 (p0) REVERT: Y 213 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8603 (mm-30) REVERT: Z 86 ASP cc_start: 0.8652 (m-30) cc_final: 0.8247 (p0) REVERT: Z 96 THR cc_start: 0.8386 (p) cc_final: 0.7384 (t) REVERT: Z 122 GLU cc_start: 0.8904 (tm-30) cc_final: 0.8369 (pp20) REVERT: Z 193 ASP cc_start: 0.8206 (m-30) cc_final: 0.7931 (p0) REVERT: Z 215 MET cc_start: 0.9057 (mmt) cc_final: 0.8808 (mmm) REVERT: AA 35 LYS cc_start: 0.8883 (mttt) cc_final: 0.8226 (tptt) REVERT: AA 40 ARG cc_start: 0.8316 (ttp80) cc_final: 0.8034 (ttt90) REVERT: AA 213 GLU cc_start: 0.8169 (mt-10) cc_final: 0.7961 (mt-10) REVERT: BA 35 LYS cc_start: 0.8739 (mttt) cc_final: 0.8166 (tptt) REVERT: BA 84 GLN cc_start: 0.8856 (mm-40) cc_final: 0.8620 (mm110) REVERT: BA 149 MET cc_start: 0.8160 (ppp) cc_final: 0.7188 (pmm) REVERT: BA 190 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7822 (mp0) REVERT: BA 224 ASN cc_start: 0.8451 (t0) cc_final: 0.7502 (t0) REVERT: CA 41 GLN cc_start: 0.8822 (tp40) cc_final: 0.8401 (tm-30) REVERT: CA 52 LYS cc_start: 0.8669 (mmmm) cc_final: 0.8377 (mmmm) REVERT: CA 57 ASP cc_start: 0.8345 (m-30) cc_final: 0.8015 (m-30) REVERT: CA 69 ARG cc_start: 0.8892 (mmp80) cc_final: 0.8333 (mmp80) REVERT: CA 146 ASN cc_start: 0.7982 (OUTLIER) cc_final: 0.7762 (t0) REVERT: CA 167 ILE cc_start: 0.9307 (OUTLIER) cc_final: 0.9016 (tt) REVERT: DA 52 LYS cc_start: 0.8918 (mmmt) cc_final: 0.8647 (mmmt) REVERT: DA 224 ASN cc_start: 0.8458 (t0) cc_final: 0.8074 (t0) REVERT: EA 39 LEU cc_start: 0.8139 (OUTLIER) cc_final: 0.7704 (tp) REVERT: EA 137 TYR cc_start: 0.6746 (p90) cc_final: 0.5660 (p90) REVERT: FA 151 PRO cc_start: 0.8957 (Cg_exo) cc_final: 0.8597 (Cg_endo) REVERT: GA 137 TYR cc_start: 0.7882 (p90) cc_final: 0.7548 (p90) REVERT: GA 167 ILE cc_start: 0.9102 (tt) cc_final: 0.8699 (pt) REVERT: HA 84 GLN cc_start: 0.6986 (tt0) cc_final: 0.6618 (tm-30) REVERT: HA 147 MET cc_start: 0.8436 (ppp) cc_final: 0.7198 (ppp) REVERT: HA 149 MET cc_start: 0.8049 (pmm) cc_final: 0.7560 (pmm) REVERT: HA 207 ASP cc_start: 0.8320 (t70) cc_final: 0.8006 (t0) REVERT: HA 217 GLU cc_start: 0.8346 (mm-30) cc_final: 0.8069 (tm-30) REVERT: IA 74 ASN cc_start: 0.8380 (t0) cc_final: 0.7975 (t0) REVERT: IA 122 GLU cc_start: 0.8998 (tp30) cc_final: 0.8615 (tm-30) REVERT: IA 149 MET cc_start: 0.8829 (ppp) cc_final: 0.8565 (ppp) REVERT: IA 156 PHE cc_start: 0.7913 (p90) cc_final: 0.7397 (p90) REVERT: IA 193 ASP cc_start: 0.7945 (m-30) cc_final: 0.7313 (p0) REVERT: IA 195 ILE cc_start: 0.9321 (OUTLIER) cc_final: 0.9066 (tt) REVERT: IA 213 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8467 (mm-30) REVERT: IA 217 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7939 (mm-30) REVERT: JA 96 THR cc_start: 0.8923 (p) cc_final: 0.8223 (t) REVERT: JA 97 PRO cc_start: 0.9043 (Cg_exo) cc_final: 0.8584 (Cg_endo) REVERT: JA 149 MET cc_start: 0.8273 (pmm) cc_final: 0.8041 (pmm) REVERT: JA 164 GLN cc_start: 0.7823 (mt0) cc_final: 0.7579 (mp10) REVERT: JA 193 ASP cc_start: 0.8298 (m-30) cc_final: 0.7831 (p0) REVERT: JA 216 ARG cc_start: 0.7967 (ptp-110) cc_final: 0.7655 (mtp85) REVERT: KA 116 ILE cc_start: 0.8291 (mt) cc_final: 0.7843 (mm) REVERT: KA 134 PRO cc_start: 0.9000 (Cg_exo) cc_final: 0.8661 (Cg_endo) REVERT: LA 35 LYS cc_start: 0.8811 (mttt) cc_final: 0.8005 (tptt) REVERT: LA 74 ASN cc_start: 0.8567 (t0) cc_final: 0.8316 (t0) REVERT: LA 160 ILE cc_start: 0.7774 (mt) cc_final: 0.7386 (tp) REVERT: LA 190 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8030 (mp0) REVERT: LA 224 ASN cc_start: 0.8414 (t0) cc_final: 0.7558 (t0) REVERT: LA 227 GLU cc_start: 0.8101 (mt-10) cc_final: 0.7820 (mt-10) REVERT: MA 41 GLN cc_start: 0.8846 (tp40) cc_final: 0.8357 (tm-30) REVERT: MA 69 ARG cc_start: 0.8790 (mmp80) cc_final: 0.8394 (mmp80) REVERT: MA 167 ILE cc_start: 0.9337 (OUTLIER) cc_final: 0.9068 (tt) REVERT: MA 224 ASN cc_start: 0.9061 (t0) cc_final: 0.8452 (t0) REVERT: NA 52 LYS cc_start: 0.8950 (mmmt) cc_final: 0.8686 (mmmt) REVERT: NA 168 LEU cc_start: 0.8966 (tp) cc_final: 0.8717 (tt) REVERT: NA 224 ASN cc_start: 0.8459 (t0) cc_final: 0.8056 (t0) REVERT: PA 60 ILE cc_start: 0.8983 (mt) cc_final: 0.8669 (mt) REVERT: PA 84 GLN cc_start: 0.7618 (tt0) cc_final: 0.7189 (tm-30) REVERT: PA 161 ASN cc_start: 0.8078 (OUTLIER) cc_final: 0.7750 (p0) REVERT: QA 138 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7717 (mm-40) REVERT: QA 210 VAL cc_start: 0.9204 (t) cc_final: 0.8999 (p) REVERT: QA 217 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7523 (tm-30) REVERT: RA 38 LYS cc_start: 0.8925 (mttt) cc_final: 0.8516 (tttt) REVERT: RA 74 ASN cc_start: 0.8677 (t0) cc_final: 0.7807 (t0) REVERT: RA 141 THR cc_start: 0.8885 (OUTLIER) cc_final: 0.8664 (m) REVERT: RA 224 ASN cc_start: 0.8498 (t0) cc_final: 0.6876 (t0) REVERT: SA 30 GLU cc_start: 0.7043 (mt-10) cc_final: 0.6709 (pm20) REVERT: SA 59 LEU cc_start: 0.9173 (mt) cc_final: 0.8799 (mm) REVERT: TA 33 VAL cc_start: 0.8163 (OUTLIER) cc_final: 0.7840 (t) REVERT: TA 37 LEU cc_start: 0.9058 (mt) cc_final: 0.8648 (pp) REVERT: TA 52 LYS cc_start: 0.9060 (tppt) cc_final: 0.8824 (tppt) REVERT: TA 60 ILE cc_start: 0.8335 (mt) cc_final: 0.8069 (mt) REVERT: TA 83 ARG cc_start: 0.6240 (OUTLIER) cc_final: 0.5982 (mmm160) REVERT: TA 106 LYS cc_start: 0.7375 (tptp) cc_final: 0.7006 (ttmm) REVERT: TA 195 ILE cc_start: 0.9220 (pt) cc_final: 0.8897 (mt) REVERT: UA 38 LYS cc_start: 0.9007 (mttt) cc_final: 0.8649 (pttt) REVERT: UA 86 ASP cc_start: 0.8764 (p0) cc_final: 0.8472 (p0) REVERT: UA 122 GLU cc_start: 0.8852 (tm-30) cc_final: 0.8390 (tm-30) REVERT: VA 40 ARG cc_start: 0.8940 (ttp80) cc_final: 0.8702 (ttt-90) REVERT: VA 41 GLN cc_start: 0.9054 (tm-30) cc_final: 0.8789 (pp30) REVERT: WA 27 VAL cc_start: 0.7422 (OUTLIER) cc_final: 0.6723 (p) REVERT: WA 83 ARG cc_start: 0.7055 (tpm170) cc_final: 0.6774 (tpt170) REVERT: WA 147 MET cc_start: 0.7641 (mtp) cc_final: 0.6984 (ptp) REVERT: WA 228 LEU cc_start: 0.8076 (mt) cc_final: 0.7764 (mt) REVERT: XA 79 ASP cc_start: 0.6363 (m-30) cc_final: 0.6141 (p0) REVERT: XA 129 ASP cc_start: 0.8486 (m-30) cc_final: 0.7944 (p0) REVERT: XA 150 ASN cc_start: 0.9231 (t0) cc_final: 0.8690 (t0) REVERT: XA 157 THR cc_start: 0.8130 (p) cc_final: 0.7885 (p) REVERT: XA 217 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7598 (tm-30) REVERT: XA 218 LEU cc_start: 0.8639 (tt) cc_final: 0.7971 (tp) REVERT: YA 193 ASP cc_start: 0.8420 (m-30) cc_final: 0.7057 (p0) REVERT: YA 224 ASN cc_start: 0.8499 (m-40) cc_final: 0.7396 (m110) REVERT: ZA 38 LYS cc_start: 0.8981 (mttt) cc_final: 0.8525 (pttt) REVERT: ZA 74 ASN cc_start: 0.7677 (t0) cc_final: 0.7382 (t0) REVERT: ZA 105 VAL cc_start: 0.8587 (t) cc_final: 0.8307 (m) REVERT: ZA 122 GLU cc_start: 0.8788 (tm-30) cc_final: 0.8323 (pp20) REVERT: AB 41 GLN cc_start: 0.9038 (tm-30) cc_final: 0.8786 (pp30) REVERT: AB 88 VAL cc_start: 0.8139 (t) cc_final: 0.7498 (m) REVERT: AB 89 ASP cc_start: 0.8365 (m-30) cc_final: 0.6727 (p0) REVERT: AB 132 LEU cc_start: 0.7002 (mt) cc_final: 0.6708 (mp) REVERT: AB 150 ASN cc_start: 0.8789 (OUTLIER) cc_final: 0.8465 (m-40) REVERT: AB 213 GLU cc_start: 0.7609 (tm-30) cc_final: 0.7380 (tm-30) REVERT: AB 215 MET cc_start: 0.9349 (mmm) cc_final: 0.9103 (mmm) REVERT: AB 223 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7912 (mm-30) REVERT: BB 60 ILE cc_start: 0.8864 (mt) cc_final: 0.8464 (mt) REVERT: BB 187 THR cc_start: 0.8668 (m) cc_final: 0.8464 (p) REVERT: BB 193 ASP cc_start: 0.8249 (OUTLIER) cc_final: 0.7298 (p0) REVERT: CB 63 ILE cc_start: 0.8546 (mm) cc_final: 0.8240 (mm) REVERT: CB 78 ARG cc_start: 0.8828 (mtp85) cc_final: 0.8582 (mtm-85) REVERT: CB 137 TYR cc_start: 0.6658 (p90) cc_final: 0.5137 (p90) REVERT: CB 150 ASN cc_start: 0.8632 (t0) cc_final: 0.8291 (t0) REVERT: CB 215 MET cc_start: 0.8633 (tpp) cc_final: 0.8370 (tpp) REVERT: CB 218 LEU cc_start: 0.8458 (OUTLIER) cc_final: 0.8231 (tp) REVERT: DB 193 ASP cc_start: 0.8289 (m-30) cc_final: 0.6571 (p0) REVERT: DB 230 LEU cc_start: 0.6762 (pp) cc_final: 0.6361 (pp) REVERT: EB 84 GLN cc_start: 0.7585 (tt0) cc_final: 0.7360 (tm-30) REVERT: EB 122 GLU cc_start: 0.6729 (tm-30) cc_final: 0.6503 (tm-30) REVERT: EB 198 THR cc_start: 0.9023 (m) cc_final: 0.8612 (p) REVERT: FB 129 ASP cc_start: 0.7384 (m-30) cc_final: 0.7182 (p0) REVERT: FB 131 LYS cc_start: 0.8849 (mtmt) cc_final: 0.8477 (mtmm) REVERT: FB 133 LYS cc_start: 0.9329 (mppt) cc_final: 0.8991 (mppt) REVERT: FB 160 ILE cc_start: 0.8535 (OUTLIER) cc_final: 0.8256 (mm) REVERT: FB 161 ASN cc_start: 0.8196 (m-40) cc_final: 0.7878 (m-40) REVERT: FB 217 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7417 (mm-30) REVERT: FB 221 VAL cc_start: 0.8768 (OUTLIER) cc_final: 0.8483 (p) REVERT: GB 21 GLU cc_start: 0.6300 (OUTLIER) cc_final: 0.6064 (pm20) REVERT: GB 35 LYS cc_start: 0.8417 (mttt) cc_final: 0.8161 (mtmt) REVERT: GB 38 LYS cc_start: 0.8608 (mttt) cc_final: 0.8203 (pttt) REVERT: GB 74 ASN cc_start: 0.8254 (t0) cc_final: 0.7758 (t0) REVERT: GB 144 ILE cc_start: 0.8821 (OUTLIER) cc_final: 0.8314 (mp) REVERT: GB 193 ASP cc_start: 0.8330 (m-30) cc_final: 0.6837 (p0) REVERT: HB 135 GLU cc_start: 0.8183 (pt0) cc_final: 0.7969 (tm-30) REVERT: IB 33 VAL cc_start: 0.8442 (OUTLIER) cc_final: 0.7984 (t) REVERT: IB 37 LEU cc_start: 0.9298 (mt) cc_final: 0.8932 (pp) REVERT: IB 216 ARG cc_start: 0.8251 (tmm-80) cc_final: 0.7866 (ttp80) outliers start: 575 outliers final: 300 residues processed: 2797 average time/residue: 0.8656 time to fit residues: 4103.9596 Evaluate side-chains 1950 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 1622 time to evaluate : 8.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 94 VAL Chi-restraints excluded: chain A residue 111 LYS Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain B residue 26 PHE Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 156 PHE Chi-restraints excluded: chain B residue 180 VAL Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 230 LEU Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 168 LEU Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 67 CYS Chi-restraints excluded: chain D residue 125 LYS Chi-restraints excluded: chain D residue 145 SER Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 168 LEU Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 86 ASP Chi-restraints excluded: chain E residue 94 VAL Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain F residue 67 CYS Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 111 LYS Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 197 VAL Chi-restraints excluded: chain F residue 210 VAL Chi-restraints excluded: chain G residue 28 THR Chi-restraints excluded: chain G residue 60 ILE Chi-restraints excluded: chain G residue 94 VAL Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 135 GLU Chi-restraints excluded: chain G residue 178 VAL Chi-restraints excluded: chain H residue 113 LEU Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 172 THR Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 94 VAL Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 178 VAL Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 180 VAL Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain K residue 63 ILE Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 189 VAL Chi-restraints excluded: chain L residue 35 LYS Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 57 ASP Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 86 ASP Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain L residue 101 ILE Chi-restraints excluded: chain L residue 119 THR Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 70 VAL Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 138 GLN Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 154 GLU Chi-restraints excluded: chain M residue 167 ILE Chi-restraints excluded: chain M residue 187 THR Chi-restraints excluded: chain M residue 196 VAL Chi-restraints excluded: chain N residue 27 VAL Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 146 ASN Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 144 ILE Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain P residue 43 LEU Chi-restraints excluded: chain P residue 51 TYR Chi-restraints excluded: chain P residue 55 VAL Chi-restraints excluded: chain P residue 60 ILE Chi-restraints excluded: chain P residue 70 VAL Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain Q residue 57 ASP Chi-restraints excluded: chain Q residue 86 ASP Chi-restraints excluded: chain Q residue 119 THR Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 142 ILE Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 176 VAL Chi-restraints excluded: chain R residue 196 VAL Chi-restraints excluded: chain R residue 223 GLU Chi-restraints excluded: chain S residue 84 GLN Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 132 LEU Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 144 ILE Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 82 ILE Chi-restraints excluded: chain V residue 117 SER Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 219 LYS Chi-restraints excluded: chain W residue 36 LEU Chi-restraints excluded: chain X residue 31 LEU Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 74 ASN Chi-restraints excluded: chain X residue 86 ASP Chi-restraints excluded: chain X residue 170 VAL Chi-restraints excluded: chain X residue 180 VAL Chi-restraints excluded: chain X residue 206 VAL Chi-restraints excluded: chain Y residue 60 ILE Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 100 LEU Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 173 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 27 VAL Chi-restraints excluded: chain Z residue 156 PHE Chi-restraints excluded: chain Z residue 172 THR Chi-restraints excluded: chain Z residue 207 ASP Chi-restraints excluded: chain AA residue 43 LEU Chi-restraints excluded: chain AA residue 91 SER Chi-restraints excluded: chain AA residue 96 THR Chi-restraints excluded: chain AA residue 142 ILE Chi-restraints excluded: chain AA residue 144 ILE Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 196 VAL Chi-restraints excluded: chain AA residue 221 VAL Chi-restraints excluded: chain BA residue 27 VAL Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 102 THR Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 146 ASN Chi-restraints excluded: chain CA residue 167 ILE Chi-restraints excluded: chain CA residue 224 ASN Chi-restraints excluded: chain DA residue 57 ASP Chi-restraints excluded: chain DA residue 104 ILE Chi-restraints excluded: chain DA residue 189 VAL Chi-restraints excluded: chain EA residue 39 LEU Chi-restraints excluded: chain EA residue 86 ASP Chi-restraints excluded: chain EA residue 142 ILE Chi-restraints excluded: chain EA residue 153 VAL Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 31 LEU Chi-restraints excluded: chain GA residue 176 VAL Chi-restraints excluded: chain GA residue 189 VAL Chi-restraints excluded: chain GA residue 218 LEU Chi-restraints excluded: chain GA residue 222 VAL Chi-restraints excluded: chain HA residue 31 LEU Chi-restraints excluded: chain HA residue 86 ASP Chi-restraints excluded: chain HA residue 160 ILE Chi-restraints excluded: chain HA residue 187 THR Chi-restraints excluded: chain HA residue 210 VAL Chi-restraints excluded: chain IA residue 22 ASN Chi-restraints excluded: chain IA residue 100 LEU Chi-restraints excluded: chain IA residue 173 THR Chi-restraints excluded: chain IA residue 180 VAL Chi-restraints excluded: chain IA residue 195 ILE Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 86 ASP Chi-restraints excluded: chain JA residue 113 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain JA residue 207 ASP Chi-restraints excluded: chain KA residue 39 LEU Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 81 VAL Chi-restraints excluded: chain KA residue 87 THR Chi-restraints excluded: chain KA residue 113 LEU Chi-restraints excluded: chain KA residue 144 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 202 ASP Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 56 ASN Chi-restraints excluded: chain LA residue 90 VAL Chi-restraints excluded: chain LA residue 102 THR Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 196 VAL Chi-restraints excluded: chain LA residue 197 VAL Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain MA residue 56 ASN Chi-restraints excluded: chain MA residue 67 CYS Chi-restraints excluded: chain MA residue 70 VAL Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 167 ILE Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 198 THR Chi-restraints excluded: chain NA residue 57 ASP Chi-restraints excluded: chain NA residue 60 ILE Chi-restraints excluded: chain NA residue 104 ILE Chi-restraints excluded: chain NA residue 172 THR Chi-restraints excluded: chain NA residue 189 VAL Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 142 ILE Chi-restraints excluded: chain OA residue 153 VAL Chi-restraints excluded: chain OA residue 154 GLU Chi-restraints excluded: chain OA residue 167 ILE Chi-restraints excluded: chain OA residue 176 VAL Chi-restraints excluded: chain OA residue 228 LEU Chi-restraints excluded: chain PA residue 46 SER Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 115 THR Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain PA residue 161 ASN Chi-restraints excluded: chain PA residue 193 ASP Chi-restraints excluded: chain QA residue 86 ASP Chi-restraints excluded: chain QA residue 96 THR Chi-restraints excluded: chain QA residue 100 LEU Chi-restraints excluded: chain QA residue 136 ASP Chi-restraints excluded: chain QA residue 206 VAL Chi-restraints excluded: chain RA residue 141 THR Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain SA residue 57 ASP Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 156 PHE Chi-restraints excluded: chain SA residue 197 VAL Chi-restraints excluded: chain SA residue 198 THR Chi-restraints excluded: chain TA residue 33 VAL Chi-restraints excluded: chain TA residue 36 LEU Chi-restraints excluded: chain TA residue 43 LEU Chi-restraints excluded: chain TA residue 78 ARG Chi-restraints excluded: chain TA residue 83 ARG Chi-restraints excluded: chain TA residue 88 VAL Chi-restraints excluded: chain TA residue 159 ILE Chi-restraints excluded: chain TA residue 189 VAL Chi-restraints excluded: chain TA residue 193 ASP Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 55 VAL Chi-restraints excluded: chain UA residue 59 LEU Chi-restraints excluded: chain UA residue 88 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain UA residue 206 VAL Chi-restraints excluded: chain VA residue 226 LEU Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain WA residue 27 VAL Chi-restraints excluded: chain WA residue 55 VAL Chi-restraints excluded: chain WA residue 167 ILE Chi-restraints excluded: chain WA residue 178 VAL Chi-restraints excluded: chain WA residue 193 ASP Chi-restraints excluded: chain WA residue 218 LEU Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 86 ASP Chi-restraints excluded: chain XA residue 141 THR Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 197 VAL Chi-restraints excluded: chain XA residue 198 THR Chi-restraints excluded: chain YA residue 81 VAL Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain YA residue 221 VAL Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 141 THR Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain ZA residue 206 VAL Chi-restraints excluded: chain AB residue 34 SER Chi-restraints excluded: chain AB residue 43 LEU Chi-restraints excluded: chain AB residue 149 MET Chi-restraints excluded: chain AB residue 150 ASN Chi-restraints excluded: chain BB residue 28 THR Chi-restraints excluded: chain BB residue 55 VAL Chi-restraints excluded: chain BB residue 159 ILE Chi-restraints excluded: chain BB residue 167 ILE Chi-restraints excluded: chain BB residue 178 VAL Chi-restraints excluded: chain BB residue 189 VAL Chi-restraints excluded: chain BB residue 193 ASP Chi-restraints excluded: chain CB residue 86 ASP Chi-restraints excluded: chain CB residue 96 THR Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 198 THR Chi-restraints excluded: chain CB residue 206 VAL Chi-restraints excluded: chain CB residue 218 LEU Chi-restraints excluded: chain DB residue 81 VAL Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 221 VAL Chi-restraints excluded: chain EB residue 31 LEU Chi-restraints excluded: chain EB residue 46 SER Chi-restraints excluded: chain EB residue 54 SER Chi-restraints excluded: chain EB residue 167 ILE Chi-restraints excluded: chain EB residue 178 VAL Chi-restraints excluded: chain EB residue 193 ASP Chi-restraints excluded: chain FB residue 160 ILE Chi-restraints excluded: chain FB residue 173 THR Chi-restraints excluded: chain FB residue 221 VAL Chi-restraints excluded: chain GB residue 21 GLU Chi-restraints excluded: chain GB residue 43 LEU Chi-restraints excluded: chain GB residue 141 THR Chi-restraints excluded: chain GB residue 142 ILE Chi-restraints excluded: chain GB residue 144 ILE Chi-restraints excluded: chain HB residue 34 SER Chi-restraints excluded: chain HB residue 57 ASP Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 197 VAL Chi-restraints excluded: chain HB residue 227 GLU Chi-restraints excluded: chain IB residue 33 VAL Chi-restraints excluded: chain IB residue 159 ILE Chi-restraints excluded: chain IB residue 172 THR Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1132 optimal weight: 0.7980 chunk 861 optimal weight: 6.9990 chunk 594 optimal weight: 7.9990 chunk 126 optimal weight: 7.9990 chunk 547 optimal weight: 0.8980 chunk 769 optimal weight: 2.9990 chunk 1150 optimal weight: 10.0000 chunk 1217 optimal weight: 0.8980 chunk 601 optimal weight: 0.8980 chunk 1090 optimal weight: 2.9990 chunk 328 optimal weight: 0.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 24 HIS ** C 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 74 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 224 ASN J 161 ASN ** K 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 146 ASN N 138 GLN N 224 ASN O 146 ASN T 56 ASN T 146 ASN ** T 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 56 ASN W 161 ASN ** X 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 74 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 84 GLN ** DA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 194 GLN EA 194 GLN ** GA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 161 ASN KA 41 GLN KA 84 GLN ** NA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 182 ASN ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 84 GLN ZA 138 GLN ** BB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 138 GLN DB 84 GLN HB 41 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7882 moved from start: 1.1287 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= 0.191 Angle : 0.635 14.351 131820 Z= 0.327 Chirality : 0.045 0.307 15960 Planarity : 0.005 0.076 16860 Dihedral : 5.037 86.324 13200 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 3.71 % Allowed : 20.66 % Favored : 75.63 % 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: 1.48 (0.07), residues: 12480 helix: 2.30 (0.08), residues: 4080 sheet: 0.27 (0.11), residues: 1560 loop : 0.45 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP W 214 HIS 0.006 0.001 HIS Q 24 PHE 0.020 0.002 PHEHB 156 TYR 0.021 0.002 TYRPA 137 ARG 0.011 0.001 ARG Z 216 *********************** 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 2298 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1908 time to evaluate : 8.692 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: A 74 ASN cc_start: 0.9087 (t0) cc_final: 0.8778 (t0) REVERT: A 121 LYS cc_start: 0.8649 (mmmt) cc_final: 0.7959 (mtmt) REVERT: A 122 GLU cc_start: 0.8839 (tt0) cc_final: 0.8431 (tm-30) REVERT: A 190 GLU cc_start: 0.8255 (tt0) cc_final: 0.7441 (tm-30) REVERT: B 122 GLU cc_start: 0.8595 (tm-30) cc_final: 0.8073 (pp20) REVERT: B 154 GLU cc_start: 0.8521 (pp20) cc_final: 0.7944 (pp20) REVERT: B 161 ASN cc_start: 0.8952 (t0) cc_final: 0.8258 (p0) REVERT: B 180 VAL cc_start: 0.8938 (OUTLIER) cc_final: 0.8569 (m) REVERT: B 216 ARG cc_start: 0.8417 (mtp85) cc_final: 0.8074 (ttp-110) REVERT: C 129 ASP cc_start: 0.8836 (m-30) cc_final: 0.8527 (t0) REVERT: C 214 TRP cc_start: 0.8020 (t60) cc_final: 0.7600 (t60) REVERT: C 224 ASN cc_start: 0.8852 (m110) cc_final: 0.8484 (t0) REVERT: D 193 ASP cc_start: 0.8536 (OUTLIER) cc_final: 0.7922 (p0) REVERT: E 114 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.7029 (pm20) REVERT: E 137 TYR cc_start: 0.8336 (p90) cc_final: 0.7882 (p90) REVERT: E 138 GLN cc_start: 0.8181 (mm-40) cc_final: 0.7807 (mm110) REVERT: E 153 VAL cc_start: 0.8715 (t) cc_final: 0.8489 (p) REVERT: E 161 ASN cc_start: 0.9197 (m-40) cc_final: 0.8714 (p0) REVERT: F 78 ARG cc_start: 0.8815 (ttm110) cc_final: 0.8571 (mtm-85) REVERT: F 122 GLU cc_start: 0.8718 (tt0) cc_final: 0.8472 (tp30) REVERT: F 125 LYS cc_start: 0.8813 (mmmt) cc_final: 0.8402 (mmtm) REVERT: F 156 PHE cc_start: 0.8783 (OUTLIER) cc_final: 0.7993 (p90) REVERT: F 190 GLU cc_start: 0.8220 (tt0) cc_final: 0.7447 (tm-30) REVERT: F 217 GLU cc_start: 0.8421 (mm-30) cc_final: 0.7728 (tt0) REVERT: G 74 ASN cc_start: 0.8874 (t0) cc_final: 0.8567 (t0) REVERT: G 84 GLN cc_start: 0.8813 (mp10) cc_final: 0.8500 (mp10) REVERT: G 129 ASP cc_start: 0.6261 (OUTLIER) cc_final: 0.5957 (p0) REVERT: G 181 GLU cc_start: 0.8591 (mm-30) cc_final: 0.8282 (mp0) REVERT: G 190 GLU cc_start: 0.7917 (tt0) cc_final: 0.7709 (tm-30) REVERT: G 193 ASP cc_start: 0.8104 (m-30) cc_final: 0.7237 (p0) REVERT: H 40 ARG cc_start: 0.8740 (ttp80) cc_final: 0.8274 (ptm160) REVERT: H 129 ASP cc_start: 0.8693 (t0) cc_final: 0.8452 (p0) REVERT: I 137 TYR cc_start: 0.8744 (p90) cc_final: 0.8503 (p90) REVERT: I 214 TRP cc_start: 0.8477 (t60) cc_final: 0.8215 (t60) REVERT: J 216 ARG cc_start: 0.8550 (mmm-85) cc_final: 0.8200 (mmm-85) REVERT: K 203 HIS cc_start: 0.8589 (t-90) cc_final: 0.8343 (t70) REVERT: K 224 ASN cc_start: 0.8807 (t0) cc_final: 0.7205 (t0) REVERT: K 227 GLU cc_start: 0.8304 (mt-10) cc_final: 0.7660 (mp0) REVERT: L 57 ASP cc_start: 0.6338 (OUTLIER) cc_final: 0.5894 (t0) REVERT: L 89 ASP cc_start: 0.6866 (m-30) cc_final: 0.6505 (m-30) REVERT: L 128 ARG cc_start: 0.8820 (ptp-110) cc_final: 0.8277 (ptp-110) REVERT: L 192 ASP cc_start: 0.7323 (t0) cc_final: 0.7019 (t0) REVERT: M 40 ARG cc_start: 0.8034 (tmm-80) cc_final: 0.7814 (tmm-80) REVERT: M 102 THR cc_start: 0.8230 (p) cc_final: 0.7928 (p) REVERT: M 116 ILE cc_start: 0.8751 (mt) cc_final: 0.8502 (mm) REVERT: M 137 TYR cc_start: 0.7868 (OUTLIER) cc_final: 0.7497 (p90) REVERT: N 35 LYS cc_start: 0.9141 (mttt) cc_final: 0.8511 (tptt) REVERT: N 56 ASN cc_start: 0.6841 (OUTLIER) cc_final: 0.6319 (m-40) REVERT: N 122 GLU cc_start: 0.8830 (tp30) cc_final: 0.8386 (tp30) REVERT: N 129 ASP cc_start: 0.5691 (m-30) cc_final: 0.5301 (m-30) REVERT: N 147 MET cc_start: 0.8739 (mtt) cc_final: 0.8440 (ptp) REVERT: N 196 VAL cc_start: 0.8943 (OUTLIER) cc_final: 0.8739 (t) REVERT: N 224 ASN cc_start: 0.7329 (t0) cc_final: 0.6133 (t0) REVERT: N 227 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7928 (mt-10) REVERT: O 58 PHE cc_start: 0.7971 (m-80) cc_final: 0.7644 (m-80) REVERT: O 84 GLN cc_start: 0.9136 (tt0) cc_final: 0.8826 (tm-30) REVERT: O 147 MET cc_start: 0.8314 (mtt) cc_final: 0.8087 (mpp) REVERT: O 193 ASP cc_start: 0.8137 (OUTLIER) cc_final: 0.7851 (m-30) REVERT: P 30 GLU cc_start: 0.8024 (tp30) cc_final: 0.7596 (tm-30) REVERT: P 192 ASP cc_start: 0.8056 (t0) cc_final: 0.7729 (t0) REVERT: P 216 ARG cc_start: 0.8158 (tpp-160) cc_final: 0.7505 (tpp-160) REVERT: P 224 ASN cc_start: 0.8780 (t0) cc_final: 0.7243 (t0) REVERT: P 227 GLU cc_start: 0.8334 (mt-10) cc_final: 0.7544 (mp0) REVERT: Q 192 ASP cc_start: 0.7558 (t0) cc_final: 0.7012 (t70) REVERT: R 36 LEU cc_start: 0.8894 (tt) cc_final: 0.8674 (tt) REVERT: R 40 ARG cc_start: 0.7623 (ttt180) cc_final: 0.7093 (ttp80) REVERT: R 85 PHE cc_start: 0.7390 (m-80) cc_final: 0.6810 (m-80) REVERT: S 35 LYS cc_start: 0.9241 (mttt) cc_final: 0.8612 (tptt) REVERT: S 102 THR cc_start: 0.8012 (p) cc_final: 0.7610 (t) REVERT: S 224 ASN cc_start: 0.7559 (t0) cc_final: 0.6644 (t0) REVERT: T 134 PRO cc_start: 0.8491 (Cg_exo) cc_final: 0.8237 (Cg_endo) REVERT: T 147 MET cc_start: 0.8411 (mtt) cc_final: 0.8112 (mpp) REVERT: T 224 ASN cc_start: 0.8389 (t0) cc_final: 0.7951 (p0) REVERT: V 44 ASN cc_start: 0.8313 (m-40) cc_final: 0.7903 (m-40) REVERT: V 84 GLN cc_start: 0.5899 (pp30) cc_final: 0.5381 (tm-30) REVERT: V 227 GLU cc_start: 0.8189 (mp0) cc_final: 0.7790 (mp0) REVERT: W 26 PHE cc_start: 0.7362 (m-80) cc_final: 0.6749 (m-10) REVERT: W 193 ASP cc_start: 0.8200 (m-30) cc_final: 0.7976 (p0) REVERT: W 200 SER cc_start: 0.8567 (m) cc_final: 0.7951 (t) REVERT: W 215 MET cc_start: 0.8116 (mmp) cc_final: 0.7894 (mmp) REVERT: X 114 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7105 (pm20) REVERT: X 122 GLU cc_start: 0.7777 (tp30) cc_final: 0.7308 (tm-30) REVERT: X 138 GLN cc_start: 0.8361 (mm-40) cc_final: 0.8145 (mm110) REVERT: X 190 GLU cc_start: 0.7971 (tt0) cc_final: 0.7600 (tm-30) REVERT: X 207 ASP cc_start: 0.8410 (t70) cc_final: 0.8132 (t0) REVERT: X 217 GLU cc_start: 0.8352 (mm-30) cc_final: 0.8149 (tt0) REVERT: Y 38 LYS cc_start: 0.8796 (mttt) cc_final: 0.8316 (pttt) REVERT: Y 74 ASN cc_start: 0.8198 (t0) cc_final: 0.7749 (t0) REVERT: Y 86 ASP cc_start: 0.8442 (OUTLIER) cc_final: 0.8161 (p0) REVERT: Y 114 GLU cc_start: 0.7716 (pm20) cc_final: 0.7368 (pm20) REVERT: Y 129 ASP cc_start: 0.6417 (t0) cc_final: 0.6076 (t0) REVERT: Y 131 LYS cc_start: 0.9202 (mtmm) cc_final: 0.8679 (mtmm) REVERT: Y 149 MET cc_start: 0.8960 (ppp) cc_final: 0.8696 (ppp) REVERT: Y 193 ASP cc_start: 0.8105 (m-30) cc_final: 0.7431 (p0) REVERT: Z 52 LYS cc_start: 0.8915 (tppt) cc_final: 0.8594 (tppt) REVERT: Z 84 GLN cc_start: 0.8536 (mp10) cc_final: 0.8331 (mp10) REVERT: Z 86 ASP cc_start: 0.8610 (m-30) cc_final: 0.8248 (p0) REVERT: Z 193 ASP cc_start: 0.8596 (m-30) cc_final: 0.7785 (p0) REVERT: AA 35 LYS cc_start: 0.8851 (mttt) cc_final: 0.8166 (tptt) REVERT: AA 40 ARG cc_start: 0.8473 (ttp80) cc_final: 0.8215 (tmm-80) REVERT: AA 48 GLU cc_start: 0.8307 (tp30) cc_final: 0.7920 (tp30) REVERT: AA 69 ARG cc_start: 0.8485 (mtt180) cc_final: 0.8144 (mtm-85) REVERT: BA 35 LYS cc_start: 0.8741 (mttt) cc_final: 0.8319 (tptt) REVERT: BA 41 GLN cc_start: 0.9184 (tp40) cc_final: 0.8770 (tp40) REVERT: BA 149 MET cc_start: 0.8469 (ppp) cc_final: 0.8019 (pmm) REVERT: BA 154 GLU cc_start: 0.7384 (pp20) cc_final: 0.7173 (pp20) REVERT: BA 224 ASN cc_start: 0.8592 (t0) cc_final: 0.7662 (t0) REVERT: CA 41 GLN cc_start: 0.8747 (tp40) cc_final: 0.8324 (tm-30) REVERT: CA 57 ASP cc_start: 0.8445 (m-30) cc_final: 0.8150 (m-30) REVERT: CA 69 ARG cc_start: 0.8767 (mmp80) cc_final: 0.8426 (mmp80) REVERT: CA 114 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8060 (pm20) REVERT: CA 146 ASN cc_start: 0.8092 (p0) cc_final: 0.7880 (t0) REVERT: DA 128 ARG cc_start: 0.8914 (ptp-110) cc_final: 0.8494 (ptp-110) REVERT: DA 223 GLU cc_start: 0.8249 (tp30) cc_final: 0.7997 (mm-30) REVERT: DA 224 ASN cc_start: 0.8577 (t0) cc_final: 0.7930 (t0) REVERT: EA 39 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.7825 (tp) REVERT: EA 138 GLN cc_start: 0.8204 (mm110) cc_final: 0.7977 (mm110) REVERT: EA 222 VAL cc_start: 0.7950 (t) cc_final: 0.7704 (t) REVERT: FA 41 GLN cc_start: 0.8473 (pp30) cc_final: 0.8254 (pp30) REVERT: FA 52 LYS cc_start: 0.8349 (tppt) cc_final: 0.8144 (tppt) REVERT: FA 84 GLN cc_start: 0.5795 (pp30) cc_final: 0.5307 (tm-30) REVERT: FA 88 VAL cc_start: 0.8264 (t) cc_final: 0.8048 (t) REVERT: GA 60 ILE cc_start: 0.9092 (mt) cc_final: 0.8870 (mt) REVERT: GA 137 TYR cc_start: 0.7675 (p90) cc_final: 0.7137 (p90) REVERT: HA 114 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7285 (pm20) REVERT: HA 147 MET cc_start: 0.8337 (ppp) cc_final: 0.7117 (ppp) REVERT: HA 149 MET cc_start: 0.8030 (pmm) cc_final: 0.7594 (pmm) REVERT: HA 207 ASP cc_start: 0.8310 (t70) cc_final: 0.7988 (t0) REVERT: IA 69 ARG cc_start: 0.8621 (ptp-110) cc_final: 0.8400 (ptp-110) REVERT: IA 74 ASN cc_start: 0.8537 (t0) cc_final: 0.8077 (t0) REVERT: IA 122 GLU cc_start: 0.9020 (tp30) cc_final: 0.8517 (tm-30) REVERT: IA 149 MET cc_start: 0.8924 (ppp) cc_final: 0.8702 (pmm) REVERT: IA 190 GLU cc_start: 0.7536 (tt0) cc_final: 0.7272 (tm-30) REVERT: IA 193 ASP cc_start: 0.8132 (m-30) cc_final: 0.7227 (p0) REVERT: IA 213 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8522 (mm-30) REVERT: JA 41 GLN cc_start: 0.7974 (pp30) cc_final: 0.7559 (pp30) REVERT: JA 84 GLN cc_start: 0.8453 (mp10) cc_final: 0.8118 (mp10) REVERT: JA 96 THR cc_start: 0.9009 (p) cc_final: 0.8386 (t) REVERT: JA 97 PRO cc_start: 0.9074 (Cg_exo) cc_final: 0.8482 (Cg_endo) REVERT: JA 193 ASP cc_start: 0.8675 (m-30) cc_final: 0.7751 (p0) REVERT: JA 207 ASP cc_start: 0.7280 (OUTLIER) cc_final: 0.6468 (m-30) REVERT: JA 216 ARG cc_start: 0.8241 (ptp-110) cc_final: 0.8028 (ptp-110) REVERT: JA 217 GLU cc_start: 0.8276 (mm-30) cc_final: 0.7960 (mm-30) REVERT: JA 230 LEU cc_start: 0.8552 (tp) cc_final: 0.8306 (tt) REVERT: KA 40 ARG cc_start: 0.8532 (ttp80) cc_final: 0.8101 (tmm-80) REVERT: KA 69 ARG cc_start: 0.8365 (mtt180) cc_final: 0.8161 (mtm-85) REVERT: KA 71 PRO cc_start: 0.9091 (Cg_exo) cc_final: 0.8038 (Cg_endo) REVERT: KA 84 GLN cc_start: 0.8654 (tt0) cc_final: 0.8172 (mm-40) REVERT: KA 134 PRO cc_start: 0.9062 (Cg_exo) cc_final: 0.8672 (Cg_endo) REVERT: KA 202 ASP cc_start: 0.6874 (OUTLIER) cc_final: 0.6612 (t70) REVERT: KA 220 LYS cc_start: 0.9175 (ttpt) cc_final: 0.8952 (tmmt) REVERT: LA 35 LYS cc_start: 0.8698 (mttt) cc_final: 0.7863 (tptt) REVERT: LA 51 TYR cc_start: 0.6977 (p90) cc_final: 0.6662 (p90) REVERT: LA 69 ARG cc_start: 0.8377 (mpt-90) cc_final: 0.7866 (mtt90) REVERT: LA 74 ASN cc_start: 0.8743 (t0) cc_final: 0.8240 (t0) REVERT: LA 84 GLN cc_start: 0.8509 (mm-40) cc_final: 0.8106 (tp-100) REVERT: LA 224 ASN cc_start: 0.8414 (t0) cc_final: 0.7742 (t0) REVERT: MA 41 GLN cc_start: 0.8694 (tp40) cc_final: 0.8162 (tm-30) REVERT: MA 89 ASP cc_start: 0.8848 (m-30) cc_final: 0.8575 (m-30) REVERT: MA 149 MET cc_start: 0.8805 (pmm) cc_final: 0.8525 (pmm) REVERT: MA 190 GLU cc_start: 0.8366 (tm-30) cc_final: 0.7878 (tm-30) REVERT: MA 224 ASN cc_start: 0.8865 (t0) cc_final: 0.8430 (t0) REVERT: NA 30 GLU cc_start: 0.8131 (pp20) cc_final: 0.7671 (tm-30) REVERT: NA 128 ARG cc_start: 0.8835 (ptp-110) cc_final: 0.8389 (ptp-110) REVERT: NA 218 LEU cc_start: 0.8650 (tp) cc_final: 0.8423 (tp) REVERT: NA 224 ASN cc_start: 0.8360 (t0) cc_final: 0.7730 (t0) REVERT: PA 84 GLN cc_start: 0.7686 (tt0) cc_final: 0.7169 (tm-30) REVERT: PA 98 THR cc_start: 0.8719 (p) cc_final: 0.8496 (t) REVERT: PA 137 TYR cc_start: 0.7429 (p90) cc_final: 0.7206 (p90) REVERT: PA 161 ASN cc_start: 0.8359 (OUTLIER) cc_final: 0.8155 (p0) REVERT: PA 214 TRP cc_start: 0.8629 (t60) cc_final: 0.8310 (t60) REVERT: PA 216 ARG cc_start: 0.8620 (ttp80) cc_final: 0.8336 (ttp80) REVERT: QA 122 GLU cc_start: 0.8329 (tp30) cc_final: 0.8036 (tp30) REVERT: QA 138 GLN cc_start: 0.8540 (mm-40) cc_final: 0.8112 (mm110) REVERT: QA 147 MET cc_start: 0.8302 (ppp) cc_final: 0.7671 (ptt) REVERT: QA 160 ILE cc_start: 0.8587 (OUTLIER) cc_final: 0.8061 (mm) REVERT: RA 74 ASN cc_start: 0.8604 (t0) cc_final: 0.8116 (t0) REVERT: RA 141 THR cc_start: 0.9130 (OUTLIER) cc_final: 0.8880 (m) REVERT: RA 224 ASN cc_start: 0.8564 (t0) cc_final: 0.7437 (t0) REVERT: SA 30 GLU cc_start: 0.7116 (mt-10) cc_final: 0.6752 (pm20) REVERT: SA 59 LEU cc_start: 0.9345 (mt) cc_final: 0.9003 (mm) REVERT: SA 84 GLN cc_start: 0.8232 (pm20) cc_final: 0.7923 (pm20) REVERT: TA 33 VAL cc_start: 0.8004 (OUTLIER) cc_final: 0.7355 (t) REVERT: TA 37 LEU cc_start: 0.9066 (mt) cc_final: 0.8639 (pp) REVERT: TA 57 ASP cc_start: 0.8019 (t0) cc_final: 0.7495 (t0) REVERT: TA 60 ILE cc_start: 0.8476 (mt) cc_final: 0.8264 (mt) REVERT: TA 78 ARG cc_start: 0.7053 (OUTLIER) cc_final: 0.6490 (mtp180) REVERT: TA 106 LYS cc_start: 0.7574 (tptp) cc_final: 0.7267 (ttmm) REVERT: TA 195 ILE cc_start: 0.9255 (pt) cc_final: 0.8968 (mt) REVERT: TA 216 ARG cc_start: 0.8766 (ptm-80) cc_final: 0.8495 (ptm-80) REVERT: TA 229 LEU cc_start: 0.6007 (tt) cc_final: 0.5799 (tt) REVERT: UA 88 VAL cc_start: 0.8864 (t) cc_final: 0.8596 (t) REVERT: UA 136 ASP cc_start: 0.7733 (m-30) cc_final: 0.7431 (m-30) REVERT: VA 40 ARG cc_start: 0.9028 (ttp80) cc_final: 0.8729 (ttt-90) REVERT: VA 41 GLN cc_start: 0.8984 (tm-30) cc_final: 0.8767 (pp30) REVERT: VA 84 GLN cc_start: 0.7283 (pm20) cc_final: 0.6763 (pp30) REVERT: VA 137 TYR cc_start: 0.7888 (p90) cc_final: 0.7664 (p90) REVERT: WA 154 GLU cc_start: 0.7962 (pm20) cc_final: 0.6545 (pm20) REVERT: WA 228 LEU cc_start: 0.8374 (mt) cc_final: 0.8092 (mt) REVERT: XA 122 GLU cc_start: 0.8509 (mm-30) cc_final: 0.8223 (tp30) REVERT: XA 150 ASN cc_start: 0.9138 (t0) cc_final: 0.8536 (t0) REVERT: XA 216 ARG cc_start: 0.8654 (mmm-85) cc_final: 0.8276 (mmm-85) REVERT: XA 218 LEU cc_start: 0.8510 (tt) cc_final: 0.8206 (tp) REVERT: YA 193 ASP cc_start: 0.8435 (m-30) cc_final: 0.6904 (p0) REVERT: ZA 74 ASN cc_start: 0.8430 (t0) cc_final: 0.7922 (t0) REVERT: ZA 84 GLN cc_start: 0.7563 (mm110) cc_final: 0.7233 (mm-40) REVERT: AB 41 GLN cc_start: 0.8963 (tm-30) cc_final: 0.8725 (pp30) REVERT: AB 50 ARG cc_start: 0.7066 (mmm160) cc_final: 0.6358 (mpt-90) REVERT: AB 84 GLN cc_start: 0.7371 (pm20) cc_final: 0.6793 (pp30) REVERT: AB 190 GLU cc_start: 0.8358 (tm-30) cc_final: 0.8099 (tm-30) REVERT: AB 215 MET cc_start: 0.9438 (mmm) cc_final: 0.9168 (mmm) REVERT: BB 30 GLU cc_start: 0.8123 (pp20) cc_final: 0.7803 (tm-30) REVERT: BB 187 THR cc_start: 0.8629 (m) cc_final: 0.8415 (p) REVERT: CB 63 ILE cc_start: 0.8569 (mm) cc_final: 0.8292 (mm) REVERT: CB 78 ARG cc_start: 0.8812 (mtp85) cc_final: 0.8552 (mtm-85) REVERT: CB 150 ASN cc_start: 0.8960 (t0) cc_final: 0.8474 (t0) REVERT: CB 181 GLU cc_start: 0.8056 (tp30) cc_final: 0.7810 (tp30) REVERT: DB 149 MET cc_start: 0.8629 (ppp) cc_final: 0.8413 (pmm) REVERT: DB 230 LEU cc_start: 0.6329 (pp) cc_final: 0.5908 (pp) REVERT: EB 98 THR cc_start: 0.8848 (p) cc_final: 0.8633 (t) REVERT: EB 150 ASN cc_start: 0.8852 (t0) cc_final: 0.8272 (t0) REVERT: EB 198 THR cc_start: 0.8634 (m) cc_final: 0.8292 (p) REVERT: FB 50 ARG cc_start: 0.7649 (tpt170) cc_final: 0.7443 (tpt90) REVERT: FB 122 GLU cc_start: 0.8550 (tp30) cc_final: 0.8261 (tp30) REVERT: FB 129 ASP cc_start: 0.7080 (m-30) cc_final: 0.6504 (m-30) REVERT: FB 138 GLN cc_start: 0.8607 (mm-40) cc_final: 0.8323 (mm-40) REVERT: FB 217 GLU cc_start: 0.8344 (mm-30) cc_final: 0.8107 (tm-30) REVERT: GB 22 ASN cc_start: 0.6728 (m-40) cc_final: 0.6294 (m110) REVERT: GB 35 LYS cc_start: 0.8532 (mttt) cc_final: 0.8146 (mtmt) REVERT: GB 38 LYS cc_start: 0.8684 (mttt) cc_final: 0.8257 (pttt) REVERT: GB 74 ASN cc_start: 0.8518 (t0) cc_final: 0.8001 (t0) REVERT: GB 193 ASP cc_start: 0.8438 (m-30) cc_final: 0.7391 (p0) REVERT: HB 135 GLU cc_start: 0.8354 (pt0) cc_final: 0.8087 (pp20) REVERT: HB 190 GLU cc_start: 0.8451 (tm-30) cc_final: 0.7895 (tm-30) REVERT: IB 33 VAL cc_start: 0.8601 (OUTLIER) cc_final: 0.8131 (t) REVERT: IB 37 LEU cc_start: 0.9374 (mt) cc_final: 0.8979 (pp) REVERT: IB 84 GLN cc_start: 0.6774 (pp30) cc_final: 0.6070 (tm-30) REVERT: IB 216 ARG cc_start: 0.8296 (tmm-80) cc_final: 0.7656 (ttp80) REVERT: IB 224 ASN cc_start: 0.8376 (t0) cc_final: 0.7579 (t0) outliers start: 390 outliers final: 241 residues processed: 2195 average time/residue: 0.9255 time to fit residues: 3434.7140 Evaluate side-chains 1815 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1551 time to evaluate : 8.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 156 PHE Chi-restraints excluded: chain B residue 180 VAL Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 24 HIS Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 168 LEU Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 67 CYS Chi-restraints excluded: chain D residue 145 SER Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 168 LEU Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 63 ILE Chi-restraints excluded: chain E residue 114 GLU Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain F residue 63 ILE Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 210 VAL Chi-restraints excluded: chain G residue 28 THR Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 129 ASP Chi-restraints excluded: chain G residue 156 PHE Chi-restraints excluded: chain G residue 205 VAL Chi-restraints excluded: chain H residue 147 MET Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 168 LEU Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain J residue 26 PHE Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 161 ASN Chi-restraints excluded: chain J residue 180 VAL Chi-restraints excluded: chain K residue 60 ILE Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 189 VAL Chi-restraints excluded: chain L residue 35 LYS Chi-restraints excluded: chain L residue 55 VAL Chi-restraints excluded: chain L residue 57 ASP Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain L residue 176 VAL Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 137 TYR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain N residue 56 ASN Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 102 THR Chi-restraints excluded: chain O residue 146 ASN Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain P residue 56 ASN Chi-restraints excluded: chain P residue 100 LEU Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 203 HIS Chi-restraints excluded: chain R residue 223 GLU Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain T residue 55 VAL Chi-restraints excluded: chain T residue 57 ASP Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain T residue 146 ASN Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 82 ILE Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 210 VAL Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain W residue 36 LEU Chi-restraints excluded: chain W residue 189 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 114 GLU Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain Y residue 22 ASN Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 113 LEU Chi-restraints excluded: chain Z residue 156 PHE Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain Z residue 207 ASP Chi-restraints excluded: chain AA residue 89 ASP Chi-restraints excluded: chain AA residue 91 SER Chi-restraints excluded: chain AA residue 144 ILE Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 173 THR Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 102 THR Chi-restraints excluded: chain BA residue 142 ILE Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 114 GLU Chi-restraints excluded: chain DA residue 82 ILE Chi-restraints excluded: chain EA residue 39 LEU Chi-restraints excluded: chain EA residue 86 ASP Chi-restraints excluded: chain EA residue 153 VAL Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain EA residue 196 VAL Chi-restraints excluded: chain FA residue 22 ASN Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 218 LEU Chi-restraints excluded: chain FA residue 228 LEU Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain GA residue 31 LEU Chi-restraints excluded: chain GA residue 200 SER Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 160 ILE Chi-restraints excluded: chain IA residue 22 ASN Chi-restraints excluded: chain IA residue 173 THR Chi-restraints excluded: chain IA residue 198 THR Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 113 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain JA residue 207 ASP Chi-restraints excluded: chain KA residue 39 LEU Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 144 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 173 THR Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 202 ASP Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 56 ASN Chi-restraints excluded: chain LA residue 102 THR Chi-restraints excluded: chain LA residue 142 ILE Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 196 VAL Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain MA residue 56 ASN Chi-restraints excluded: chain MA residue 67 CYS Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 57 ASP Chi-restraints excluded: chain NA residue 104 ILE Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 153 VAL Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain PA residue 159 ILE Chi-restraints excluded: chain PA residue 161 ASN Chi-restraints excluded: chain QA residue 53 LEU Chi-restraints excluded: chain QA residue 100 LEU Chi-restraints excluded: chain QA residue 142 ILE Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain RA residue 96 THR Chi-restraints excluded: chain RA residue 141 THR Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain SA residue 57 ASP Chi-restraints excluded: chain SA residue 92 VAL Chi-restraints excluded: chain SA residue 156 PHE Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 195 ILE Chi-restraints excluded: chain TA residue 33 VAL Chi-restraints excluded: chain TA residue 78 ARG Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 59 LEU Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain UA residue 206 VAL Chi-restraints excluded: chain VA residue 108 VAL Chi-restraints excluded: chain VA residue 149 MET Chi-restraints excluded: chain VA residue 226 LEU Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain WA residue 28 THR Chi-restraints excluded: chain WA residue 33 VAL Chi-restraints excluded: chain WA residue 55 VAL Chi-restraints excluded: chain WA residue 178 VAL Chi-restraints excluded: chain WA residue 193 ASP Chi-restraints excluded: chain WA residue 218 LEU Chi-restraints excluded: chain XA residue 142 ILE Chi-restraints excluded: chain XA residue 143 SER Chi-restraints excluded: chain XA residue 159 ILE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain YA residue 117 SER Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 160 ILE Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 96 THR Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain ZA residue 206 VAL Chi-restraints excluded: chain AB residue 67 CYS Chi-restraints excluded: chain AB residue 73 VAL Chi-restraints excluded: chain AB residue 149 MET Chi-restraints excluded: chain BB residue 55 VAL Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain BB residue 178 VAL Chi-restraints excluded: chain BB residue 193 ASP Chi-restraints excluded: chain CB residue 56 ASN Chi-restraints excluded: chain CB residue 86 ASP Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain CB residue 206 VAL Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain DB residue 160 ILE Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 195 ILE Chi-restraints excluded: chain EB residue 54 SER Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain FB residue 100 LEU Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 173 THR Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 141 THR Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 34 SER Chi-restraints excluded: chain HB residue 57 ASP Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 92 VAL Chi-restraints excluded: chain HB residue 227 GLU Chi-restraints excluded: chain IB residue 33 VAL Chi-restraints excluded: chain IB residue 153 VAL Chi-restraints excluded: chain IB residue 198 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1014 optimal weight: 7.9990 chunk 691 optimal weight: 0.9980 chunk 17 optimal weight: 3.9990 chunk 906 optimal weight: 7.9990 chunk 502 optimal weight: 5.9990 chunk 1039 optimal weight: 9.9990 chunk 841 optimal weight: 5.9990 chunk 1 optimal weight: 1.9990 chunk 621 optimal weight: 2.9990 chunk 1093 optimal weight: 0.9990 chunk 307 optimal weight: 5.9990 overall best weight: 2.1988 ------------------------------------------------------------------------------- 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 24 HIS ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 194 GLN M 138 GLN M 146 ASN N 41 GLN O 224 ASN R 182 ASN S 84 GLN T 194 GLN T 224 ASN W 161 ASN ** Y 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 194 GLN GA 56 ASN GA 161 ASN ** LA 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 150 ASN ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FB 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 194 GLN ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8262 moved from start: 1.3839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.098 97020 Z= 0.297 Angle : 0.697 13.245 131820 Z= 0.368 Chirality : 0.048 0.334 15960 Planarity : 0.006 0.086 16860 Dihedral : 5.374 88.185 13200 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 14.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 4.70 % Allowed : 20.72 % Favored : 74.57 % 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: 1.09 (0.07), residues: 12480 helix: 1.81 (0.08), residues: 4200 sheet: 0.60 (0.11), residues: 1440 loop : 0.14 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.003 TRPGA 214 HIS 0.008 0.001 HISFB 203 PHE 0.022 0.002 PHE Y 201 TYR 0.025 0.003 TYR T 137 ARG 0.019 0.001 ARGIA 155 *********************** 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 2196 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 1702 time to evaluate : 8.830 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: A 74 ASN cc_start: 0.9204 (t0) cc_final: 0.8854 (t0) REVERT: A 121 LYS cc_start: 0.8956 (mmmt) cc_final: 0.8508 (mtmt) REVERT: A 122 GLU cc_start: 0.8839 (tt0) cc_final: 0.8430 (tm-30) REVERT: A 129 ASP cc_start: 0.7974 (m-30) cc_final: 0.7722 (m-30) REVERT: A 190 GLU cc_start: 0.8125 (tt0) cc_final: 0.7816 (tm-30) REVERT: A 216 ARG cc_start: 0.8846 (mmm-85) cc_final: 0.8102 (tpp80) REVERT: B 122 GLU cc_start: 0.8563 (tm-30) cc_final: 0.8066 (pp20) REVERT: B 131 LYS cc_start: 0.8928 (mtmm) cc_final: 0.8338 (mtmm) REVERT: B 213 GLU cc_start: 0.8378 (pp20) cc_final: 0.8146 (pp20) REVERT: C 41 GLN cc_start: 0.8327 (pp30) cc_final: 0.7791 (pp30) REVERT: C 137 TYR cc_start: 0.7884 (p90) cc_final: 0.7627 (p90) REVERT: D 26 PHE cc_start: 0.8175 (m-80) cc_final: 0.7951 (m-10) REVERT: D 89 ASP cc_start: 0.8186 (m-30) cc_final: 0.7797 (m-30) REVERT: D 193 ASP cc_start: 0.9015 (OUTLIER) cc_final: 0.8795 (m-30) REVERT: E 137 TYR cc_start: 0.8132 (p90) cc_final: 0.7682 (p90) REVERT: E 138 GLN cc_start: 0.8736 (mm-40) cc_final: 0.8466 (mm110) REVERT: E 153 VAL cc_start: 0.9057 (t) cc_final: 0.8769 (p) REVERT: E 161 ASN cc_start: 0.9074 (m-40) cc_final: 0.8633 (p0) REVERT: E 190 GLU cc_start: 0.7424 (tm-30) cc_final: 0.7121 (tm-30) REVERT: F 122 GLU cc_start: 0.8677 (tt0) cc_final: 0.8390 (tp30) REVERT: F 125 LYS cc_start: 0.8914 (mmmt) cc_final: 0.8591 (mmtm) REVERT: F 138 GLN cc_start: 0.8845 (mm110) cc_final: 0.8420 (mm110) REVERT: F 147 MET cc_start: 0.8161 (pmm) cc_final: 0.7094 (pmm) REVERT: F 156 PHE cc_start: 0.8932 (OUTLIER) cc_final: 0.7602 (p90) REVERT: F 161 ASN cc_start: 0.8943 (m-40) cc_final: 0.8545 (p0) REVERT: F 181 GLU cc_start: 0.8231 (tp30) cc_final: 0.7995 (tp30) REVERT: F 190 GLU cc_start: 0.8099 (tt0) cc_final: 0.7829 (tm-30) REVERT: G 60 ILE cc_start: 0.9392 (OUTLIER) cc_final: 0.9097 (tp) REVERT: G 84 GLN cc_start: 0.8517 (mp10) cc_final: 0.8205 (mp10) REVERT: G 122 GLU cc_start: 0.8570 (tm-30) cc_final: 0.8067 (pp20) REVERT: G 131 LYS cc_start: 0.8004 (pttp) cc_final: 0.7774 (ptmm) REVERT: G 193 ASP cc_start: 0.8491 (m-30) cc_final: 0.7859 (p0) REVERT: H 128 ARG cc_start: 0.8788 (mmt-90) cc_final: 0.8574 (mmp80) REVERT: I 101 ILE cc_start: 0.8588 (tp) cc_final: 0.8345 (mp) REVERT: I 193 ASP cc_start: 0.8700 (OUTLIER) cc_final: 0.7589 (p0) REVERT: J 137 TYR cc_start: 0.8137 (p90) cc_final: 0.7711 (p90) REVERT: J 138 GLN cc_start: 0.8534 (mm110) cc_final: 0.8294 (mm110) REVERT: J 154 GLU cc_start: 0.8233 (pp20) cc_final: 0.7825 (pp20) REVERT: K 82 ILE cc_start: 0.8756 (OUTLIER) cc_final: 0.8415 (mm) REVERT: K 194 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8278 (mt0) REVERT: K 224 ASN cc_start: 0.8559 (t0) cc_final: 0.7544 (t0) REVERT: K 227 GLU cc_start: 0.8927 (mt-10) cc_final: 0.8511 (pt0) REVERT: L 89 ASP cc_start: 0.7701 (m-30) cc_final: 0.7486 (m-30) REVERT: L 128 ARG cc_start: 0.9079 (ptp-110) cc_final: 0.8380 (ptp-110) REVERT: L 224 ASN cc_start: 0.8123 (t0) cc_final: 0.7397 (t0) REVERT: M 41 GLN cc_start: 0.8986 (tm-30) cc_final: 0.8645 (tm-30) REVERT: M 50 ARG cc_start: 0.8271 (mmp80) cc_final: 0.7952 (mmp80) REVERT: M 150 ASN cc_start: 0.8629 (t0) cc_final: 0.8385 (t0) REVERT: M 227 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8199 (mm-30) REVERT: N 35 LYS cc_start: 0.9266 (mttt) cc_final: 0.8657 (tptt) REVERT: N 50 ARG cc_start: 0.8084 (mmp80) cc_final: 0.7839 (mmp80) REVERT: N 56 ASN cc_start: 0.7884 (OUTLIER) cc_final: 0.7564 (m110) REVERT: N 86 ASP cc_start: 0.8787 (p0) cc_final: 0.8569 (p0) REVERT: N 102 THR cc_start: 0.8345 (p) cc_final: 0.7903 (t) REVERT: N 122 GLU cc_start: 0.8945 (tp30) cc_final: 0.8630 (tp30) REVERT: N 224 ASN cc_start: 0.7766 (t0) cc_final: 0.6397 (t0) REVERT: O 224 ASN cc_start: 0.8769 (t0) cc_final: 0.6318 (p0) REVERT: O 227 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8300 (mp0) REVERT: O 230 LEU cc_start: 0.9020 (tp) cc_final: 0.8285 (tp) REVERT: P 30 GLU cc_start: 0.7898 (tp30) cc_final: 0.7677 (tp30) REVERT: P 128 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7737 (mtm110) REVERT: P 216 ARG cc_start: 0.8496 (tpp-160) cc_final: 0.8241 (tpp-160) REVERT: P 224 ASN cc_start: 0.8588 (t0) cc_final: 0.7361 (t0) REVERT: P 227 GLU cc_start: 0.8961 (mt-10) cc_final: 0.7765 (pt0) REVERT: Q 77 TRP cc_start: 0.8287 (p-90) cc_final: 0.8008 (p-90) REVERT: Q 84 GLN cc_start: 0.8800 (tm-30) cc_final: 0.8599 (tm-30) REVERT: Q 128 ARG cc_start: 0.9054 (ptp-110) cc_final: 0.8549 (mtm110) REVERT: Q 192 ASP cc_start: 0.7764 (t0) cc_final: 0.7190 (t70) REVERT: Q 224 ASN cc_start: 0.8059 (t0) cc_final: 0.7381 (t0) REVERT: R 150 ASN cc_start: 0.8796 (t0) cc_final: 0.8252 (t0) REVERT: S 35 LYS cc_start: 0.9341 (mttt) cc_final: 0.8718 (tptt) REVERT: S 56 ASN cc_start: 0.8064 (m110) cc_final: 0.7849 (m-40) REVERT: S 203 HIS cc_start: 0.7939 (t70) cc_final: 0.7688 (t70) REVERT: S 224 ASN cc_start: 0.8232 (t0) cc_final: 0.7306 (t0) REVERT: T 22 ASN cc_start: 0.8019 (m-40) cc_final: 0.7766 (m-40) REVERT: T 224 ASN cc_start: 0.8354 (t0) cc_final: 0.7814 (p0) REVERT: V 190 GLU cc_start: 0.8351 (tm-30) cc_final: 0.7691 (tm-30) REVERT: V 206 VAL cc_start: 0.8062 (t) cc_final: 0.7734 (p) REVERT: V 227 GLU cc_start: 0.8250 (mp0) cc_final: 0.7801 (mp0) REVERT: W 26 PHE cc_start: 0.7863 (m-80) cc_final: 0.7361 (m-10) REVERT: W 147 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.7731 (mpp) REVERT: X 63 ILE cc_start: 0.9676 (mm) cc_final: 0.9031 (tt) REVERT: X 84 GLN cc_start: 0.7188 (tt0) cc_final: 0.6765 (tm-30) REVERT: X 150 ASN cc_start: 0.9393 (t0) cc_final: 0.9185 (t0) REVERT: X 210 VAL cc_start: 0.9441 (m) cc_final: 0.9089 (p) REVERT: Y 38 LYS cc_start: 0.9057 (mttt) cc_final: 0.8787 (pttt) REVERT: Y 74 ASN cc_start: 0.8823 (t0) cc_final: 0.8442 (t0) REVERT: Y 86 ASP cc_start: 0.8490 (OUTLIER) cc_final: 0.8226 (p0) REVERT: Y 161 ASN cc_start: 0.9142 (m-40) cc_final: 0.8314 (p0) REVERT: Y 190 GLU cc_start: 0.7814 (tt0) cc_final: 0.7434 (tm-30) REVERT: Z 52 LYS cc_start: 0.9266 (tppt) cc_final: 0.8953 (tppt) REVERT: Z 74 ASN cc_start: 0.8108 (m-40) cc_final: 0.7886 (t0) REVERT: Z 86 ASP cc_start: 0.8723 (m-30) cc_final: 0.8496 (p0) REVERT: Z 97 PRO cc_start: 0.9185 (Cg_exo) cc_final: 0.8135 (Cg_endo) REVERT: Z 193 ASP cc_start: 0.8720 (m-30) cc_final: 0.7698 (p0) REVERT: AA 40 ARG cc_start: 0.8611 (ttp80) cc_final: 0.8365 (tmm-80) REVERT: AA 48 GLU cc_start: 0.8288 (tp30) cc_final: 0.7969 (tm-30) REVERT: AA 91 SER cc_start: 0.8954 (OUTLIER) cc_final: 0.8384 (p) REVERT: AA 147 MET cc_start: 0.7893 (ptt) cc_final: 0.7547 (ptt) REVERT: AA 216 ARG cc_start: 0.8598 (tpp-160) cc_final: 0.8384 (tpp80) REVERT: AA 224 ASN cc_start: 0.8387 (m-40) cc_final: 0.8013 (m-40) REVERT: BA 22 ASN cc_start: 0.7694 (m-40) cc_final: 0.7318 (m-40) REVERT: BA 31 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9152 (mt) REVERT: BA 35 LYS cc_start: 0.8997 (mttt) cc_final: 0.8540 (tptt) REVERT: BA 41 GLN cc_start: 0.8889 (tp40) cc_final: 0.8326 (tp-100) REVERT: BA 56 ASN cc_start: 0.7695 (OUTLIER) cc_final: 0.7437 (m110) REVERT: BA 57 ASP cc_start: 0.8661 (OUTLIER) cc_final: 0.8346 (m-30) REVERT: BA 154 GLU cc_start: 0.7925 (pp20) cc_final: 0.7080 (pp20) REVERT: BA 224 ASN cc_start: 0.8624 (t0) cc_final: 0.7812 (t0) REVERT: CA 41 GLN cc_start: 0.8718 (tp40) cc_final: 0.8156 (tm-30) REVERT: CA 97 PRO cc_start: 0.8978 (Cg_exo) cc_final: 0.8607 (Cg_endo) REVERT: CA 230 LEU cc_start: 0.9104 (tp) cc_final: 0.8803 (tp) REVERT: DA 82 ILE cc_start: 0.8503 (OUTLIER) cc_final: 0.8233 (mm) REVERT: DA 101 ILE cc_start: 0.8428 (tt) cc_final: 0.8142 (mp) REVERT: DA 128 ARG cc_start: 0.9023 (ptp-110) cc_final: 0.8461 (ptp-110) REVERT: DA 213 GLU cc_start: 0.8225 (tm-30) cc_final: 0.7967 (tm-30) REVERT: DA 216 ARG cc_start: 0.8419 (ttp80) cc_final: 0.7768 (ttp80) REVERT: DA 223 GLU cc_start: 0.8575 (tp30) cc_final: 0.8296 (mm-30) REVERT: DA 224 ASN cc_start: 0.9021 (t0) cc_final: 0.8337 (t0) REVERT: EA 31 LEU cc_start: 0.8954 (mt) cc_final: 0.8721 (mp) REVERT: EA 39 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.7976 (tp) REVERT: EA 56 ASN cc_start: 0.8157 (m-40) cc_final: 0.7666 (m-40) REVERT: EA 224 ASN cc_start: 0.8199 (m110) cc_final: 0.7300 (m-40) REVERT: FA 41 GLN cc_start: 0.8713 (pp30) cc_final: 0.8445 (pp30) REVERT: GA 26 PHE cc_start: 0.7679 (m-10) cc_final: 0.6913 (m-10) REVERT: GA 150 ASN cc_start: 0.9176 (t0) cc_final: 0.8884 (t0) REVERT: HA 40 ARG cc_start: 0.7933 (ttp-170) cc_final: 0.7578 (ptm160) REVERT: HA 60 ILE cc_start: 0.9491 (OUTLIER) cc_final: 0.9264 (mm) REVERT: HA 63 ILE cc_start: 0.9715 (mm) cc_final: 0.9077 (tt) REVERT: HA 114 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7413 (pm20) REVERT: HA 149 MET cc_start: 0.8316 (pmm) cc_final: 0.7864 (pmm) REVERT: HA 150 ASN cc_start: 0.9397 (t0) cc_final: 0.9090 (t0) REVERT: HA 198 THR cc_start: 0.9036 (m) cc_final: 0.8786 (p) REVERT: HA 210 VAL cc_start: 0.9442 (m) cc_final: 0.9106 (p) REVERT: HA 216 ARG cc_start: 0.8779 (mmm-85) cc_final: 0.8331 (mmm-85) REVERT: IA 46 SER cc_start: 0.8256 (p) cc_final: 0.7791 (p) REVERT: IA 74 ASN cc_start: 0.8909 (t0) cc_final: 0.8449 (t0) REVERT: IA 122 GLU cc_start: 0.9156 (tp30) cc_final: 0.8745 (tm-30) REVERT: IA 129 ASP cc_start: 0.7326 (m-30) cc_final: 0.6749 (m-30) REVERT: IA 190 GLU cc_start: 0.8053 (tt0) cc_final: 0.7809 (tm-30) REVERT: JA 86 ASP cc_start: 0.8668 (OUTLIER) cc_final: 0.8260 (p0) REVERT: JA 156 PHE cc_start: 0.9298 (OUTLIER) cc_final: 0.8777 (p90) REVERT: JA 193 ASP cc_start: 0.8815 (m-30) cc_final: 0.7852 (p0) REVERT: JA 207 ASP cc_start: 0.7904 (OUTLIER) cc_final: 0.7623 (m-30) REVERT: JA 216 ARG cc_start: 0.8313 (ptp-110) cc_final: 0.7990 (ptp-110) REVERT: JA 217 GLU cc_start: 0.8583 (mm-30) cc_final: 0.8121 (tp30) REVERT: JA 230 LEU cc_start: 0.8738 (tp) cc_final: 0.8473 (tt) REVERT: KA 48 GLU cc_start: 0.8311 (tp30) cc_final: 0.7927 (tp30) REVERT: KA 69 ARG cc_start: 0.8816 (mtt180) cc_final: 0.8555 (mtm-85) REVERT: KA 122 GLU cc_start: 0.9009 (tp30) cc_final: 0.8340 (tp30) REVERT: KA 134 PRO cc_start: 0.9062 (Cg_exo) cc_final: 0.8686 (Cg_endo) REVERT: KA 224 ASN cc_start: 0.8072 (m-40) cc_final: 0.7589 (t0) REVERT: LA 22 ASN cc_start: 0.7930 (m-40) cc_final: 0.7623 (m-40) REVERT: LA 45 SER cc_start: 0.8876 (m) cc_final: 0.8480 (p) REVERT: LA 74 ASN cc_start: 0.9357 (t0) cc_final: 0.9085 (t0) REVERT: LA 224 ASN cc_start: 0.8606 (t0) cc_final: 0.7094 (t0) REVERT: MA 41 GLN cc_start: 0.8799 (tp40) cc_final: 0.8411 (tm-30) REVERT: MA 67 CYS cc_start: 0.8191 (OUTLIER) cc_final: 0.7632 (p) REVERT: MA 111 LYS cc_start: 0.8888 (OUTLIER) cc_final: 0.8619 (mmmm) REVERT: MA 190 GLU cc_start: 0.8216 (tm-30) cc_final: 0.7882 (tm-30) REVERT: NA 30 GLU cc_start: 0.8084 (pp20) cc_final: 0.7877 (pp20) REVERT: NA 52 LYS cc_start: 0.9075 (mmmt) cc_final: 0.8826 (mmmt) REVERT: NA 60 ILE cc_start: 0.9014 (OUTLIER) cc_final: 0.8763 (tp) REVERT: NA 128 ARG cc_start: 0.9036 (ptp-110) cc_final: 0.8271 (ptp-110) REVERT: NA 216 ARG cc_start: 0.8423 (ttp80) cc_final: 0.7863 (ttp80) REVERT: NA 224 ASN cc_start: 0.8516 (t0) cc_final: 0.7456 (t0) REVERT: NA 227 GLU cc_start: 0.8840 (mt-10) cc_final: 0.8498 (mt-10) REVERT: OA 224 ASN cc_start: 0.8249 (m110) cc_final: 0.7283 (m-40) REVERT: PA 54 SER cc_start: 0.9012 (OUTLIER) cc_final: 0.8797 (p) REVERT: PA 84 GLN cc_start: 0.7884 (tt0) cc_final: 0.7523 (tm-30) REVERT: PA 138 GLN cc_start: 0.6749 (pm20) cc_final: 0.6439 (pm20) REVERT: PA 150 ASN cc_start: 0.9111 (t0) cc_final: 0.8443 (t0) REVERT: QA 122 GLU cc_start: 0.8609 (tp30) cc_final: 0.8237 (tp30) REVERT: QA 134 PRO cc_start: 0.9209 (Cg_exo) cc_final: 0.8922 (Cg_endo) REVERT: QA 138 GLN cc_start: 0.8839 (mm-40) cc_final: 0.8113 (mm110) REVERT: QA 160 ILE cc_start: 0.8958 (OUTLIER) cc_final: 0.8607 (pt) REVERT: QA 190 GLU cc_start: 0.8396 (mm-30) cc_final: 0.8099 (mm-30) REVERT: QA 207 ASP cc_start: 0.8314 (t0) cc_final: 0.8058 (t70) REVERT: QA 210 VAL cc_start: 0.9293 (m) cc_final: 0.9089 (p) REVERT: RA 24 HIS cc_start: 0.8429 (OUTLIER) cc_final: 0.7763 (m170) REVERT: RA 57 ASP cc_start: 0.8470 (m-30) cc_final: 0.8147 (m-30) REVERT: RA 74 ASN cc_start: 0.9315 (t0) cc_final: 0.9051 (t0) REVERT: RA 224 ASN cc_start: 0.8466 (t0) cc_final: 0.6712 (t0) REVERT: RA 227 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.6793 (pm20) REVERT: SA 59 LEU cc_start: 0.9494 (mt) cc_final: 0.9235 (mm) REVERT: TA 33 VAL cc_start: 0.8956 (OUTLIER) cc_final: 0.8478 (t) REVERT: TA 37 LEU cc_start: 0.9158 (mt) cc_final: 0.8631 (pp) REVERT: TA 84 GLN cc_start: 0.7463 (tt0) cc_final: 0.7249 (tm-30) REVERT: TA 150 ASN cc_start: 0.9090 (OUTLIER) cc_final: 0.8855 (p0) REVERT: TA 216 ARG cc_start: 0.8997 (ptm-80) cc_final: 0.8239 (ptm-80) REVERT: UA 59 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8842 (mp) REVERT: VA 37 LEU cc_start: 0.9308 (mt) cc_final: 0.9103 (mp) REVERT: VA 52 LYS cc_start: 0.9162 (mmmt) cc_final: 0.8823 (mmmt) REVERT: VA 84 GLN cc_start: 0.7868 (pm20) cc_final: 0.7422 (pp30) REVERT: VA 85 PHE cc_start: 0.7796 (m-80) cc_final: 0.7583 (m-80) REVERT: VA 108 VAL cc_start: 0.8428 (OUTLIER) cc_final: 0.8222 (t) REVERT: VA 190 GLU cc_start: 0.8013 (tm-30) cc_final: 0.7642 (tm-30) REVERT: VA 215 MET cc_start: 0.9294 (mmm) cc_final: 0.9028 (mmm) REVERT: WA 84 GLN cc_start: 0.7823 (tt0) cc_final: 0.7608 (tm-30) REVERT: WA 216 ARG cc_start: 0.8318 (ttp80) cc_final: 0.7832 (ttp80) REVERT: XA 25 PHE cc_start: 0.9035 (OUTLIER) cc_final: 0.8823 (p90) REVERT: XA 50 ARG cc_start: 0.7781 (mtm110) cc_final: 0.7536 (mtm110) REVERT: XA 122 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8705 (tp30) REVERT: XA 128 ARG cc_start: 0.7657 (ptp-110) cc_final: 0.7148 (ptp-110) REVERT: XA 138 GLN cc_start: 0.7453 (mm-40) cc_final: 0.7088 (mm-40) REVERT: XA 150 ASN cc_start: 0.9290 (t0) cc_final: 0.8825 (t0) REVERT: XA 190 GLU cc_start: 0.8071 (mm-30) cc_final: 0.7780 (mm-30) REVERT: XA 216 ARG cc_start: 0.8823 (mmm-85) cc_final: 0.8340 (mmm-85) REVERT: YA 216 ARG cc_start: 0.8825 (mmm160) cc_final: 0.8587 (mmm160) REVERT: ZA 40 ARG cc_start: 0.8522 (ttt90) cc_final: 0.8159 (ttt90) REVERT: ZA 59 LEU cc_start: 0.9210 (pp) cc_final: 0.8903 (mp) REVERT: ZA 84 GLN cc_start: 0.7939 (mm110) cc_final: 0.7638 (mm110) REVERT: ZA 96 THR cc_start: 0.8474 (OUTLIER) cc_final: 0.8134 (t) REVERT: ZA 216 ARG cc_start: 0.8370 (tpp-160) cc_final: 0.8153 (tpm170) REVERT: AB 37 LEU cc_start: 0.9163 (mt) cc_final: 0.8930 (mp) REVERT: AB 84 GLN cc_start: 0.7852 (pm20) cc_final: 0.7488 (pp30) REVERT: AB 108 VAL cc_start: 0.8475 (OUTLIER) cc_final: 0.8197 (t) REVERT: AB 190 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7896 (tm-30) REVERT: AB 216 ARG cc_start: 0.8152 (ttp80) cc_final: 0.7797 (ttp80) REVERT: BB 37 LEU cc_start: 0.8961 (pp) cc_final: 0.8627 (pt) REVERT: BB 84 GLN cc_start: 0.7681 (tt0) cc_final: 0.7307 (tm-30) REVERT: BB 150 ASN cc_start: 0.8896 (t0) cc_final: 0.8486 (t0) REVERT: BB 216 ARG cc_start: 0.8096 (ttp80) cc_final: 0.7856 (ttp80) REVERT: CB 25 PHE cc_start: 0.9067 (OUTLIER) cc_final: 0.8780 (p90) REVERT: CB 69 ARG cc_start: 0.8580 (ttm110) cc_final: 0.8370 (ttm110) REVERT: CB 98 THR cc_start: 0.9009 (p) cc_final: 0.8761 (t) REVERT: CB 128 ARG cc_start: 0.7674 (ptp-110) cc_final: 0.7147 (ptp-110) REVERT: CB 138 GLN cc_start: 0.7593 (mm110) cc_final: 0.6972 (mm-40) REVERT: CB 150 ASN cc_start: 0.9195 (t0) cc_final: 0.8828 (t0) REVERT: DB 149 MET cc_start: 0.8796 (ppp) cc_final: 0.8517 (pmm) REVERT: DB 216 ARG cc_start: 0.8841 (mmm160) cc_final: 0.8608 (mmm160) REVERT: DB 230 LEU cc_start: 0.7145 (pp) cc_final: 0.6860 (pp) REVERT: EB 40 ARG cc_start: 0.8235 (ttp-170) cc_final: 0.7636 (ptm160) REVERT: EB 77 TRP cc_start: 0.8280 (p-90) cc_final: 0.8062 (p-90) REVERT: EB 98 THR cc_start: 0.9080 (p) cc_final: 0.8808 (t) REVERT: EB 150 ASN cc_start: 0.9147 (t0) cc_final: 0.8204 (t0) REVERT: EB 216 ARG cc_start: 0.8396 (ttp80) cc_final: 0.8157 (ttp80) REVERT: FB 30 GLU cc_start: 0.8711 (pm20) cc_final: 0.8462 (pm20) REVERT: FB 50 ARG cc_start: 0.7892 (tpt170) cc_final: 0.7516 (tpt90) REVERT: FB 122 GLU cc_start: 0.8642 (tp30) cc_final: 0.8297 (tp30) REVERT: FB 134 PRO cc_start: 0.9335 (Cg_exo) cc_final: 0.8954 (Cg_endo) REVERT: FB 138 GLN cc_start: 0.8831 (mm-40) cc_final: 0.8435 (mm-40) REVERT: FB 160 ILE cc_start: 0.8914 (OUTLIER) cc_final: 0.8620 (mm) REVERT: FB 173 THR cc_start: 0.9355 (OUTLIER) cc_final: 0.8923 (m) REVERT: FB 190 GLU cc_start: 0.8404 (mm-30) cc_final: 0.8047 (mm-30) REVERT: FB 216 ARG cc_start: 0.9095 (mmm160) cc_final: 0.8761 (tpp-160) REVERT: FB 224 ASN cc_start: 0.8274 (m-40) cc_final: 0.7225 (t0) REVERT: GB 57 ASP cc_start: 0.8624 (m-30) cc_final: 0.8145 (m-30) REVERT: HB 77 TRP cc_start: 0.8369 (OUTLIER) cc_final: 0.8130 (t60) REVERT: HB 190 GLU cc_start: 0.8350 (tm-30) cc_final: 0.7934 (tm-30) REVERT: IB 33 VAL cc_start: 0.8984 (OUTLIER) cc_final: 0.8636 (m) REVERT: IB 52 LYS cc_start: 0.9381 (tppt) cc_final: 0.9003 (tppt) REVERT: IB 84 GLN cc_start: 0.6517 (pp30) cc_final: 0.6270 (tm-30) REVERT: IB 213 GLU cc_start: 0.8523 (tm-30) cc_final: 0.8291 (tm-30) REVERT: IB 224 ASN cc_start: 0.8491 (t0) cc_final: 0.7942 (t0) outliers start: 494 outliers final: 295 residues processed: 2073 average time/residue: 0.9091 time to fit residues: 3144.1236 Evaluate side-chains 1650 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1315 time to evaluate : 8.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain A residue 198 THR Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 168 LEU Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 198 THR Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 63 ILE Chi-restraints excluded: chain D residue 67 CYS Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain D residue 210 VAL Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 86 ASP Chi-restraints excluded: chain E residue 144 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 195 ILE Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 178 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain F residue 210 VAL Chi-restraints excluded: chain G residue 60 ILE Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 121 LYS Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain H residue 147 MET Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain I residue 218 LEU Chi-restraints excluded: chain J residue 31 LEU Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 94 VAL Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 180 VAL Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain K residue 55 VAL Chi-restraints excluded: chain K residue 65 VAL Chi-restraints excluded: chain K residue 82 ILE Chi-restraints excluded: chain K residue 90 VAL Chi-restraints excluded: chain K residue 189 VAL Chi-restraints excluded: chain K residue 194 GLN Chi-restraints excluded: chain L residue 43 LEU Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 119 THR Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain N residue 56 ASN Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 146 ASN Chi-restraints excluded: chain N residue 196 VAL Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 45 SER Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 168 LEU Chi-restraints excluded: chain O residue 193 ASP Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain P residue 55 VAL Chi-restraints excluded: chain P residue 128 ARG Chi-restraints excluded: chain Q residue 57 ASP Chi-restraints excluded: chain Q residue 88 VAL Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 137 TYR Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 223 GLU Chi-restraints excluded: chain S residue 84 GLN Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 57 ASP Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 168 LEU Chi-restraints excluded: chain T residue 193 ASP Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain V residue 22 ASN Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 216 ARG Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 36 LEU Chi-restraints excluded: chain W residue 147 MET Chi-restraints excluded: chain W residue 154 GLU Chi-restraints excluded: chain W residue 189 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 160 ILE Chi-restraints excluded: chain X residue 193 ASP Chi-restraints excluded: chain Y residue 60 ILE Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 96 THR Chi-restraints excluded: chain Z residue 113 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain Z residue 207 ASP Chi-restraints excluded: chain AA residue 43 LEU Chi-restraints excluded: chain AA residue 89 ASP Chi-restraints excluded: chain AA residue 91 SER Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 193 ASP Chi-restraints excluded: chain BA residue 31 LEU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 57 ASP Chi-restraints excluded: chain BA residue 102 THR Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain BA residue 228 LEU Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 63 ILE Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 113 LEU Chi-restraints excluded: chain CA residue 144 ILE Chi-restraints excluded: chain CA residue 198 THR Chi-restraints excluded: chain CA residue 224 ASN Chi-restraints excluded: chain DA residue 30 GLU Chi-restraints excluded: chain DA residue 82 ILE Chi-restraints excluded: chain EA residue 39 LEU Chi-restraints excluded: chain EA residue 59 LEU Chi-restraints excluded: chain EA residue 86 ASP Chi-restraints excluded: chain EA residue 142 ILE Chi-restraints excluded: chain EA residue 196 VAL Chi-restraints excluded: chain FA residue 22 ASN Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 198 THR Chi-restraints excluded: chain GA residue 22 ASN Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain GA residue 128 ARG Chi-restraints excluded: chain GA residue 189 VAL Chi-restraints excluded: chain GA residue 218 LEU Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 60 ILE Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 86 ASP Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 142 ILE Chi-restraints excluded: chain HA residue 170 VAL Chi-restraints excluded: chain HA residue 192 ASP Chi-restraints excluded: chain IA residue 24 HIS Chi-restraints excluded: chain IA residue 195 ILE Chi-restraints excluded: chain IA residue 198 THR Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 28 THR Chi-restraints excluded: chain JA residue 86 ASP Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 113 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain JA residue 192 ASP Chi-restraints excluded: chain JA residue 207 ASP Chi-restraints excluded: chain KA residue 39 LEU Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 142 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 56 ASN Chi-restraints excluded: chain LA residue 102 THR Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain MA residue 22 ASN Chi-restraints excluded: chain MA residue 56 ASN Chi-restraints excluded: chain MA residue 63 ILE Chi-restraints excluded: chain MA residue 67 CYS Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 104 ILE Chi-restraints excluded: chain MA residue 111 LYS Chi-restraints excluded: chain MA residue 144 ILE Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 198 THR Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 60 ILE Chi-restraints excluded: chain NA residue 193 ASP Chi-restraints excluded: chain NA residue 196 VAL Chi-restraints excluded: chain OA residue 57 ASP Chi-restraints excluded: chain OA residue 81 VAL Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 137 TYR Chi-restraints excluded: chain OA residue 178 VAL Chi-restraints excluded: chain OA residue 193 ASP Chi-restraints excluded: chain OA residue 196 VAL Chi-restraints excluded: chain PA residue 46 SER Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain PA residue 193 ASP Chi-restraints excluded: chain QA residue 25 PHE Chi-restraints excluded: chain QA residue 96 THR Chi-restraints excluded: chain QA residue 136 ASP Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain QA residue 170 VAL Chi-restraints excluded: chain RA residue 24 HIS Chi-restraints excluded: chain RA residue 39 LEU Chi-restraints excluded: chain RA residue 96 THR Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain RA residue 227 GLU Chi-restraints excluded: chain SA residue 57 ASP Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 92 VAL Chi-restraints excluded: chain SA residue 156 PHE Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 193 ASP Chi-restraints excluded: chain SA residue 196 VAL Chi-restraints excluded: chain TA residue 33 VAL Chi-restraints excluded: chain TA residue 78 ARG Chi-restraints excluded: chain TA residue 145 SER Chi-restraints excluded: chain TA residue 150 ASN Chi-restraints excluded: chain TA residue 193 ASP Chi-restraints excluded: chain TA residue 218 LEU Chi-restraints excluded: chain TA residue 222 VAL Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 59 LEU Chi-restraints excluded: chain UA residue 73 VAL Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain UA residue 206 VAL Chi-restraints excluded: chain VA residue 108 VAL Chi-restraints excluded: chain VA residue 149 MET Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain VA residue 218 LEU Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain WA residue 28 THR Chi-restraints excluded: chain WA residue 33 VAL Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 53 LEU Chi-restraints excluded: chain XA residue 86 ASP Chi-restraints excluded: chain XA residue 142 ILE Chi-restraints excluded: chain XA residue 159 ILE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain XA residue 196 VAL Chi-restraints excluded: chain XA residue 206 VAL Chi-restraints excluded: chain YA residue 48 GLU Chi-restraints excluded: chain YA residue 142 ILE Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 96 THR Chi-restraints excluded: chain ZA residue 105 VAL Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 170 VAL Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain AB residue 67 CYS Chi-restraints excluded: chain AB residue 108 VAL Chi-restraints excluded: chain AB residue 149 MET Chi-restraints excluded: chain AB residue 198 THR Chi-restraints excluded: chain AB residue 229 LEU Chi-restraints excluded: chain BB residue 55 VAL Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain BB residue 193 ASP Chi-restraints excluded: chain BB residue 200 SER Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 86 ASP Chi-restraints excluded: chain CB residue 142 ILE Chi-restraints excluded: chain CB residue 159 ILE Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain DB residue 48 GLU Chi-restraints excluded: chain DB residue 142 ILE Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 221 VAL Chi-restraints excluded: chain EB residue 46 SER Chi-restraints excluded: chain EB residue 94 VAL Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain EB residue 193 ASP Chi-restraints excluded: chain FB residue 96 THR Chi-restraints excluded: chain FB residue 117 SER Chi-restraints excluded: chain FB residue 136 ASP Chi-restraints excluded: chain FB residue 142 ILE Chi-restraints excluded: chain FB residue 160 ILE Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 173 THR Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 39 LEU Chi-restraints excluded: chain GB residue 43 LEU Chi-restraints excluded: chain GB residue 96 THR Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 77 TRP Chi-restraints excluded: chain HB residue 156 PHE Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 198 THR Chi-restraints excluded: chain HB residue 200 SER Chi-restraints excluded: chain HB residue 227 GLU Chi-restraints excluded: chain IB residue 33 VAL Chi-restraints excluded: chain IB residue 60 ILE Chi-restraints excluded: chain IB residue 145 SER Chi-restraints excluded: chain IB residue 153 VAL Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 409 optimal weight: 1.9990 chunk 1096 optimal weight: 9.9990 chunk 240 optimal weight: 5.9990 chunk 715 optimal weight: 1.9990 chunk 300 optimal weight: 2.9990 chunk 1219 optimal weight: 3.9990 chunk 1012 optimal weight: 0.4980 chunk 564 optimal weight: 8.9990 chunk 101 optimal weight: 7.9990 chunk 403 optimal weight: 0.7980 chunk 640 optimal weight: 2.9990 overall best weight: 1.6586 ------------------------------------------------------------------------------- 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** ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 164 GLN G 161 ASN ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 161 ASN ** J 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 161 ASN N 84 GLN N 224 ASN O 150 ASN ** P 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 56 ASN R 182 ASN S 84 GLN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 74 ASN ** EA 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 84 GLN ** LA 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 84 GLN OA 56 ASN QA 224 ASN SA 84 GLN ** TA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 150 ASN UA 22 ASN UA 138 GLN ** VA 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** ZA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 161 ASN ** CB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 224 ASN ** FB 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 22 ASN ** HB 74 ASN ** 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: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8295 moved from start: 1.4535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 97020 Z= 0.228 Angle : 0.639 11.291 131820 Z= 0.330 Chirality : 0.046 0.241 15960 Planarity : 0.005 0.075 16860 Dihedral : 5.085 84.671 13200 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 13.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 3.90 % Allowed : 22.24 % Favored : 73.87 % 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: 1.23 (0.07), residues: 12480 helix: 2.02 (0.08), residues: 4200 sheet: 0.67 (0.11), residues: 1440 loop : 0.15 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP V 77 HIS 0.004 0.001 HIS Z 24 PHE 0.023 0.002 PHE L 58 TYR 0.027 0.002 TYRSA 51 ARG 0.017 0.001 ARG T 128 *********************** 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 1937 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 1528 time to evaluate : 8.899 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: A 74 ASN cc_start: 0.9265 (t0) cc_final: 0.8931 (t0) REVERT: A 121 LYS cc_start: 0.8978 (mmmt) cc_final: 0.8660 (mtmt) REVERT: A 122 GLU cc_start: 0.8765 (tt0) cc_final: 0.8445 (tm-30) REVERT: A 129 ASP cc_start: 0.7953 (m-30) cc_final: 0.7700 (m-30) REVERT: A 138 GLN cc_start: 0.8678 (mm110) cc_final: 0.8349 (mm110) REVERT: A 190 GLU cc_start: 0.8087 (tt0) cc_final: 0.7864 (tm-30) REVERT: A 207 ASP cc_start: 0.8195 (t70) cc_final: 0.7990 (t70) REVERT: A 217 GLU cc_start: 0.8711 (mm-30) cc_final: 0.8487 (mm-30) REVERT: B 22 ASN cc_start: 0.7356 (m-40) cc_final: 0.7017 (m-40) REVERT: B 216 ARG cc_start: 0.8574 (mtp85) cc_final: 0.7872 (tpp-160) REVERT: C 41 GLN cc_start: 0.8425 (pp30) cc_final: 0.7938 (pp30) REVERT: C 168 LEU cc_start: 0.8637 (OUTLIER) cc_final: 0.8259 (tp) REVERT: C 190 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7704 (tm-30) REVERT: C 224 ASN cc_start: 0.8740 (m-40) cc_final: 0.8463 (t0) REVERT: D 26 PHE cc_start: 0.8261 (m-80) cc_final: 0.8012 (m-10) REVERT: D 193 ASP cc_start: 0.8670 (OUTLIER) cc_final: 0.8072 (p0) REVERT: D 216 ARG cc_start: 0.8911 (ptm-80) cc_final: 0.8499 (ptm-80) REVERT: E 69 ARG cc_start: 0.9036 (tpp80) cc_final: 0.8780 (tpp80) REVERT: E 137 TYR cc_start: 0.8170 (p90) cc_final: 0.7764 (p90) REVERT: E 138 GLN cc_start: 0.8802 (mm-40) cc_final: 0.8592 (mm110) REVERT: E 153 VAL cc_start: 0.9000 (t) cc_final: 0.8690 (p) REVERT: E 215 MET cc_start: 0.8042 (OUTLIER) cc_final: 0.7657 (tmm) REVERT: F 136 ASP cc_start: 0.7531 (m-30) cc_final: 0.7331 (m-30) REVERT: F 138 GLN cc_start: 0.8727 (mm110) cc_final: 0.8406 (mm110) REVERT: F 156 PHE cc_start: 0.8835 (OUTLIER) cc_final: 0.7585 (p90) REVERT: F 161 ASN cc_start: 0.8886 (m-40) cc_final: 0.8550 (p0) REVERT: G 84 GLN cc_start: 0.8477 (mp10) cc_final: 0.8185 (mp10) REVERT: G 122 GLU cc_start: 0.8286 (tm-30) cc_final: 0.7779 (pp20) REVERT: G 129 ASP cc_start: 0.6724 (OUTLIER) cc_final: 0.5677 (p0) REVERT: G 193 ASP cc_start: 0.8387 (m-30) cc_final: 0.7734 (p0) REVERT: G 216 ARG cc_start: 0.8437 (mtp85) cc_final: 0.8057 (tpt170) REVERT: H 129 ASP cc_start: 0.7586 (OUTLIER) cc_final: 0.7356 (p0) REVERT: H 192 ASP cc_start: 0.8571 (t0) cc_final: 0.8298 (t0) REVERT: H 216 ARG cc_start: 0.7906 (ttm-80) cc_final: 0.7672 (tpp-160) REVERT: I 59 LEU cc_start: 0.9554 (OUTLIER) cc_final: 0.9061 (mm) REVERT: I 154 GLU cc_start: 0.8422 (pp20) cc_final: 0.8135 (pp20) REVERT: I 161 ASN cc_start: 0.9078 (OUTLIER) cc_final: 0.8836 (p0) REVERT: I 193 ASP cc_start: 0.8689 (OUTLIER) cc_final: 0.7769 (p0) REVERT: I 224 ASN cc_start: 0.8458 (m-40) cc_final: 0.8083 (m-40) REVERT: J 46 SER cc_start: 0.9056 (OUTLIER) cc_final: 0.8562 (t) REVERT: J 137 TYR cc_start: 0.8028 (p90) cc_final: 0.7553 (p90) REVERT: J 190 GLU cc_start: 0.7884 (tp30) cc_final: 0.7328 (tm-30) REVERT: J 216 ARG cc_start: 0.8778 (mmm-85) cc_final: 0.8528 (mmm-85) REVERT: J 223 GLU cc_start: 0.8448 (tm-30) cc_final: 0.8086 (tm-30) REVERT: K 55 VAL cc_start: 0.9137 (t) cc_final: 0.8860 (t) REVERT: K 224 ASN cc_start: 0.8476 (t0) cc_final: 0.7225 (t0) REVERT: K 227 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8766 (mt-10) REVERT: L 41 GLN cc_start: 0.9468 (tm-30) cc_final: 0.9208 (tm-30) REVERT: L 84 GLN cc_start: 0.8087 (tm-30) cc_final: 0.7882 (tm-30) REVERT: L 128 ARG cc_start: 0.9053 (ptp-110) cc_final: 0.8392 (ptp-110) REVERT: L 224 ASN cc_start: 0.8277 (t0) cc_final: 0.7655 (t0) REVERT: M 40 ARG cc_start: 0.8449 (tmm-80) cc_final: 0.8192 (tmm-80) REVERT: M 57 ASP cc_start: 0.7820 (OUTLIER) cc_final: 0.7278 (t0) REVERT: M 150 ASN cc_start: 0.8673 (t0) cc_final: 0.8331 (t0) REVERT: N 35 LYS cc_start: 0.9223 (mttt) cc_final: 0.8504 (tptt) REVERT: N 51 TYR cc_start: 0.8994 (p90) cc_final: 0.8756 (p90) REVERT: N 102 THR cc_start: 0.8617 (p) cc_final: 0.8128 (t) REVERT: N 122 GLU cc_start: 0.8871 (tp30) cc_final: 0.8585 (tp30) REVERT: N 203 HIS cc_start: 0.7844 (t70) cc_final: 0.7607 (t70) REVERT: N 224 ASN cc_start: 0.8355 (t0) cc_final: 0.7612 (t0) REVERT: O 190 GLU cc_start: 0.8477 (tp30) cc_final: 0.7923 (tp30) REVERT: O 216 ARG cc_start: 0.8080 (tpp-160) cc_final: 0.7429 (tpp-160) REVERT: O 224 ASN cc_start: 0.8488 (t0) cc_final: 0.6242 (t0) REVERT: O 227 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8656 (mp0) REVERT: O 230 LEU cc_start: 0.8870 (tp) cc_final: 0.8617 (tp) REVERT: P 30 GLU cc_start: 0.7798 (tp30) cc_final: 0.7579 (tp30) REVERT: P 50 ARG cc_start: 0.7134 (mmp80) cc_final: 0.6530 (mmp-170) REVERT: P 216 ARG cc_start: 0.8395 (tpp-160) cc_final: 0.8074 (tpp-160) REVERT: P 224 ASN cc_start: 0.8598 (t0) cc_final: 0.7082 (t0) REVERT: P 227 GLU cc_start: 0.9063 (mt-10) cc_final: 0.8209 (pt0) REVERT: Q 41 GLN cc_start: 0.9421 (tm-30) cc_final: 0.9158 (tm-30) REVERT: Q 77 TRP cc_start: 0.8293 (p-90) cc_final: 0.7990 (p-90) REVERT: Q 83 ARG cc_start: 0.8632 (tpt-90) cc_final: 0.8266 (tmt-80) REVERT: Q 84 GLN cc_start: 0.8446 (tm-30) cc_final: 0.7891 (tm-30) REVERT: Q 128 ARG cc_start: 0.8934 (ptp-110) cc_final: 0.8475 (mtm110) REVERT: Q 192 ASP cc_start: 0.7535 (t0) cc_final: 0.7106 (t0) REVERT: Q 216 ARG cc_start: 0.8445 (tpp-160) cc_final: 0.7958 (tpp-160) REVERT: Q 224 ASN cc_start: 0.8310 (t0) cc_final: 0.7671 (t0) REVERT: R 40 ARG cc_start: 0.8656 (tmm-80) cc_final: 0.8395 (tmm-80) REVERT: R 50 ARG cc_start: 0.8417 (mmp80) cc_final: 0.8212 (mmp80) REVERT: R 147 MET cc_start: 0.7935 (ptt) cc_final: 0.7341 (ptp) REVERT: R 150 ASN cc_start: 0.8781 (t0) cc_final: 0.8265 (t0) REVERT: R 224 ASN cc_start: 0.7705 (t0) cc_final: 0.7352 (t0) REVERT: S 35 LYS cc_start: 0.9333 (mttt) cc_final: 0.8610 (tptt) REVERT: S 150 ASN cc_start: 0.8906 (t0) cc_final: 0.8414 (t0) REVERT: S 203 HIS cc_start: 0.7888 (t70) cc_final: 0.7635 (t70) REVERT: S 224 ASN cc_start: 0.8505 (t0) cc_final: 0.7678 (t0) REVERT: T 22 ASN cc_start: 0.7963 (m-40) cc_final: 0.7674 (m-40) REVERT: T 128 ARG cc_start: 0.8034 (ptp-110) cc_final: 0.7826 (mtm110) REVERT: T 224 ASN cc_start: 0.8278 (t0) cc_final: 0.5277 (p0) REVERT: T 227 GLU cc_start: 0.8973 (mt-10) cc_final: 0.8264 (mp0) REVERT: V 190 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7419 (tm-30) REVERT: V 206 VAL cc_start: 0.8276 (t) cc_final: 0.7935 (p) REVERT: V 227 GLU cc_start: 0.8252 (mp0) cc_final: 0.7821 (mp0) REVERT: W 26 PHE cc_start: 0.7950 (m-80) cc_final: 0.7481 (m-10) REVERT: W 63 ILE cc_start: 0.8239 (tp) cc_final: 0.8006 (tp) REVERT: W 128 ARG cc_start: 0.8955 (ptp-110) cc_final: 0.8402 (mtm-85) REVERT: W 193 ASP cc_start: 0.8539 (OUTLIER) cc_final: 0.7502 (p0) REVERT: W 216 ARG cc_start: 0.8565 (ttm-80) cc_final: 0.8233 (ttm-80) REVERT: X 63 ILE cc_start: 0.9668 (mm) cc_final: 0.9087 (tt) REVERT: X 84 GLN cc_start: 0.7467 (tt0) cc_final: 0.7015 (tm-30) REVERT: X 190 GLU cc_start: 0.8047 (tp30) cc_final: 0.7296 (tm-30) REVERT: Y 38 LYS cc_start: 0.9057 (mttt) cc_final: 0.8784 (pttt) REVERT: Y 74 ASN cc_start: 0.8888 (t0) cc_final: 0.8421 (t0) REVERT: Y 161 ASN cc_start: 0.9079 (m-40) cc_final: 0.8393 (p0) REVERT: Y 190 GLU cc_start: 0.7763 (tt0) cc_final: 0.7476 (tm-30) REVERT: Y 216 ARG cc_start: 0.8818 (mmm-85) cc_final: 0.8548 (mmp80) REVERT: Z 52 LYS cc_start: 0.9290 (tppt) cc_final: 0.9014 (tppt) REVERT: Z 57 ASP cc_start: 0.8905 (m-30) cc_final: 0.8272 (m-30) REVERT: Z 129 ASP cc_start: 0.8811 (t70) cc_final: 0.8427 (p0) REVERT: Z 131 LYS cc_start: 0.9175 (mtmm) cc_final: 0.8868 (ptpp) REVERT: Z 147 MET cc_start: 0.8320 (mmm) cc_final: 0.7821 (mtt) REVERT: Z 193 ASP cc_start: 0.8746 (m-30) cc_final: 0.7751 (p0) REVERT: Z 198 THR cc_start: 0.8311 (m) cc_final: 0.7501 (p) REVERT: Z 207 ASP cc_start: 0.8035 (OUTLIER) cc_final: 0.7748 (m-30) REVERT: Z 224 ASN cc_start: 0.9110 (OUTLIER) cc_final: 0.8902 (p0) REVERT: AA 40 ARG cc_start: 0.8623 (ttp80) cc_final: 0.8412 (tmm-80) REVERT: AA 41 GLN cc_start: 0.9075 (tp-100) cc_final: 0.8398 (tm-30) REVERT: AA 63 ILE cc_start: 0.9595 (mm) cc_final: 0.9191 (tt) REVERT: AA 91 SER cc_start: 0.8925 (OUTLIER) cc_final: 0.8161 (p) REVERT: AA 190 GLU cc_start: 0.8462 (tp30) cc_final: 0.7908 (tm-30) REVERT: AA 216 ARG cc_start: 0.8441 (tpp-160) cc_final: 0.8134 (tpp80) REVERT: BA 22 ASN cc_start: 0.8130 (m-40) cc_final: 0.7786 (m-40) REVERT: BA 41 GLN cc_start: 0.8910 (tp40) cc_final: 0.8579 (tp-100) REVERT: BA 56 ASN cc_start: 0.7936 (OUTLIER) cc_final: 0.6946 (m-40) REVERT: BA 57 ASP cc_start: 0.8538 (OUTLIER) cc_final: 0.8261 (m-30) REVERT: BA 215 MET cc_start: 0.9130 (mmp) cc_final: 0.8918 (mmp) REVERT: BA 224 ASN cc_start: 0.8594 (t0) cc_final: 0.7677 (t0) REVERT: CA 41 GLN cc_start: 0.8768 (tp40) cc_final: 0.8382 (tm-30) REVERT: CA 224 ASN cc_start: 0.8869 (OUTLIER) cc_final: 0.6093 (p0) REVERT: CA 226 LEU cc_start: 0.8225 (mt) cc_final: 0.7970 (mt) REVERT: CA 227 GLU cc_start: 0.8736 (mm-30) cc_final: 0.7915 (mp0) REVERT: DA 52 LYS cc_start: 0.9061 (mmmt) cc_final: 0.8833 (tppt) REVERT: DA 82 ILE cc_start: 0.8724 (OUTLIER) cc_final: 0.8508 (mm) REVERT: DA 215 MET cc_start: 0.9215 (mmm) cc_final: 0.8910 (mmm) REVERT: DA 223 GLU cc_start: 0.8618 (tp30) cc_final: 0.8389 (mm-30) REVERT: DA 224 ASN cc_start: 0.8559 (t0) cc_final: 0.8029 (t0) REVERT: DA 227 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8396 (mm-30) REVERT: EA 39 LEU cc_start: 0.8476 (OUTLIER) cc_final: 0.8141 (tp) REVERT: EA 98 THR cc_start: 0.9479 (p) cc_final: 0.9172 (t) REVERT: GA 137 TYR cc_start: 0.8053 (p90) cc_final: 0.7727 (p90) REVERT: GA 150 ASN cc_start: 0.8966 (t0) cc_final: 0.8393 (t0) REVERT: HA 40 ARG cc_start: 0.8275 (ttp-170) cc_final: 0.7772 (ptm160) REVERT: HA 63 ILE cc_start: 0.9707 (mm) cc_final: 0.9137 (tt) REVERT: HA 114 GLU cc_start: 0.8157 (OUTLIER) cc_final: 0.7641 (pm20) REVERT: HA 149 MET cc_start: 0.8483 (pmm) cc_final: 0.8148 (pmm) REVERT: HA 150 ASN cc_start: 0.9252 (t0) cc_final: 0.8801 (t0) REVERT: HA 216 ARG cc_start: 0.8661 (mmm-85) cc_final: 0.8392 (mmm-85) REVERT: IA 74 ASN cc_start: 0.9084 (t0) cc_final: 0.8626 (t0) REVERT: IA 122 GLU cc_start: 0.9113 (tp30) cc_final: 0.8683 (tm-30) REVERT: IA 190 GLU cc_start: 0.8229 (tt0) cc_final: 0.7923 (tm-30) REVERT: JA 22 ASN cc_start: 0.7789 (m-40) cc_final: 0.7361 (m-40) REVERT: JA 60 ILE cc_start: 0.9159 (OUTLIER) cc_final: 0.8922 (tp) REVERT: JA 86 ASP cc_start: 0.8618 (m-30) cc_final: 0.8408 (p0) REVERT: JA 128 ARG cc_start: 0.8869 (mmp80) cc_final: 0.8643 (mmp80) REVERT: JA 156 PHE cc_start: 0.9306 (OUTLIER) cc_final: 0.8679 (p90) REVERT: JA 193 ASP cc_start: 0.8716 (m-30) cc_final: 0.7738 (p0) REVERT: JA 216 ARG cc_start: 0.8407 (ptp-110) cc_final: 0.8098 (ptp-110) REVERT: KA 53 LEU cc_start: 0.8515 (OUTLIER) cc_final: 0.8116 (pp) REVERT: KA 216 ARG cc_start: 0.8515 (tpp80) cc_final: 0.7873 (tpp80) REVERT: KA 224 ASN cc_start: 0.8380 (m-40) cc_final: 0.8180 (t0) REVERT: LA 22 ASN cc_start: 0.7920 (m-40) cc_final: 0.7675 (m-40) REVERT: LA 35 LYS cc_start: 0.8635 (mttt) cc_final: 0.8040 (tptt) REVERT: LA 41 GLN cc_start: 0.8973 (tp-100) cc_final: 0.8704 (tp40) REVERT: LA 74 ASN cc_start: 0.9488 (t0) cc_final: 0.9234 (t0) REVERT: LA 84 GLN cc_start: 0.8753 (OUTLIER) cc_final: 0.8490 (tp40) REVERT: LA 193 ASP cc_start: 0.8721 (t0) cc_final: 0.8396 (p0) REVERT: LA 224 ASN cc_start: 0.8715 (t0) cc_final: 0.7929 (t0) REVERT: MA 89 ASP cc_start: 0.8856 (m-30) cc_final: 0.8591 (m-30) REVERT: MA 190 GLU cc_start: 0.8354 (tm-30) cc_final: 0.7929 (tm-30) REVERT: MA 224 ASN cc_start: 0.8678 (t0) cc_final: 0.8418 (t0) REVERT: NA 224 ASN cc_start: 0.8501 (t0) cc_final: 0.7579 (t0) REVERT: NA 227 GLU cc_start: 0.8860 (mt-10) cc_final: 0.8450 (mt-10) REVERT: OA 56 ASN cc_start: 0.8166 (OUTLIER) cc_final: 0.7845 (m-40) REVERT: OA 190 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8328 (tp30) REVERT: OA 195 ILE cc_start: 0.9197 (OUTLIER) cc_final: 0.8989 (mm) REVERT: OA 213 GLU cc_start: 0.8900 (tp30) cc_final: 0.8684 (tp30) REVERT: PA 84 GLN cc_start: 0.7872 (tt0) cc_final: 0.7468 (tm-30) REVERT: PA 86 ASP cc_start: 0.8314 (t0) cc_final: 0.8000 (p0) REVERT: PA 128 ARG cc_start: 0.8845 (ptp-110) cc_final: 0.8278 (ptp-110) REVERT: PA 134 PRO cc_start: 0.9179 (Cg_exo) cc_final: 0.8923 (Cg_endo) REVERT: PA 137 TYR cc_start: 0.8043 (p90) cc_final: 0.7512 (p90) REVERT: PA 150 ASN cc_start: 0.9042 (t0) cc_final: 0.8466 (t0) REVERT: QA 63 ILE cc_start: 0.9393 (mm) cc_final: 0.9043 (tt) REVERT: QA 122 GLU cc_start: 0.8644 (tp30) cc_final: 0.8284 (tp30) REVERT: QA 138 GLN cc_start: 0.8740 (mm-40) cc_final: 0.8367 (mm110) REVERT: QA 160 ILE cc_start: 0.8993 (OUTLIER) cc_final: 0.8579 (pt) REVERT: QA 190 GLU cc_start: 0.8566 (mm-30) cc_final: 0.8182 (mm-30) REVERT: QA 207 ASP cc_start: 0.8479 (t0) cc_final: 0.8054 (t0) REVERT: RA 190 GLU cc_start: 0.8660 (tp30) cc_final: 0.8382 (tm-30) REVERT: RA 216 ARG cc_start: 0.8525 (mmm160) cc_final: 0.8255 (tpp-160) REVERT: RA 224 ASN cc_start: 0.8553 (t0) cc_final: 0.7562 (t0) REVERT: SA 22 ASN cc_start: 0.7919 (m-40) cc_final: 0.7501 (m-40) REVERT: SA 59 LEU cc_start: 0.9521 (mt) cc_final: 0.9257 (mm) REVERT: SA 69 ARG cc_start: 0.9206 (tpp80) cc_final: 0.8987 (tpp80) REVERT: SA 147 MET cc_start: 0.8533 (mmm) cc_final: 0.8038 (mtt) REVERT: SA 224 ASN cc_start: 0.9015 (p0) cc_final: 0.8510 (p0) REVERT: TA 33 VAL cc_start: 0.8886 (OUTLIER) cc_final: 0.8670 (t) REVERT: TA 150 ASN cc_start: 0.9145 (OUTLIER) cc_final: 0.8903 (p0) REVERT: TA 216 ARG cc_start: 0.8918 (ptm-80) cc_final: 0.8225 (ptm-80) REVERT: UA 74 ASN cc_start: 0.9441 (t0) cc_final: 0.9157 (t0) REVERT: UA 88 VAL cc_start: 0.9360 (t) cc_final: 0.9144 (t) REVERT: UA 129 ASP cc_start: 0.8265 (t0) cc_final: 0.7990 (t0) REVERT: VA 84 GLN cc_start: 0.7892 (pm20) cc_final: 0.7569 (pp30) REVERT: VA 85 PHE cc_start: 0.8085 (m-80) cc_final: 0.7715 (m-80) REVERT: VA 190 GLU cc_start: 0.8430 (tm-30) cc_final: 0.8052 (tm-30) REVERT: VA 215 MET cc_start: 0.9265 (mmm) cc_final: 0.9000 (mmm) REVERT: WA 84 GLN cc_start: 0.7989 (tt0) cc_final: 0.7661 (tm-30) REVERT: WA 216 ARG cc_start: 0.8160 (ttp80) cc_final: 0.7757 (ttp80) REVERT: XA 25 PHE cc_start: 0.9018 (OUTLIER) cc_final: 0.8691 (p90) REVERT: XA 122 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8803 (tp30) REVERT: XA 128 ARG cc_start: 0.7700 (ptp-110) cc_final: 0.7233 (ptp-110) REVERT: XA 138 GLN cc_start: 0.7793 (mm-40) cc_final: 0.7192 (mm-40) REVERT: XA 150 ASN cc_start: 0.9240 (t0) cc_final: 0.8885 (t0) REVERT: XA 190 GLU cc_start: 0.8189 (mm-30) cc_final: 0.7925 (mm-30) REVERT: YA 63 ILE cc_start: 0.9700 (mm) cc_final: 0.9446 (tt) REVERT: YA 86 ASP cc_start: 0.8884 (p0) cc_final: 0.8562 (p0) REVERT: YA 149 MET cc_start: 0.9010 (pmm) cc_final: 0.8561 (pmm) REVERT: ZA 50 ARG cc_start: 0.8582 (mmm160) cc_final: 0.7783 (tpt90) REVERT: ZA 84 GLN cc_start: 0.7951 (mm110) cc_final: 0.7290 (mm-40) REVERT: ZA 96 THR cc_start: 0.8492 (OUTLIER) cc_final: 0.8023 (t) REVERT: ZA 216 ARG cc_start: 0.8465 (tpp-160) cc_final: 0.8054 (tpm170) REVERT: AB 84 GLN cc_start: 0.7835 (pm20) cc_final: 0.7560 (pp30) REVERT: AB 108 VAL cc_start: 0.8417 (t) cc_final: 0.8188 (t) REVERT: AB 190 GLU cc_start: 0.8357 (tm-30) cc_final: 0.7975 (tm-30) REVERT: AB 213 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7979 (tm-30) REVERT: BB 77 TRP cc_start: 0.7764 (p-90) cc_final: 0.7316 (p-90) REVERT: BB 84 GLN cc_start: 0.7742 (tt0) cc_final: 0.7271 (tm-30) REVERT: BB 150 ASN cc_start: 0.8806 (t0) cc_final: 0.8408 (t0) REVERT: BB 200 SER cc_start: 0.9578 (OUTLIER) cc_final: 0.9161 (t) REVERT: BB 216 ARG cc_start: 0.7969 (ttp80) cc_final: 0.7492 (ttp80) REVERT: CB 25 PHE cc_start: 0.9002 (OUTLIER) cc_final: 0.8673 (p90) REVERT: CB 40 ARG cc_start: 0.8258 (ttp-170) cc_final: 0.7985 (ptm-80) REVERT: CB 98 THR cc_start: 0.9012 (p) cc_final: 0.8733 (t) REVERT: CB 128 ARG cc_start: 0.7703 (ptp-110) cc_final: 0.7158 (ptp-110) REVERT: CB 138 GLN cc_start: 0.7847 (mm110) cc_final: 0.7381 (mm-40) REVERT: CB 150 ASN cc_start: 0.9188 (t0) cc_final: 0.8859 (t0) REVERT: CB 216 ARG cc_start: 0.8555 (tpp80) cc_final: 0.7904 (tpp80) REVERT: DB 56 ASN cc_start: 0.7922 (m-40) cc_final: 0.7536 (m-40) REVERT: EB 46 SER cc_start: 0.8751 (OUTLIER) cc_final: 0.8504 (t) REVERT: EB 78 ARG cc_start: 0.8463 (mmt90) cc_final: 0.8186 (mtt-85) REVERT: EB 128 ARG cc_start: 0.8563 (ptp90) cc_final: 0.7538 (ptp-110) REVERT: EB 150 ASN cc_start: 0.9018 (t0) cc_final: 0.8152 (t0) REVERT: EB 190 GLU cc_start: 0.8600 (mm-30) cc_final: 0.8359 (mm-30) REVERT: FB 122 GLU cc_start: 0.8625 (tp30) cc_final: 0.8291 (tp30) REVERT: FB 134 PRO cc_start: 0.9349 (Cg_exo) cc_final: 0.8964 (Cg_endo) REVERT: FB 138 GLN cc_start: 0.8670 (mm-40) cc_final: 0.8317 (mm-40) REVERT: FB 147 MET cc_start: 0.8350 (ppp) cc_final: 0.8062 (ptt) REVERT: FB 149 MET cc_start: 0.8748 (ptp) cc_final: 0.8538 (pmm) REVERT: FB 160 ILE cc_start: 0.8921 (OUTLIER) cc_final: 0.8506 (pt) REVERT: FB 190 GLU cc_start: 0.8289 (mm-30) cc_final: 0.7805 (mm-30) REVERT: FB 224 ASN cc_start: 0.8396 (m-40) cc_final: 0.7606 (t0) REVERT: GB 57 ASP cc_start: 0.8738 (m-30) cc_final: 0.8214 (m-30) REVERT: HB 22 ASN cc_start: 0.7988 (m-40) cc_final: 0.7557 (m-40) REVERT: HB 77 TRP cc_start: 0.8515 (OUTLIER) cc_final: 0.8220 (t60) REVERT: HB 190 GLU cc_start: 0.8292 (tm-30) cc_final: 0.7854 (tm-30) REVERT: IB 85 PHE cc_start: 0.7804 (m-80) cc_final: 0.7541 (m-80) REVERT: IB 224 ASN cc_start: 0.8584 (t0) cc_final: 0.7729 (t0) REVERT: IB 227 GLU cc_start: 0.8817 (mm-30) cc_final: 0.8515 (mm-30) outliers start: 409 outliers final: 262 residues processed: 1830 average time/residue: 0.9224 time to fit residues: 2791.8116 Evaluate side-chains 1593 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1294 time to evaluate : 8.737 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASN Chi-restraints excluded: chain A residue 86 ASP Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 24 HIS Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 156 PHE Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 168 LEU Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 67 CYS Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 193 ASP Chi-restraints excluded: chain D residue 210 VAL Chi-restraints excluded: chain E residue 86 ASP Chi-restraints excluded: chain E residue 144 ILE Chi-restraints excluded: chain E residue 178 VAL Chi-restraints excluded: chain E residue 193 ASP Chi-restraints excluded: chain E residue 215 MET Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 178 VAL Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 129 ASP Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 86 ASP Chi-restraints excluded: chain H residue 129 ASP Chi-restraints excluded: chain H residue 147 MET Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 59 LEU Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 161 ASN Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain J residue 46 SER Chi-restraints excluded: chain J residue 193 ASP Chi-restraints excluded: chain J residue 210 VAL Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 189 VAL Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 43 LEU Chi-restraints excluded: chain L residue 138 GLN Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 137 TYR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 22 ASN Chi-restraints excluded: chain O residue 57 ASP Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain P residue 22 ASN Chi-restraints excluded: chain P residue 55 VAL Chi-restraints excluded: chain P residue 56 ASN Chi-restraints excluded: chain Q residue 22 ASN Chi-restraints excluded: chain Q residue 57 ASP Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 137 TYR Chi-restraints excluded: chain R residue 142 ILE Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 203 HIS Chi-restraints excluded: chain R residue 223 GLU Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain T residue 59 LEU Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain V residue 22 ASN Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 216 ARG Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain V residue 219 LYS Chi-restraints excluded: chain V residue 228 LEU Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 167 ILE Chi-restraints excluded: chain W residue 193 ASP Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 153 VAL Chi-restraints excluded: chain Y residue 173 THR Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain Z residue 96 THR Chi-restraints excluded: chain Z residue 100 LEU Chi-restraints excluded: chain Z residue 113 LEU Chi-restraints excluded: chain Z residue 168 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain Z residue 207 ASP Chi-restraints excluded: chain Z residue 224 ASN Chi-restraints excluded: chain AA residue 89 ASP Chi-restraints excluded: chain AA residue 91 SER Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 227 GLU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 57 ASP Chi-restraints excluded: chain BA residue 102 THR Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain BA residue 228 LEU Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 65 VAL Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 144 ILE Chi-restraints excluded: chain CA residue 198 THR Chi-restraints excluded: chain CA residue 224 ASN Chi-restraints excluded: chain DA residue 82 ILE Chi-restraints excluded: chain DA residue 122 GLU Chi-restraints excluded: chain EA residue 39 LEU Chi-restraints excluded: chain EA residue 86 ASP Chi-restraints excluded: chain EA residue 192 ASP Chi-restraints excluded: chain FA residue 77 TRP Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 218 LEU Chi-restraints excluded: chain GA residue 22 ASN Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain GA residue 128 ARG Chi-restraints excluded: chain GA residue 138 GLN Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 142 ILE Chi-restraints excluded: chain HA residue 153 VAL Chi-restraints excluded: chain HA residue 193 ASP Chi-restraints excluded: chain IA residue 86 ASP Chi-restraints excluded: chain IA residue 198 THR Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 28 THR Chi-restraints excluded: chain JA residue 59 LEU Chi-restraints excluded: chain JA residue 60 ILE Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 113 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain KA residue 39 LEU Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 89 ASP Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 84 GLN Chi-restraints excluded: chain LA residue 102 THR Chi-restraints excluded: chain LA residue 147 MET Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain MA residue 63 ILE Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 144 ILE Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 198 THR Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 63 ILE Chi-restraints excluded: chain NA residue 193 ASP Chi-restraints excluded: chain OA residue 56 ASN Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 137 TYR Chi-restraints excluded: chain OA residue 178 VAL Chi-restraints excluded: chain OA residue 193 ASP Chi-restraints excluded: chain OA residue 195 ILE Chi-restraints excluded: chain OA residue 196 VAL Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 65 VAL Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain QA residue 22 ASN Chi-restraints excluded: chain QA residue 153 VAL Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain QA residue 170 VAL Chi-restraints excluded: chain RA residue 39 LEU Chi-restraints excluded: chain RA residue 96 THR Chi-restraints excluded: chain RA residue 141 THR Chi-restraints excluded: chain RA residue 147 MET Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain RA residue 206 VAL Chi-restraints excluded: chain SA residue 57 ASP Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 77 TRP Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 200 SER Chi-restraints excluded: chain TA residue 33 VAL Chi-restraints excluded: chain TA residue 78 ARG Chi-restraints excluded: chain TA residue 150 ASN Chi-restraints excluded: chain TA residue 193 ASP Chi-restraints excluded: chain TA residue 218 LEU Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 73 VAL Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 193 ASP Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain VA residue 22 ASN Chi-restraints excluded: chain VA residue 73 VAL Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain VA residue 218 LEU Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain WA residue 33 VAL Chi-restraints excluded: chain WA residue 59 LEU Chi-restraints excluded: chain WA residue 198 THR Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 86 ASP Chi-restraints excluded: chain XA residue 119 THR Chi-restraints excluded: chain XA residue 142 ILE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 192 ASP Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 142 ILE Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain YA residue 193 ASP Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 96 THR Chi-restraints excluded: chain ZA residue 105 VAL Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 193 ASP Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain AB residue 22 ASN Chi-restraints excluded: chain AB residue 67 CYS Chi-restraints excluded: chain AB residue 73 VAL Chi-restraints excluded: chain AB residue 149 MET Chi-restraints excluded: chain AB residue 200 SER Chi-restraints excluded: chain AB residue 229 LEU Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain BB residue 167 ILE Chi-restraints excluded: chain BB residue 200 SER Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 86 ASP Chi-restraints excluded: chain CB residue 142 ILE Chi-restraints excluded: chain CB residue 159 ILE Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain DB residue 142 ILE Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain EB residue 46 SER Chi-restraints excluded: chain EB residue 54 SER Chi-restraints excluded: chain EB residue 65 VAL Chi-restraints excluded: chain EB residue 94 VAL Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain FB residue 117 SER Chi-restraints excluded: chain FB residue 160 ILE Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 39 LEU Chi-restraints excluded: chain GB residue 43 LEU Chi-restraints excluded: chain GB residue 96 THR Chi-restraints excluded: chain GB residue 154 GLU Chi-restraints excluded: chain GB residue 173 THR Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 77 TRP Chi-restraints excluded: chain HB residue 128 ARG Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 193 ASP Chi-restraints excluded: chain HB residue 197 VAL Chi-restraints excluded: chain HB residue 200 SER Chi-restraints excluded: chain HB residue 227 GLU Chi-restraints excluded: chain IB residue 104 ILE Chi-restraints excluded: chain IB residue 145 SER Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Chi-restraints excluded: chain IB residue 218 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1175 optimal weight: 0.7980 chunk 137 optimal weight: 7.9990 chunk 694 optimal weight: 6.9990 chunk 890 optimal weight: 2.9990 chunk 689 optimal weight: 0.9980 chunk 1026 optimal weight: 2.9990 chunk 680 optimal weight: 3.9990 chunk 1214 optimal weight: 4.9990 chunk 760 optimal weight: 6.9990 chunk 740 optimal weight: 9.9990 chunk 560 optimal weight: 4.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- 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** ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 182 ASN E 224 ASN ** F 84 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 44 ASN R 56 ASN T 84 GLN T 150 ASN V 74 ASN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 182 ASN W 161 ASN W 182 ASN W 224 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 74 ASN FA 182 ASN HA 161 ASN KA 224 ASN ** MA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 150 ASN ** NA 56 ASN ** 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 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** VA 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 22 ASN ** ZA 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 194 GLN AB 150 ASN CB 161 ASN ** HB 138 GLN ** 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: 0.8399 moved from start: 1.5510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 97020 Z= 0.290 Angle : 0.674 11.572 131820 Z= 0.352 Chirality : 0.047 0.270 15960 Planarity : 0.005 0.147 16860 Dihedral : 5.201 86.748 13200 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 4.44 % Allowed : 22.15 % Favored : 73.41 % 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: 1.01 (0.07), residues: 12480 helix: 1.94 (0.08), residues: 4200 sheet: 0.55 (0.12), residues: 1440 loop : -0.06 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP K 191 HIS 0.005 0.001 HISEB 203 PHE 0.020 0.002 PHESA 156 TYR 0.028 0.002 TYRDA 137 ARG 0.019 0.001 ARG H 128 *********************** 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 1850 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 466 poor density : 1384 time to evaluate : 10.259 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: A 122 GLU cc_start: 0.8781 (tt0) cc_final: 0.8460 (tm-30) REVERT: A 129 ASP cc_start: 0.7939 (m-30) cc_final: 0.7684 (m-30) REVERT: A 138 GLN cc_start: 0.8689 (mm110) cc_final: 0.8445 (mm110) REVERT: A 149 MET cc_start: 0.8912 (pmm) cc_final: 0.8286 (pmm) REVERT: A 190 GLU cc_start: 0.8318 (tt0) cc_final: 0.7897 (tm-30) REVERT: A 216 ARG cc_start: 0.8709 (mtp85) cc_final: 0.8110 (tpp80) REVERT: A 217 GLU cc_start: 0.8627 (mm-30) cc_final: 0.8400 (tp30) REVERT: B 22 ASN cc_start: 0.7535 (m-40) cc_final: 0.7200 (m-40) REVERT: B 121 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8785 (pttt) REVERT: B 216 ARG cc_start: 0.8733 (mtp85) cc_final: 0.7613 (tpp80) REVERT: C 41 GLN cc_start: 0.8455 (pp30) cc_final: 0.8027 (pp30) REVERT: C 168 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8478 (tp) REVERT: C 190 GLU cc_start: 0.7875 (tm-30) cc_final: 0.7616 (tm-30) REVERT: D 216 ARG cc_start: 0.8932 (ptm-80) cc_final: 0.8689 (ptm-80) REVERT: E 86 ASP cc_start: 0.8208 (OUTLIER) cc_final: 0.7965 (p0) REVERT: E 137 TYR cc_start: 0.8123 (p90) cc_final: 0.7698 (p90) REVERT: E 215 MET cc_start: 0.8115 (OUTLIER) cc_final: 0.7685 (tmm) REVERT: F 67 CYS cc_start: 0.9187 (OUTLIER) cc_final: 0.8333 (m) REVERT: F 111 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.7763 (ptmt) REVERT: F 125 LYS cc_start: 0.8511 (mmtm) cc_final: 0.8280 (mmtm) REVERT: F 138 GLN cc_start: 0.8656 (mm110) cc_final: 0.8301 (mm110) REVERT: F 156 PHE cc_start: 0.8816 (OUTLIER) cc_final: 0.7542 (p90) REVERT: G 84 GLN cc_start: 0.8406 (mp10) cc_final: 0.8056 (mp10) REVERT: G 86 ASP cc_start: 0.8689 (m-30) cc_final: 0.8404 (p0) REVERT: G 121 LYS cc_start: 0.9236 (OUTLIER) cc_final: 0.8899 (pttt) REVERT: G 190 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7655 (tm-30) REVERT: G 193 ASP cc_start: 0.8512 (m-30) cc_final: 0.7856 (p0) REVERT: G 216 ARG cc_start: 0.8667 (mtp85) cc_final: 0.8137 (tpp-160) REVERT: H 224 ASN cc_start: 0.8700 (m-40) cc_final: 0.8432 (t0) REVERT: I 154 GLU cc_start: 0.8226 (pp20) cc_final: 0.8004 (pp20) REVERT: I 161 ASN cc_start: 0.9031 (p0) cc_final: 0.8780 (p0) REVERT: I 193 ASP cc_start: 0.8805 (OUTLIER) cc_final: 0.7719 (p0) REVERT: I 224 ASN cc_start: 0.8666 (m-40) cc_final: 0.8349 (m-40) REVERT: J 46 SER cc_start: 0.9267 (OUTLIER) cc_final: 0.8777 (t) REVERT: J 86 ASP cc_start: 0.8021 (OUTLIER) cc_final: 0.7720 (p0) REVERT: J 137 TYR cc_start: 0.8291 (p90) cc_final: 0.7718 (p90) REVERT: J 190 GLU cc_start: 0.8161 (tp30) cc_final: 0.7532 (tm-30) REVERT: J 216 ARG cc_start: 0.8788 (mmm-85) cc_final: 0.8257 (mmm-85) REVERT: K 77 TRP cc_start: 0.8280 (p-90) cc_final: 0.7933 (p-90) REVERT: K 224 ASN cc_start: 0.8455 (t0) cc_final: 0.7339 (t0) REVERT: K 227 GLU cc_start: 0.9086 (mt-10) cc_final: 0.8671 (mt-10) REVERT: L 41 GLN cc_start: 0.9428 (tm-30) cc_final: 0.9144 (tm-30) REVERT: L 128 ARG cc_start: 0.9137 (ptp-110) cc_final: 0.8871 (ptp-110) REVERT: L 147 MET cc_start: 0.8564 (ptp) cc_final: 0.8288 (ptm) REVERT: L 224 ASN cc_start: 0.8335 (t0) cc_final: 0.7719 (t0) REVERT: M 40 ARG cc_start: 0.8607 (tmm-80) cc_final: 0.8170 (ptm-80) REVERT: M 138 GLN cc_start: 0.8367 (mm-40) cc_final: 0.7979 (mp10) REVERT: N 35 LYS cc_start: 0.9257 (mttt) cc_final: 0.8603 (tptt) REVERT: N 128 ARG cc_start: 0.8751 (ttm110) cc_final: 0.8090 (mtm-85) REVERT: N 150 ASN cc_start: 0.9167 (t0) cc_final: 0.8738 (t0) REVERT: N 224 ASN cc_start: 0.8613 (t0) cc_final: 0.7938 (t0) REVERT: O 84 GLN cc_start: 0.9084 (tt0) cc_final: 0.8751 (tm-30) REVERT: O 224 ASN cc_start: 0.8507 (t0) cc_final: 0.6492 (p0) REVERT: O 227 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8653 (mp0) REVERT: O 230 LEU cc_start: 0.8517 (tp) cc_final: 0.8294 (tp) REVERT: P 50 ARG cc_start: 0.7416 (mmp80) cc_final: 0.6830 (mmp-170) REVERT: P 77 TRP cc_start: 0.8362 (p-90) cc_final: 0.8158 (p-90) REVERT: P 137 TYR cc_start: 0.8479 (OUTLIER) cc_final: 0.8083 (p90) REVERT: P 224 ASN cc_start: 0.8598 (t0) cc_final: 0.7128 (t0) REVERT: P 227 GLU cc_start: 0.9021 (mt-10) cc_final: 0.8667 (mt-10) REVERT: Q 41 GLN cc_start: 0.9416 (tm-30) cc_final: 0.9137 (tm-30) REVERT: Q 83 ARG cc_start: 0.8658 (tpt-90) cc_final: 0.8221 (tmt-80) REVERT: Q 84 GLN cc_start: 0.8210 (tm-30) cc_final: 0.7672 (tm-30) REVERT: Q 128 ARG cc_start: 0.9095 (ptp-110) cc_final: 0.8802 (mtm110) REVERT: Q 192 ASP cc_start: 0.7700 (t0) cc_final: 0.7398 (t0) REVERT: Q 224 ASN cc_start: 0.8358 (t0) cc_final: 0.7759 (t0) REVERT: R 56 ASN cc_start: 0.7839 (m-40) cc_final: 0.7244 (m-40) REVERT: R 150 ASN cc_start: 0.8921 (t0) cc_final: 0.8462 (t0) REVERT: S 35 LYS cc_start: 0.9307 (mttt) cc_final: 0.8682 (tptt) REVERT: S 69 ARG cc_start: 0.9034 (tpp80) cc_final: 0.8833 (tpp80) REVERT: S 150 ASN cc_start: 0.9186 (t0) cc_final: 0.8629 (t0) REVERT: S 224 ASN cc_start: 0.8351 (t0) cc_final: 0.7399 (t0) REVERT: T 22 ASN cc_start: 0.7993 (m-40) cc_final: 0.7609 (m-40) REVERT: T 69 ARG cc_start: 0.9016 (tpp80) cc_final: 0.8783 (tpp80) REVERT: T 224 ASN cc_start: 0.8474 (t0) cc_final: 0.5902 (p0) REVERT: T 227 GLU cc_start: 0.8897 (mt-10) cc_final: 0.8043 (mp0) REVERT: V 206 VAL cc_start: 0.8486 (t) cc_final: 0.8147 (p) REVERT: W 26 PHE cc_start: 0.7943 (m-80) cc_final: 0.7370 (m-10) REVERT: X 63 ILE cc_start: 0.9719 (mm) cc_final: 0.9214 (tt) REVERT: X 84 GLN cc_start: 0.7951 (tt0) cc_final: 0.7438 (tm-30) REVERT: X 114 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7528 (pm20) REVERT: X 216 ARG cc_start: 0.8966 (mmm-85) cc_final: 0.8177 (tpp80) REVERT: Y 38 LYS cc_start: 0.9087 (mttt) cc_final: 0.8839 (tttt) REVERT: Y 74 ASN cc_start: 0.9074 (t0) cc_final: 0.8714 (t0) REVERT: Y 161 ASN cc_start: 0.8991 (m-40) cc_final: 0.8603 (p0) REVERT: Y 190 GLU cc_start: 0.7920 (tt0) cc_final: 0.7590 (tm-30) REVERT: Y 215 MET cc_start: 0.9323 (tpp) cc_final: 0.9115 (mmp) REVERT: Y 216 ARG cc_start: 0.8779 (mmm-85) cc_final: 0.7621 (tpp80) REVERT: Z 22 ASN cc_start: 0.7248 (m-40) cc_final: 0.6955 (m-40) REVERT: Z 57 ASP cc_start: 0.8925 (m-30) cc_final: 0.8098 (m-30) REVERT: Z 69 ARG cc_start: 0.8663 (tpp80) cc_final: 0.8407 (tpp80) REVERT: Z 74 ASN cc_start: 0.9107 (t0) cc_final: 0.8787 (t0) REVERT: Z 147 MET cc_start: 0.8321 (mmm) cc_final: 0.7936 (mtt) REVERT: Z 193 ASP cc_start: 0.8853 (m-30) cc_final: 0.7755 (p0) REVERT: Z 227 GLU cc_start: 0.8778 (OUTLIER) cc_final: 0.8404 (mp0) REVERT: AA 41 GLN cc_start: 0.9080 (tp-100) cc_final: 0.8427 (tm-30) REVERT: AA 63 ILE cc_start: 0.9620 (mm) cc_final: 0.9197 (tt) REVERT: AA 190 GLU cc_start: 0.8502 (tp30) cc_final: 0.7885 (tm-30) REVERT: AA 216 ARG cc_start: 0.8464 (tpp-160) cc_final: 0.8209 (tpp80) REVERT: BA 22 ASN cc_start: 0.8038 (m-40) cc_final: 0.7528 (m-40) REVERT: BA 41 GLN cc_start: 0.8888 (tp40) cc_final: 0.8659 (tp40) REVERT: BA 56 ASN cc_start: 0.7795 (OUTLIER) cc_final: 0.7485 (t0) REVERT: BA 128 ARG cc_start: 0.8831 (tpp80) cc_final: 0.8411 (mmm-85) REVERT: BA 154 GLU cc_start: 0.8252 (pp20) cc_final: 0.7488 (pp20) REVERT: BA 190 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7637 (pm20) REVERT: BA 224 ASN cc_start: 0.8608 (t0) cc_final: 0.7800 (t0) REVERT: CA 41 GLN cc_start: 0.8785 (tp40) cc_final: 0.8582 (tm-30) REVERT: CA 216 ARG cc_start: 0.8221 (tpp-160) cc_final: 0.7878 (tpp80) REVERT: CA 227 GLU cc_start: 0.8788 (mm-30) cc_final: 0.7783 (mp0) REVERT: DA 128 ARG cc_start: 0.8933 (ptp-110) cc_final: 0.8616 (mtm110) REVERT: DA 213 GLU cc_start: 0.8557 (tm-30) cc_final: 0.7912 (tm-30) REVERT: DA 224 ASN cc_start: 0.8574 (t0) cc_final: 0.8031 (t0) REVERT: DA 227 GLU cc_start: 0.8748 (mm-30) cc_final: 0.8501 (mm-30) REVERT: EA 56 ASN cc_start: 0.8278 (m-40) cc_final: 0.7827 (m-40) REVERT: GA 137 TYR cc_start: 0.8082 (p90) cc_final: 0.7731 (p90) REVERT: GA 150 ASN cc_start: 0.9064 (t0) cc_final: 0.8857 (t0) REVERT: HA 40 ARG cc_start: 0.8509 (ttp-170) cc_final: 0.7892 (ptm160) REVERT: HA 63 ILE cc_start: 0.9741 (mm) cc_final: 0.9247 (tt) REVERT: HA 114 GLU cc_start: 0.8254 (OUTLIER) cc_final: 0.7725 (pm20) REVERT: HA 149 MET cc_start: 0.8625 (pmm) cc_final: 0.8299 (pmm) REVERT: HA 150 ASN cc_start: 0.9256 (t0) cc_final: 0.8813 (t0) REVERT: HA 216 ARG cc_start: 0.8769 (mmm-85) cc_final: 0.8545 (mmm-85) REVERT: IA 122 GLU cc_start: 0.9116 (tp30) cc_final: 0.8770 (tm-30) REVERT: IA 125 LYS cc_start: 0.9367 (tppt) cc_final: 0.9058 (tptp) REVERT: IA 129 ASP cc_start: 0.8063 (m-30) cc_final: 0.7263 (p0) REVERT: IA 144 ILE cc_start: 0.9104 (OUTLIER) cc_final: 0.8903 (mp) REVERT: IA 190 GLU cc_start: 0.8336 (tt0) cc_final: 0.7944 (tm-30) REVERT: JA 22 ASN cc_start: 0.7780 (m-40) cc_final: 0.7361 (m-40) REVERT: JA 60 ILE cc_start: 0.9231 (OUTLIER) cc_final: 0.9008 (tp) REVERT: JA 128 ARG cc_start: 0.8921 (mmp80) cc_final: 0.8530 (mmp80) REVERT: JA 156 PHE cc_start: 0.9309 (OUTLIER) cc_final: 0.8702 (p90) REVERT: JA 193 ASP cc_start: 0.8803 (m-30) cc_final: 0.7805 (p0) REVERT: KA 53 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8268 (pp) REVERT: KA 69 ARG cc_start: 0.8736 (mtm-85) cc_final: 0.8476 (mtm180) REVERT: KA 122 GLU cc_start: 0.8967 (tp30) cc_final: 0.8362 (tp30) REVERT: KA 190 GLU cc_start: 0.8311 (tp30) cc_final: 0.7798 (tm-30) REVERT: KA 224 ASN cc_start: 0.8735 (m110) cc_final: 0.8054 (t0) REVERT: KA 227 GLU cc_start: 0.8782 (mt-10) cc_final: 0.8350 (mt-10) REVERT: LA 22 ASN cc_start: 0.8126 (m-40) cc_final: 0.7679 (m-40) REVERT: LA 40 ARG cc_start: 0.8780 (tmm-80) cc_final: 0.8262 (tmm-80) REVERT: LA 41 GLN cc_start: 0.8409 (tp-100) cc_final: 0.7881 (tp-100) REVERT: LA 56 ASN cc_start: 0.8093 (m110) cc_final: 0.7456 (t0) REVERT: LA 193 ASP cc_start: 0.8770 (t0) cc_final: 0.8483 (p0) REVERT: LA 224 ASN cc_start: 0.8688 (t0) cc_final: 0.7774 (t0) REVERT: LA 230 LEU cc_start: 0.8422 (mm) cc_final: 0.8106 (mt) REVERT: MA 48 GLU cc_start: 0.8699 (tm-30) cc_final: 0.8274 (tm-30) REVERT: MA 50 ARG cc_start: 0.7849 (mmp80) cc_final: 0.7568 (mmp80) REVERT: MA 69 ARG cc_start: 0.9256 (tpp80) cc_final: 0.8909 (tpp80) REVERT: MA 89 ASP cc_start: 0.8887 (m-30) cc_final: 0.8593 (m-30) REVERT: MA 190 GLU cc_start: 0.8309 (tm-30) cc_final: 0.7875 (tm-30) REVERT: MA 224 ASN cc_start: 0.8527 (t0) cc_final: 0.8138 (t0) REVERT: NA 128 ARG cc_start: 0.8937 (ptp-110) cc_final: 0.8616 (mtm110) REVERT: NA 159 ILE cc_start: 0.9209 (pt) cc_final: 0.9001 (pt) REVERT: NA 224 ASN cc_start: 0.8527 (t0) cc_final: 0.7434 (t0) REVERT: NA 227 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8541 (mt-10) REVERT: OA 41 GLN cc_start: 0.9271 (tm-30) cc_final: 0.8946 (tm-30) REVERT: OA 138 GLN cc_start: 0.7562 (mm-40) cc_final: 0.7280 (mm-40) REVERT: PA 46 SER cc_start: 0.8978 (OUTLIER) cc_final: 0.8695 (t) REVERT: PA 84 GLN cc_start: 0.8099 (tt0) cc_final: 0.7320 (tm-30) REVERT: PA 89 ASP cc_start: 0.8887 (m-30) cc_final: 0.8589 (m-30) REVERT: PA 137 TYR cc_start: 0.8068 (p90) cc_final: 0.7739 (p90) REVERT: PA 150 ASN cc_start: 0.9208 (t0) cc_final: 0.8590 (t0) REVERT: QA 63 ILE cc_start: 0.9421 (mm) cc_final: 0.9207 (tt) REVERT: QA 122 GLU cc_start: 0.8651 (tp30) cc_final: 0.8370 (tp30) REVERT: QA 138 GLN cc_start: 0.8863 (mm-40) cc_final: 0.8402 (mm110) REVERT: QA 160 ILE cc_start: 0.9101 (OUTLIER) cc_final: 0.8782 (pt) REVERT: QA 190 GLU cc_start: 0.8423 (mm-30) cc_final: 0.8187 (mm-30) REVERT: QA 216 ARG cc_start: 0.8846 (mmm-85) cc_final: 0.8558 (mmm-85) REVERT: RA 22 ASN cc_start: 0.7629 (m-40) cc_final: 0.7127 (m-40) REVERT: RA 41 GLN cc_start: 0.8789 (tp40) cc_final: 0.8511 (tm-30) REVERT: RA 190 GLU cc_start: 0.8656 (tp30) cc_final: 0.8427 (tp30) REVERT: RA 216 ARG cc_start: 0.8543 (mmm160) cc_final: 0.8275 (tpp-160) REVERT: RA 224 ASN cc_start: 0.8567 (t0) cc_final: 0.7446 (t0) REVERT: SA 22 ASN cc_start: 0.7999 (m-40) cc_final: 0.7591 (m-40) REVERT: SA 51 TYR cc_start: 0.6939 (p90) cc_final: 0.6544 (p90) REVERT: SA 59 LEU cc_start: 0.9609 (mt) cc_final: 0.9334 (mm) REVERT: SA 69 ARG cc_start: 0.9286 (tpp80) cc_final: 0.9077 (tpp80) REVERT: SA 77 TRP cc_start: 0.8590 (OUTLIER) cc_final: 0.8142 (t60) REVERT: SA 129 ASP cc_start: 0.8754 (t0) cc_final: 0.8483 (p0) REVERT: TA 150 ASN cc_start: 0.8341 (OUTLIER) cc_final: 0.7923 (p0) REVERT: TA 216 ARG cc_start: 0.8937 (ptm-80) cc_final: 0.8309 (ptm-80) REVERT: TA 223 GLU cc_start: 0.8667 (tp30) cc_final: 0.8307 (mm-30) REVERT: TA 227 GLU cc_start: 0.8731 (mm-30) cc_final: 0.8003 (mt-10) REVERT: UA 74 ASN cc_start: 0.9576 (t0) cc_final: 0.9329 (t0) REVERT: VA 37 LEU cc_start: 0.9385 (mt) cc_final: 0.9179 (mt) REVERT: VA 85 PHE cc_start: 0.8421 (m-80) cc_final: 0.8096 (m-80) REVERT: VA 190 GLU cc_start: 0.8328 (tm-30) cc_final: 0.8062 (tm-30) REVERT: XA 25 PHE cc_start: 0.9174 (OUTLIER) cc_final: 0.8660 (p90) REVERT: XA 122 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8849 (tp30) REVERT: XA 128 ARG cc_start: 0.7724 (ptp-110) cc_final: 0.7186 (ptp-110) REVERT: XA 150 ASN cc_start: 0.9123 (t0) cc_final: 0.8845 (t0) REVERT: XA 161 ASN cc_start: 0.8532 (m-40) cc_final: 0.8198 (p0) REVERT: YA 56 ASN cc_start: 0.8268 (m-40) cc_final: 0.8060 (m-40) REVERT: YA 69 ARG cc_start: 0.8873 (mtm-85) cc_final: 0.8588 (mtm-85) REVERT: YA 128 ARG cc_start: 0.9213 (tpp80) cc_final: 0.8996 (tpp80) REVERT: YA 149 MET cc_start: 0.9081 (pmm) cc_final: 0.8568 (pmm) REVERT: ZA 50 ARG cc_start: 0.8796 (mmm160) cc_final: 0.8056 (tpt90) REVERT: ZA 96 THR cc_start: 0.8675 (OUTLIER) cc_final: 0.8270 (t) REVERT: ZA 154 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7603 (pp20) REVERT: AB 85 PHE cc_start: 0.8044 (m-80) cc_final: 0.7313 (m-80) REVERT: AB 190 GLU cc_start: 0.8298 (tm-30) cc_final: 0.8085 (tm-30) REVERT: BB 77 TRP cc_start: 0.8035 (p-90) cc_final: 0.7496 (p-90) REVERT: BB 84 GLN cc_start: 0.7719 (tt0) cc_final: 0.7429 (tm-30) REVERT: BB 150 ASN cc_start: 0.8801 (t0) cc_final: 0.8519 (t0) REVERT: BB 216 ARG cc_start: 0.7960 (ttp80) cc_final: 0.7564 (ttp80) REVERT: CB 25 PHE cc_start: 0.9068 (OUTLIER) cc_final: 0.8580 (p90) REVERT: CB 98 THR cc_start: 0.9053 (p) cc_final: 0.8778 (t) REVERT: CB 128 ARG cc_start: 0.7800 (ptp-110) cc_final: 0.7210 (ptp-110) REVERT: CB 150 ASN cc_start: 0.9084 (t0) cc_final: 0.8803 (t0) REVERT: CB 216 ARG cc_start: 0.8531 (tpp80) cc_final: 0.7859 (tpp80) REVERT: DB 56 ASN cc_start: 0.8205 (m-40) cc_final: 0.7872 (m-40) REVERT: DB 63 ILE cc_start: 0.9712 (mm) cc_final: 0.9511 (tt) REVERT: DB 69 ARG cc_start: 0.8888 (mtm-85) cc_final: 0.8552 (mtm-85) REVERT: DB 86 ASP cc_start: 0.9033 (p0) cc_final: 0.8546 (p0) REVERT: EB 69 ARG cc_start: 0.9210 (tpp80) cc_final: 0.8980 (tpp80) REVERT: EB 150 ASN cc_start: 0.8954 (t0) cc_final: 0.8242 (t0) REVERT: EB 190 GLU cc_start: 0.8586 (mm-30) cc_final: 0.8229 (mm-30) REVERT: FB 56 ASN cc_start: 0.8324 (m-40) cc_final: 0.7899 (m-40) REVERT: FB 63 ILE cc_start: 0.9410 (mm) cc_final: 0.9161 (tt) REVERT: FB 122 GLU cc_start: 0.8668 (tp30) cc_final: 0.8395 (tp30) REVERT: FB 134 PRO cc_start: 0.9331 (Cg_exo) cc_final: 0.8855 (Cg_endo) REVERT: FB 138 GLN cc_start: 0.8704 (mm-40) cc_final: 0.8290 (mm-40) REVERT: FB 160 ILE cc_start: 0.8960 (OUTLIER) cc_final: 0.8582 (pt) REVERT: FB 190 GLU cc_start: 0.8458 (mm-30) cc_final: 0.8082 (mm-30) REVERT: FB 224 ASN cc_start: 0.8613 (m-40) cc_final: 0.7849 (t0) REVERT: GB 24 HIS cc_start: 0.8388 (OUTLIER) cc_final: 0.8063 (m170) REVERT: HB 22 ASN cc_start: 0.8030 (m-40) cc_final: 0.7679 (m-40) REVERT: HB 129 ASP cc_start: 0.8700 (t0) cc_final: 0.8470 (t0) REVERT: HB 149 MET cc_start: 0.9038 (pmm) cc_final: 0.8780 (pmm) REVERT: HB 216 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.7723 (tpp-160) REVERT: IB 85 PHE cc_start: 0.8188 (m-80) cc_final: 0.7898 (m-80) REVERT: IB 101 ILE cc_start: 0.8556 (tt) cc_final: 0.8356 (mp) REVERT: IB 213 GLU cc_start: 0.8704 (tm-30) cc_final: 0.8067 (tm-30) REVERT: IB 216 ARG cc_start: 0.8318 (tmm-80) cc_final: 0.7382 (ttp80) REVERT: IB 224 ASN cc_start: 0.8602 (t0) cc_final: 0.7755 (t0) outliers start: 466 outliers final: 320 residues processed: 1738 average time/residue: 0.9221 time to fit residues: 2647.8986 Evaluate side-chains 1550 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 352 poor density : 1198 time to evaluate : 8.713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASN Chi-restraints excluded: chain A residue 135 GLU Chi-restraints excluded: chain A residue 141 THR Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 24 HIS Chi-restraints excluded: chain B residue 59 LEU Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 121 LYS Chi-restraints excluded: chain B residue 156 PHE Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 67 CYS Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 168 LEU Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 230 LEU Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 67 CYS Chi-restraints excluded: chain D residue 86 ASP Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 200 SER Chi-restraints excluded: chain D residue 210 VAL Chi-restraints excluded: chain E residue 86 ASP Chi-restraints excluded: chain E residue 144 ILE Chi-restraints excluded: chain E residue 215 MET Chi-restraints excluded: chain F residue 67 CYS Chi-restraints excluded: chain F residue 111 LYS Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 178 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 121 LYS Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 156 PHE Chi-restraints excluded: chain G residue 198 THR Chi-restraints excluded: chain G residue 230 LEU Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 86 ASP Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 67 CYS Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 168 LEU Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain I residue 218 LEU Chi-restraints excluded: chain J residue 22 ASN Chi-restraints excluded: chain J residue 46 SER Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 161 ASN Chi-restraints excluded: chain K residue 22 ASN Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 65 VAL Chi-restraints excluded: chain K residue 189 VAL Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 137 TYR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 22 ASN Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 213 GLU Chi-restraints excluded: chain P residue 22 ASN Chi-restraints excluded: chain P residue 137 TYR Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain Q residue 22 ASN Chi-restraints excluded: chain Q residue 119 THR Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 137 TYR Chi-restraints excluded: chain R residue 142 ILE Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 149 MET Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 59 LEU Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 133 LYS Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain T residue 229 LEU Chi-restraints excluded: chain V residue 22 ASN Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 153 VAL Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 216 ARG Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain V residue 219 LYS Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain W residue 154 GLU Chi-restraints excluded: chain W residue 193 ASP Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 114 GLU Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 153 VAL Chi-restraints excluded: chain X residue 193 ASP Chi-restraints excluded: chain X residue 198 THR Chi-restraints excluded: chain Y residue 60 ILE Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain Z residue 94 VAL Chi-restraints excluded: chain Z residue 96 THR Chi-restraints excluded: chain Z residue 100 LEU Chi-restraints excluded: chain Z residue 113 LEU Chi-restraints excluded: chain Z residue 138 GLN Chi-restraints excluded: chain Z residue 168 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain Z residue 197 VAL Chi-restraints excluded: chain Z residue 227 GLU Chi-restraints excluded: chain AA residue 43 LEU Chi-restraints excluded: chain AA residue 89 ASP Chi-restraints excluded: chain AA residue 92 VAL Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 227 GLU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 190 GLU Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain BA residue 228 LEU Chi-restraints excluded: chain CA residue 22 ASN Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 65 VAL Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 144 ILE Chi-restraints excluded: chain CA residue 198 THR Chi-restraints excluded: chain CA residue 224 ASN Chi-restraints excluded: chain DA residue 65 VAL Chi-restraints excluded: chain DA residue 196 VAL Chi-restraints excluded: chain EA residue 137 TYR Chi-restraints excluded: chain EA residue 142 ILE Chi-restraints excluded: chain EA residue 178 VAL Chi-restraints excluded: chain EA residue 192 ASP Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain FA residue 22 ASN Chi-restraints excluded: chain FA residue 57 ASP Chi-restraints excluded: chain FA residue 77 TRP Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 198 THR Chi-restraints excluded: chain FA residue 216 ARG Chi-restraints excluded: chain FA residue 218 LEU Chi-restraints excluded: chain GA residue 22 ASN Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain GA residue 128 ARG Chi-restraints excluded: chain GA residue 138 GLN Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 142 ILE Chi-restraints excluded: chain HA residue 153 VAL Chi-restraints excluded: chain HA residue 193 ASP Chi-restraints excluded: chain IA residue 86 ASP Chi-restraints excluded: chain IA residue 136 ASP Chi-restraints excluded: chain IA residue 144 ILE Chi-restraints excluded: chain IA residue 198 THR Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 28 THR Chi-restraints excluded: chain JA residue 59 LEU Chi-restraints excluded: chain JA residue 60 ILE Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 113 LEU Chi-restraints excluded: chain JA residue 138 GLN Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain JA residue 192 ASP Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 89 ASP Chi-restraints excluded: chain KA residue 144 ILE Chi-restraints excluded: chain KA residue 160 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain MA residue 22 ASN Chi-restraints excluded: chain MA residue 63 ILE Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 144 ILE Chi-restraints excluded: chain MA residue 167 ILE Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 198 THR Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 65 VAL Chi-restraints excluded: chain NA residue 167 ILE Chi-restraints excluded: chain NA residue 193 ASP Chi-restraints excluded: chain NA residue 196 VAL Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 137 TYR Chi-restraints excluded: chain OA residue 142 ILE Chi-restraints excluded: chain OA residue 178 VAL Chi-restraints excluded: chain OA residue 192 ASP Chi-restraints excluded: chain OA residue 193 ASP Chi-restraints excluded: chain OA residue 196 VAL Chi-restraints excluded: chain PA residue 46 SER Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 57 ASP Chi-restraints excluded: chain PA residue 144 ILE Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain PA residue 193 ASP Chi-restraints excluded: chain QA residue 22 ASN Chi-restraints excluded: chain QA residue 136 ASP Chi-restraints excluded: chain QA residue 153 VAL Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain QA residue 170 VAL Chi-restraints excluded: chain QA residue 193 ASP Chi-restraints excluded: chain RA residue 39 LEU Chi-restraints excluded: chain RA residue 96 THR Chi-restraints excluded: chain RA residue 141 THR Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain RA residue 206 VAL Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 77 TRP Chi-restraints excluded: chain SA residue 108 VAL Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 193 ASP Chi-restraints excluded: chain SA residue 196 VAL Chi-restraints excluded: chain TA residue 150 ASN Chi-restraints excluded: chain TA residue 182 ASN Chi-restraints excluded: chain TA residue 193 ASP Chi-restraints excluded: chain TA residue 218 LEU Chi-restraints excluded: chain TA residue 222 VAL Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 73 VAL Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 193 ASP Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain VA residue 22 ASN Chi-restraints excluded: chain VA residue 73 VAL Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain VA residue 218 LEU Chi-restraints excluded: chain VA residue 224 ASN Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain WA residue 33 VAL Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 31 LEU Chi-restraints excluded: chain XA residue 86 ASP Chi-restraints excluded: chain XA residue 142 ILE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 192 ASP Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain YA residue 48 GLU Chi-restraints excluded: chain YA residue 81 VAL Chi-restraints excluded: chain YA residue 98 THR Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 142 ILE Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain YA residue 193 ASP Chi-restraints excluded: chain YA residue 221 VAL Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 96 THR Chi-restraints excluded: chain ZA residue 105 VAL Chi-restraints excluded: chain ZA residue 154 GLU Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain AB residue 22 ASN Chi-restraints excluded: chain AB residue 73 VAL Chi-restraints excluded: chain AB residue 200 SER Chi-restraints excluded: chain AB residue 229 LEU Chi-restraints excluded: chain BB residue 22 ASN Chi-restraints excluded: chain BB residue 33 VAL Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain BB residue 200 SER Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 142 ILE Chi-restraints excluded: chain CB residue 144 ILE Chi-restraints excluded: chain CB residue 159 ILE Chi-restraints excluded: chain CB residue 170 VAL Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain DB residue 81 VAL Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain DB residue 142 ILE Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 221 VAL Chi-restraints excluded: chain EB residue 46 SER Chi-restraints excluded: chain EB residue 94 VAL Chi-restraints excluded: chain EB residue 144 ILE Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain EB residue 181 GLU Chi-restraints excluded: chain FB residue 22 ASN Chi-restraints excluded: chain FB residue 117 SER Chi-restraints excluded: chain FB residue 144 ILE Chi-restraints excluded: chain FB residue 160 ILE Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 24 HIS Chi-restraints excluded: chain GB residue 39 LEU Chi-restraints excluded: chain GB residue 96 THR Chi-restraints excluded: chain GB residue 154 GLU Chi-restraints excluded: chain GB residue 173 THR Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 156 PHE Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 193 ASP Chi-restraints excluded: chain HB residue 198 THR Chi-restraints excluded: chain HB residue 200 SER Chi-restraints excluded: chain HB residue 216 ARG Chi-restraints excluded: chain IB residue 104 ILE Chi-restraints excluded: chain IB residue 145 SER Chi-restraints excluded: chain IB residue 153 VAL Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 751 optimal weight: 1.9990 chunk 484 optimal weight: 5.9990 chunk 725 optimal weight: 7.9990 chunk 365 optimal weight: 0.9980 chunk 238 optimal weight: 3.9990 chunk 235 optimal weight: 0.9980 chunk 772 optimal weight: 6.9990 chunk 827 optimal weight: 2.9990 chunk 600 optimal weight: 6.9990 chunk 113 optimal weight: 0.9990 chunk 954 optimal weight: 7.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 84 GLN ** D 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 161 ASN E 164 GLN ** F 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 138 GLN O 138 GLN ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 56 ASN ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** CA 84 GLN ** CA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 41 GLN MA 74 ASN MA 84 GLN MA 150 ASN ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 24 HIS ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 150 ASN ** VA 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 74 ASN ZA 138 GLN ZA 194 GLN ** AB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AB 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 161 ASN ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IB 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 182 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8389 moved from start: 1.5771 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 97020 Z= 0.229 Angle : 0.646 11.699 131820 Z= 0.334 Chirality : 0.046 0.243 15960 Planarity : 0.005 0.066 16860 Dihedral : 5.053 84.706 13200 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 13.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 3.51 % Allowed : 23.29 % Favored : 73.20 % 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: 1.08 (0.07), residues: 12480 helix: 2.03 (0.08), residues: 4200 sheet: 0.61 (0.12), residues: 1440 loop : -0.05 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP V 77 HIS 0.004 0.001 HISRA 24 PHE 0.022 0.002 PHE D 26 TYR 0.019 0.002 TYRDA 137 ARG 0.019 0.001 ARG B 128 *********************** 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 1712 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 1343 time to evaluate : 8.794 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: A 122 GLU cc_start: 0.8780 (tt0) cc_final: 0.8534 (tm-30) REVERT: A 129 ASP cc_start: 0.7875 (m-30) cc_final: 0.7628 (m-30) REVERT: A 138 GLN cc_start: 0.8831 (mm110) cc_final: 0.8539 (mm110) REVERT: A 149 MET cc_start: 0.8852 (pmm) cc_final: 0.8304 (pmm) REVERT: A 190 GLU cc_start: 0.8319 (tt0) cc_final: 0.7897 (tm-30) REVERT: A 216 ARG cc_start: 0.8684 (mtp85) cc_final: 0.8094 (tpp80) REVERT: B 22 ASN cc_start: 0.7734 (m-40) cc_final: 0.7410 (m-40) REVERT: B 121 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8730 (pttt) REVERT: B 190 GLU cc_start: 0.7881 (tm-30) cc_final: 0.7540 (tm-30) REVERT: B 216 ARG cc_start: 0.8731 (mtp85) cc_final: 0.8198 (tpp-160) REVERT: C 22 ASN cc_start: 0.7019 (m110) cc_final: 0.6726 (t0) REVERT: C 41 GLN cc_start: 0.8430 (pp30) cc_final: 0.8028 (pp30) REVERT: C 190 GLU cc_start: 0.7796 (tm-30) cc_final: 0.7527 (tm-30) REVERT: E 137 TYR cc_start: 0.8180 (p90) cc_final: 0.7714 (p90) REVERT: E 215 MET cc_start: 0.8214 (OUTLIER) cc_final: 0.7710 (tmm) REVERT: F 156 PHE cc_start: 0.8618 (OUTLIER) cc_final: 0.7463 (p90) REVERT: G 84 GLN cc_start: 0.8319 (mp10) cc_final: 0.8001 (mp10) REVERT: G 86 ASP cc_start: 0.8671 (m-30) cc_final: 0.8429 (p0) REVERT: G 190 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7593 (tm-30) REVERT: G 193 ASP cc_start: 0.8488 (m-30) cc_final: 0.7966 (p0) REVERT: G 216 ARG cc_start: 0.8622 (mtp85) cc_final: 0.8407 (tpt170) REVERT: H 22 ASN cc_start: 0.6666 (m110) cc_final: 0.6302 (t0) REVERT: H 86 ASP cc_start: 0.8296 (OUTLIER) cc_final: 0.7892 (p0) REVERT: H 168 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8348 (tp) REVERT: H 224 ASN cc_start: 0.8633 (m-40) cc_final: 0.8407 (t0) REVERT: I 59 LEU cc_start: 0.9607 (OUTLIER) cc_final: 0.9140 (mm) REVERT: I 154 GLU cc_start: 0.8174 (pp20) cc_final: 0.7915 (pp20) REVERT: I 193 ASP cc_start: 0.8802 (OUTLIER) cc_final: 0.7700 (p0) REVERT: I 224 ASN cc_start: 0.8702 (m-40) cc_final: 0.8401 (m-40) REVERT: J 46 SER cc_start: 0.9125 (OUTLIER) cc_final: 0.8686 (t) REVERT: J 86 ASP cc_start: 0.8002 (OUTLIER) cc_final: 0.7750 (p0) REVERT: J 137 TYR cc_start: 0.8388 (p90) cc_final: 0.7765 (p90) REVERT: J 164 GLN cc_start: 0.7666 (OUTLIER) cc_final: 0.7373 (pt0) REVERT: J 190 GLU cc_start: 0.8208 (tp30) cc_final: 0.7655 (tm-30) REVERT: J 216 ARG cc_start: 0.8677 (mmm-85) cc_final: 0.8427 (mmm-85) REVERT: K 85 PHE cc_start: 0.7649 (m-80) cc_final: 0.7409 (m-80) REVERT: K 216 ARG cc_start: 0.8212 (tpp-160) cc_final: 0.7832 (tpp80) REVERT: K 224 ASN cc_start: 0.8396 (t0) cc_final: 0.7203 (t0) REVERT: K 227 GLU cc_start: 0.9077 (mt-10) cc_final: 0.8630 (mt-10) REVERT: L 41 GLN cc_start: 0.9423 (tm-30) cc_final: 0.9145 (tm-30) REVERT: L 147 MET cc_start: 0.8469 (ptp) cc_final: 0.8250 (ptm) REVERT: L 224 ASN cc_start: 0.8364 (t0) cc_final: 0.7716 (t0) REVERT: M 57 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7636 (t0) REVERT: N 35 LYS cc_start: 0.9197 (mttt) cc_final: 0.8595 (tptt) REVERT: N 40 ARG cc_start: 0.8845 (tmm-80) cc_final: 0.8246 (ttt90) REVERT: N 128 ARG cc_start: 0.8865 (ttm110) cc_final: 0.8016 (mtm-85) REVERT: N 224 ASN cc_start: 0.8634 (t0) cc_final: 0.8134 (t0) REVERT: O 84 GLN cc_start: 0.9064 (tt0) cc_final: 0.8727 (tm-30) REVERT: O 216 ARG cc_start: 0.8036 (tpp-160) cc_final: 0.7577 (tpp-160) REVERT: O 224 ASN cc_start: 0.8462 (t0) cc_final: 0.6431 (p0) REVERT: O 227 GLU cc_start: 0.8986 (mt-10) cc_final: 0.8667 (mp0) REVERT: O 230 LEU cc_start: 0.8846 (tp) cc_final: 0.8643 (tp) REVERT: P 50 ARG cc_start: 0.7491 (mmp80) cc_final: 0.7061 (mmp-170) REVERT: P 65 VAL cc_start: 0.9487 (t) cc_final: 0.9282 (p) REVERT: P 161 ASN cc_start: 0.8838 (t0) cc_final: 0.8555 (t0) REVERT: P 224 ASN cc_start: 0.8536 (t0) cc_final: 0.7211 (t0) REVERT: P 227 GLU cc_start: 0.9037 (mt-10) cc_final: 0.8680 (mt-10) REVERT: Q 41 GLN cc_start: 0.9408 (tm-30) cc_final: 0.9136 (tm-30) REVERT: Q 83 ARG cc_start: 0.8620 (tpt-90) cc_final: 0.8214 (tmt-80) REVERT: Q 84 GLN cc_start: 0.8160 (tm-30) cc_final: 0.7622 (tm-30) REVERT: Q 128 ARG cc_start: 0.8982 (ptp-110) cc_final: 0.8707 (mtm110) REVERT: Q 192 ASP cc_start: 0.7707 (t0) cc_final: 0.7284 (t0) REVERT: Q 216 ARG cc_start: 0.8468 (tpp-160) cc_final: 0.7961 (tpp-160) REVERT: Q 224 ASN cc_start: 0.8368 (t0) cc_final: 0.7732 (t0) REVERT: R 56 ASN cc_start: 0.7841 (m-40) cc_final: 0.7288 (m-40) REVERT: R 150 ASN cc_start: 0.8880 (t0) cc_final: 0.8238 (t0) REVERT: S 147 MET cc_start: 0.8700 (ptp) cc_final: 0.8458 (ptt) REVERT: S 150 ASN cc_start: 0.9135 (t0) cc_final: 0.8592 (t0) REVERT: S 224 ASN cc_start: 0.8386 (t0) cc_final: 0.7481 (t0) REVERT: T 22 ASN cc_start: 0.8018 (m-40) cc_final: 0.7633 (m-40) REVERT: T 40 ARG cc_start: 0.9086 (tmm-80) cc_final: 0.8876 (tmm-80) REVERT: T 216 ARG cc_start: 0.8230 (tpp-160) cc_final: 0.7504 (tpp80) REVERT: T 224 ASN cc_start: 0.8517 (t0) cc_final: 0.6117 (p0) REVERT: T 227 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8039 (mp0) REVERT: V 206 VAL cc_start: 0.8529 (t) cc_final: 0.8198 (p) REVERT: W 26 PHE cc_start: 0.7935 (m-80) cc_final: 0.7379 (m-10) REVERT: W 215 MET cc_start: 0.9142 (mmm) cc_final: 0.8500 (mmm) REVERT: X 63 ILE cc_start: 0.9704 (mm) cc_final: 0.9198 (tt) REVERT: X 84 GLN cc_start: 0.8037 (tt0) cc_final: 0.7444 (tm-30) REVERT: X 190 GLU cc_start: 0.8188 (tp30) cc_final: 0.7735 (tm-30) REVERT: X 216 ARG cc_start: 0.8871 (mmm-85) cc_final: 0.8064 (tpp80) REVERT: Y 38 LYS cc_start: 0.9125 (mttt) cc_final: 0.8854 (tttt) REVERT: Y 74 ASN cc_start: 0.9071 (t0) cc_final: 0.8716 (t0) REVERT: Y 89 ASP cc_start: 0.8706 (m-30) cc_final: 0.8467 (m-30) REVERT: Y 161 ASN cc_start: 0.8938 (m-40) cc_final: 0.8617 (p0) REVERT: Z 22 ASN cc_start: 0.7204 (m-40) cc_final: 0.6920 (m-40) REVERT: Z 40 ARG cc_start: 0.9088 (ttp80) cc_final: 0.8575 (ttt90) REVERT: Z 57 ASP cc_start: 0.8948 (m-30) cc_final: 0.8140 (m-30) REVERT: Z 69 ARG cc_start: 0.8679 (tpp80) cc_final: 0.8335 (tpp80) REVERT: Z 147 MET cc_start: 0.8302 (mmm) cc_final: 0.8048 (mtt) REVERT: Z 193 ASP cc_start: 0.8834 (m-30) cc_final: 0.7749 (p0) REVERT: Z 227 GLU cc_start: 0.8673 (OUTLIER) cc_final: 0.8440 (mp0) REVERT: AA 41 GLN cc_start: 0.8821 (tp-100) cc_final: 0.8334 (tm-30) REVERT: AA 48 GLU cc_start: 0.8556 (tm-30) cc_final: 0.8229 (pp20) REVERT: AA 63 ILE cc_start: 0.9640 (mm) cc_final: 0.9263 (tt) REVERT: AA 91 SER cc_start: 0.8966 (OUTLIER) cc_final: 0.8273 (p) REVERT: AA 190 GLU cc_start: 0.8505 (tp30) cc_final: 0.7956 (tm-30) REVERT: AA 216 ARG cc_start: 0.8336 (tpp-160) cc_final: 0.8093 (tpp80) REVERT: BA 22 ASN cc_start: 0.8047 (m-40) cc_final: 0.7502 (m-40) REVERT: BA 41 GLN cc_start: 0.9024 (tp40) cc_final: 0.8627 (tm-30) REVERT: BA 56 ASN cc_start: 0.7816 (OUTLIER) cc_final: 0.7383 (t0) REVERT: BA 128 ARG cc_start: 0.8925 (tpp80) cc_final: 0.8357 (mmm-85) REVERT: BA 154 GLU cc_start: 0.8260 (pp20) cc_final: 0.7542 (pp20) REVERT: BA 224 ASN cc_start: 0.8602 (t0) cc_final: 0.7648 (t0) REVERT: CA 216 ARG cc_start: 0.8245 (tpp-160) cc_final: 0.7886 (tpp80) REVERT: DA 128 ARG cc_start: 0.8891 (ptp-110) cc_final: 0.8652 (mtm110) REVERT: DA 213 GLU cc_start: 0.8556 (tm-30) cc_final: 0.7850 (tm-30) REVERT: DA 224 ASN cc_start: 0.8495 (t0) cc_final: 0.7990 (t0) REVERT: EA 56 ASN cc_start: 0.8377 (m-40) cc_final: 0.7920 (m-40) REVERT: EA 190 GLU cc_start: 0.8161 (tp30) cc_final: 0.7793 (tp30) REVERT: GA 137 TYR cc_start: 0.8218 (p90) cc_final: 0.7743 (p90) REVERT: HA 40 ARG cc_start: 0.8597 (ttp-170) cc_final: 0.8117 (ptm160) REVERT: HA 63 ILE cc_start: 0.9720 (mm) cc_final: 0.9230 (tt) REVERT: HA 114 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7709 (pm20) REVERT: HA 149 MET cc_start: 0.8590 (pmm) cc_final: 0.8256 (pmm) REVERT: HA 150 ASN cc_start: 0.9128 (t0) cc_final: 0.8756 (t0) REVERT: HA 216 ARG cc_start: 0.8730 (mmm-85) cc_final: 0.8464 (mmm-85) REVERT: IA 122 GLU cc_start: 0.9019 (tp30) cc_final: 0.8605 (tm-30) REVERT: IA 129 ASP cc_start: 0.8076 (m-30) cc_final: 0.7339 (p0) REVERT: IA 190 GLU cc_start: 0.8316 (tt0) cc_final: 0.7963 (tm-30) REVERT: JA 22 ASN cc_start: 0.7694 (m-40) cc_final: 0.7321 (m-40) REVERT: JA 60 ILE cc_start: 0.9270 (OUTLIER) cc_final: 0.9051 (tp) REVERT: JA 156 PHE cc_start: 0.9295 (OUTLIER) cc_final: 0.8702 (p90) REVERT: JA 193 ASP cc_start: 0.8782 (m-30) cc_final: 0.7800 (p0) REVERT: KA 53 LEU cc_start: 0.8749 (OUTLIER) cc_final: 0.8215 (pp) REVERT: KA 63 ILE cc_start: 0.9614 (mm) cc_final: 0.9319 (tt) REVERT: KA 122 GLU cc_start: 0.8957 (tp30) cc_final: 0.8378 (tp30) REVERT: KA 224 ASN cc_start: 0.8721 (m110) cc_final: 0.8460 (t0) REVERT: LA 22 ASN cc_start: 0.8129 (m-40) cc_final: 0.7695 (m-40) REVERT: LA 41 GLN cc_start: 0.8552 (tp-100) cc_final: 0.8095 (tp-100) REVERT: LA 56 ASN cc_start: 0.8081 (m110) cc_final: 0.7570 (t0) REVERT: LA 193 ASP cc_start: 0.8736 (t0) cc_final: 0.8489 (p0) REVERT: LA 216 ARG cc_start: 0.8239 (tpp-160) cc_final: 0.8007 (tpp-160) REVERT: LA 224 ASN cc_start: 0.8720 (t0) cc_final: 0.7796 (t0) REVERT: LA 230 LEU cc_start: 0.8662 (mm) cc_final: 0.8401 (mt) REVERT: MA 48 GLU cc_start: 0.8632 (tm-30) cc_final: 0.8387 (tm-30) REVERT: MA 69 ARG cc_start: 0.9137 (tpp80) cc_final: 0.8820 (tpp80) REVERT: MA 89 ASP cc_start: 0.8793 (m-30) cc_final: 0.8213 (m-30) REVERT: MA 190 GLU cc_start: 0.8297 (tm-30) cc_final: 0.7813 (tm-30) REVERT: MA 224 ASN cc_start: 0.8508 (t0) cc_final: 0.8093 (t0) REVERT: NA 128 ARG cc_start: 0.8804 (ptp-110) cc_final: 0.8568 (mtm110) REVERT: NA 224 ASN cc_start: 0.8692 (t0) cc_final: 0.7567 (t0) REVERT: NA 227 GLU cc_start: 0.9046 (mt-10) cc_final: 0.8518 (mt-10) REVERT: OA 128 ARG cc_start: 0.8953 (ptp90) cc_final: 0.8536 (mtm110) REVERT: OA 138 GLN cc_start: 0.7938 (mm-40) cc_final: 0.7690 (mm-40) REVERT: OA 216 ARG cc_start: 0.8708 (tpp-160) cc_final: 0.8461 (tpp-160) REVERT: OA 217 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7958 (tm-30) REVERT: PA 84 GLN cc_start: 0.8225 (tt0) cc_final: 0.7539 (tm-30) REVERT: PA 137 TYR cc_start: 0.8147 (p90) cc_final: 0.7745 (p90) REVERT: PA 150 ASN cc_start: 0.9022 (t0) cc_final: 0.8449 (t0) REVERT: QA 122 GLU cc_start: 0.8662 (tp30) cc_final: 0.8343 (tp30) REVERT: QA 138 GLN cc_start: 0.8716 (mm-40) cc_final: 0.8363 (mm110) REVERT: QA 160 ILE cc_start: 0.9042 (OUTLIER) cc_final: 0.8710 (pt) REVERT: QA 190 GLU cc_start: 0.8378 (mm-30) cc_final: 0.8107 (mm-30) REVERT: RA 22 ASN cc_start: 0.7105 (m-40) cc_final: 0.6862 (t0) REVERT: RA 41 GLN cc_start: 0.8904 (tp40) cc_final: 0.8642 (tm-30) REVERT: RA 190 GLU cc_start: 0.8679 (tp30) cc_final: 0.8349 (tm-30) REVERT: RA 224 ASN cc_start: 0.8576 (t0) cc_final: 0.7888 (t0) REVERT: SA 22 ASN cc_start: 0.7863 (m-40) cc_final: 0.7446 (m-40) REVERT: SA 51 TYR cc_start: 0.7153 (p90) cc_final: 0.6844 (p90) REVERT: SA 52 LYS cc_start: 0.9175 (tppt) cc_final: 0.8916 (tppt) REVERT: SA 69 ARG cc_start: 0.9264 (tpp80) cc_final: 0.9047 (tpp80) REVERT: SA 77 TRP cc_start: 0.8542 (OUTLIER) cc_final: 0.8126 (t60) REVERT: SA 193 ASP cc_start: 0.8183 (OUTLIER) cc_final: 0.7959 (p0) REVERT: TA 216 ARG cc_start: 0.8846 (ptm-80) cc_final: 0.8250 (ptm-80) REVERT: TA 223 GLU cc_start: 0.8502 (tp30) cc_final: 0.8042 (mm-30) REVERT: VA 37 LEU cc_start: 0.9380 (mt) cc_final: 0.9132 (mt) REVERT: VA 85 PHE cc_start: 0.8649 (m-80) cc_final: 0.7956 (m-80) REVERT: VA 224 ASN cc_start: 0.8345 (OUTLIER) cc_final: 0.8079 (p0) REVERT: WA 190 GLU cc_start: 0.7884 (tm-30) cc_final: 0.7470 (tm-30) REVERT: XA 25 PHE cc_start: 0.9146 (OUTLIER) cc_final: 0.8608 (p90) REVERT: XA 40 ARG cc_start: 0.8328 (ttp-170) cc_final: 0.7677 (ptm160) REVERT: XA 63 ILE cc_start: 0.9334 (tp) cc_final: 0.9114 (tp) REVERT: XA 128 ARG cc_start: 0.7807 (ptp-110) cc_final: 0.7314 (ptp-110) REVERT: XA 150 ASN cc_start: 0.9070 (t0) cc_final: 0.8772 (t0) REVERT: XA 161 ASN cc_start: 0.8454 (m-40) cc_final: 0.8246 (p0) REVERT: XA 190 GLU cc_start: 0.8218 (tp30) cc_final: 0.7671 (tm-30) REVERT: YA 122 GLU cc_start: 0.9150 (tp30) cc_final: 0.8808 (tp30) REVERT: YA 128 ARG cc_start: 0.9116 (tpp80) cc_final: 0.8886 (tpp80) REVERT: YA 149 MET cc_start: 0.9068 (pmm) cc_final: 0.8545 (pmm) REVERT: YA 216 ARG cc_start: 0.8780 (mmm160) cc_final: 0.8404 (tpm170) REVERT: ZA 50 ARG cc_start: 0.8782 (mmm160) cc_final: 0.8273 (tpt90) REVERT: ZA 88 VAL cc_start: 0.9375 (t) cc_final: 0.9130 (t) REVERT: ZA 154 GLU cc_start: 0.8077 (OUTLIER) cc_final: 0.7534 (pp20) REVERT: AB 85 PHE cc_start: 0.7790 (m-80) cc_final: 0.7447 (m-80) REVERT: AB 190 GLU cc_start: 0.8294 (tm-30) cc_final: 0.7865 (tm-30) REVERT: BB 77 TRP cc_start: 0.8055 (p-90) cc_final: 0.7495 (p-90) REVERT: BB 83 ARG cc_start: 0.7763 (mmm160) cc_final: 0.7027 (tpt170) REVERT: BB 84 GLN cc_start: 0.7725 (tt0) cc_final: 0.7374 (tm-30) REVERT: BB 149 MET cc_start: 0.8668 (mtm) cc_final: 0.8426 (ptp) REVERT: BB 150 ASN cc_start: 0.8878 (t0) cc_final: 0.8503 (t0) REVERT: BB 190 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7582 (tm-30) REVERT: BB 216 ARG cc_start: 0.7839 (ttp80) cc_final: 0.7442 (ttp80) REVERT: CB 25 PHE cc_start: 0.9046 (OUTLIER) cc_final: 0.8546 (p90) REVERT: CB 63 ILE cc_start: 0.9320 (tp) cc_final: 0.9094 (tp) REVERT: CB 98 THR cc_start: 0.9072 (p) cc_final: 0.8817 (t) REVERT: CB 128 ARG cc_start: 0.7719 (ptp-110) cc_final: 0.7177 (ptp-110) REVERT: CB 150 ASN cc_start: 0.8968 (t0) cc_final: 0.8610 (t0) REVERT: CB 216 ARG cc_start: 0.8474 (tpp80) cc_final: 0.7884 (tpp80) REVERT: DB 56 ASN cc_start: 0.8212 (m-40) cc_final: 0.7888 (m-40) REVERT: DB 63 ILE cc_start: 0.9711 (mm) cc_final: 0.9459 (tt) REVERT: DB 86 ASP cc_start: 0.9046 (p0) cc_final: 0.8593 (p0) REVERT: DB 149 MET cc_start: 0.8961 (pmm) cc_final: 0.8464 (pmm) REVERT: DB 216 ARG cc_start: 0.8904 (mmm160) cc_final: 0.8453 (tpp-160) REVERT: EB 69 ARG cc_start: 0.9181 (tpp80) cc_final: 0.8968 (tpp80) REVERT: EB 150 ASN cc_start: 0.8899 (t0) cc_final: 0.8265 (t0) REVERT: EB 190 GLU cc_start: 0.8505 (mm-30) cc_final: 0.8143 (mm-30) REVERT: FB 56 ASN cc_start: 0.8196 (m-40) cc_final: 0.7883 (m-40) REVERT: FB 63 ILE cc_start: 0.9398 (mm) cc_final: 0.9169 (tt) REVERT: FB 122 GLU cc_start: 0.8670 (tp30) cc_final: 0.8406 (tp30) REVERT: FB 134 PRO cc_start: 0.9324 (Cg_exo) cc_final: 0.8818 (Cg_endo) REVERT: FB 138 GLN cc_start: 0.8806 (mm-40) cc_final: 0.8335 (mm-40) REVERT: FB 160 ILE cc_start: 0.8935 (OUTLIER) cc_final: 0.8555 (pt) REVERT: FB 216 ARG cc_start: 0.8237 (tpp-160) cc_final: 0.7904 (tpp-160) REVERT: FB 224 ASN cc_start: 0.8646 (m-40) cc_final: 0.7908 (t0) REVERT: GB 224 ASN cc_start: 0.8433 (t0) cc_final: 0.7330 (t0) REVERT: HB 22 ASN cc_start: 0.7899 (m-40) cc_final: 0.7464 (t0) REVERT: HB 190 GLU cc_start: 0.8200 (tm-30) cc_final: 0.7997 (tm-30) REVERT: IB 52 LYS cc_start: 0.9365 (tppt) cc_final: 0.8981 (tppt) REVERT: IB 85 PHE cc_start: 0.8235 (m-80) cc_final: 0.8033 (m-80) REVERT: IB 224 ASN cc_start: 0.8516 (t0) cc_final: 0.7995 (t0) REVERT: IB 227 GLU cc_start: 0.8743 (mm-30) cc_final: 0.8491 (mm-30) outliers start: 369 outliers final: 279 residues processed: 1629 average time/residue: 0.9446 time to fit residues: 2529.1925 Evaluate side-chains 1508 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 1203 time to evaluate : 8.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASN Chi-restraints excluded: chain A residue 141 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 24 HIS Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 121 LYS Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 67 CYS Chi-restraints excluded: chain D residue 86 ASP Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 210 VAL Chi-restraints excluded: chain E residue 144 ILE Chi-restraints excluded: chain E residue 170 VAL Chi-restraints excluded: chain E residue 215 MET Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 178 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 22 ASN Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 156 PHE Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 86 ASP Chi-restraints excluded: chain H residue 147 MET Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 168 LEU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 59 LEU Chi-restraints excluded: chain I residue 67 CYS Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain I residue 216 ARG Chi-restraints excluded: chain J residue 22 ASN Chi-restraints excluded: chain J residue 46 SER Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 125 LYS Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 161 ASN Chi-restraints excluded: chain J residue 164 GLN Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain K residue 22 ASN Chi-restraints excluded: chain K residue 65 VAL Chi-restraints excluded: chain K residue 100 LEU Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain L residue 193 ASP Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain M residue 53 LEU Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 137 TYR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 120 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 22 ASN Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 138 GLN Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain P residue 22 ASN Chi-restraints excluded: chain Q residue 22 ASN Chi-restraints excluded: chain Q residue 57 ASP Chi-restraints excluded: chain Q residue 75 SER Chi-restraints excluded: chain Q residue 119 THR Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 137 TYR Chi-restraints excluded: chain S residue 65 VAL Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 149 MET Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 56 ASN Chi-restraints excluded: chain T residue 59 LEU Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain V residue 22 ASN Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 153 VAL Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 216 ARG Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain V residue 219 LYS Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain W residue 154 GLU Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 153 VAL Chi-restraints excluded: chain X residue 198 THR Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 117 SER Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain Z residue 96 THR Chi-restraints excluded: chain Z residue 100 LEU Chi-restraints excluded: chain Z residue 168 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain Z residue 227 GLU Chi-restraints excluded: chain AA residue 89 ASP Chi-restraints excluded: chain AA residue 91 SER Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 227 GLU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 73 VAL Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain BA residue 228 LEU Chi-restraints excluded: chain CA residue 22 ASN Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 65 VAL Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain CA residue 144 ILE Chi-restraints excluded: chain CA residue 224 ASN Chi-restraints excluded: chain DA residue 34 SER Chi-restraints excluded: chain DA residue 193 ASP Chi-restraints excluded: chain EA residue 137 TYR Chi-restraints excluded: chain EA residue 192 ASP Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain FA residue 22 ASN Chi-restraints excluded: chain FA residue 77 TRP Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 218 LEU Chi-restraints excluded: chain GA residue 22 ASN Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 142 ILE Chi-restraints excluded: chain HA residue 144 ILE Chi-restraints excluded: chain HA residue 153 VAL Chi-restraints excluded: chain HA residue 192 ASP Chi-restraints excluded: chain HA residue 193 ASP Chi-restraints excluded: chain HA residue 198 THR Chi-restraints excluded: chain IA residue 86 ASP Chi-restraints excluded: chain IA residue 198 THR Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 60 ILE Chi-restraints excluded: chain JA residue 63 ILE Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain KA residue 53 LEU Chi-restraints excluded: chain KA residue 89 ASP Chi-restraints excluded: chain KA residue 160 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 206 VAL Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain LA residue 228 LEU Chi-restraints excluded: chain MA residue 22 ASN Chi-restraints excluded: chain MA residue 63 ILE Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 144 ILE Chi-restraints excluded: chain MA residue 167 ILE Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 167 ILE Chi-restraints excluded: chain NA residue 193 ASP Chi-restraints excluded: chain NA residue 196 VAL Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 137 TYR Chi-restraints excluded: chain OA residue 193 ASP Chi-restraints excluded: chain OA residue 196 VAL Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain QA residue 22 ASN Chi-restraints excluded: chain QA residue 153 VAL Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain QA residue 170 VAL Chi-restraints excluded: chain RA residue 39 LEU Chi-restraints excluded: chain RA residue 96 THR Chi-restraints excluded: chain RA residue 147 MET Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain RA residue 206 VAL Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 77 TRP Chi-restraints excluded: chain SA residue 138 GLN Chi-restraints excluded: chain SA residue 156 PHE Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 193 ASP Chi-restraints excluded: chain SA residue 196 VAL Chi-restraints excluded: chain SA residue 200 SER Chi-restraints excluded: chain TA residue 193 ASP Chi-restraints excluded: chain TA residue 218 LEU Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 73 VAL Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain VA residue 22 ASN Chi-restraints excluded: chain VA residue 73 VAL Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain VA residue 218 LEU Chi-restraints excluded: chain VA residue 224 ASN Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 65 VAL Chi-restraints excluded: chain XA residue 86 ASP Chi-restraints excluded: chain XA residue 142 ILE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain YA residue 98 THR Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain YA residue 193 ASP Chi-restraints excluded: chain YA residue 221 VAL Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 105 VAL Chi-restraints excluded: chain ZA residue 154 GLU Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain ZA residue 224 ASN Chi-restraints excluded: chain AB residue 22 ASN Chi-restraints excluded: chain AB residue 73 VAL Chi-restraints excluded: chain AB residue 200 SER Chi-restraints excluded: chain AB residue 229 LEU Chi-restraints excluded: chain BB residue 22 ASN Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain BB residue 200 SER Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 65 VAL Chi-restraints excluded: chain CB residue 144 ILE Chi-restraints excluded: chain CB residue 159 ILE Chi-restraints excluded: chain CB residue 170 VAL Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 221 VAL Chi-restraints excluded: chain EB residue 54 SER Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain FB residue 22 ASN Chi-restraints excluded: chain FB residue 117 SER Chi-restraints excluded: chain FB residue 160 ILE Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 193 ASP Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 39 LEU Chi-restraints excluded: chain GB residue 43 LEU Chi-restraints excluded: chain GB residue 96 THR Chi-restraints excluded: chain GB residue 154 GLU Chi-restraints excluded: chain GB residue 173 THR Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 198 THR Chi-restraints excluded: chain HB residue 200 SER Chi-restraints excluded: chain IB residue 104 ILE Chi-restraints excluded: chain IB residue 145 SER Chi-restraints excluded: chain IB residue 153 VAL Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Chi-restraints excluded: chain IB residue 218 LEU 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: 0.4980 chunk 1061 optimal weight: 2.9990 chunk 1131 optimal weight: 5.9990 chunk 681 optimal weight: 4.9990 chunk 493 optimal weight: 0.6980 chunk 888 optimal weight: 0.9980 chunk 347 optimal weight: 8.9990 chunk 1022 optimal weight: 0.8980 chunk 1070 optimal weight: 1.9990 chunk 1127 optimal weight: 1.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 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** ** H 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 41 GLN ** M 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 138 GLN ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 138 GLN T 56 ASN V 150 ASN W 182 ASN Y 22 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 74 ASN ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AA 161 ASN HA 161 ASN OA 138 GLN ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** VA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 194 GLN AB 150 ASN CB 161 ASN ** HB 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8373 moved from start: 1.5939 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= 0.200 Angle : 0.655 11.925 131820 Z= 0.337 Chirality : 0.046 0.392 15960 Planarity : 0.005 0.061 16860 Dihedral : 4.940 84.770 13200 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.59 % Favored : 98.41 % Rotamer: Outliers : 3.11 % Allowed : 23.71 % Favored : 73.17 % 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: 1.16 (0.07), residues: 12480 helix: 2.07 (0.08), residues: 4200 sheet: 0.69 (0.12), residues: 1440 loop : 0.01 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP V 77 HIS 0.004 0.001 HISFA 24 PHE 0.023 0.002 PHE C 26 TYR 0.019 0.002 TYRDA 137 ARG 0.013 0.001 ARGKA 69 *********************** 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 1649 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1322 time to evaluate : 9.092 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: A 138 GLN cc_start: 0.8903 (mm110) cc_final: 0.8594 (mm110) REVERT: A 190 GLU cc_start: 0.8349 (tt0) cc_final: 0.7914 (tm-30) REVERT: A 216 ARG cc_start: 0.8707 (mtp85) cc_final: 0.8354 (tpp80) REVERT: B 22 ASN cc_start: 0.7505 (m-40) cc_final: 0.7251 (m-40) REVERT: B 190 GLU cc_start: 0.7836 (tm-30) cc_final: 0.7490 (tm-30) REVERT: B 216 ARG cc_start: 0.8618 (mtp85) cc_final: 0.8130 (tpp-160) REVERT: C 22 ASN cc_start: 0.6961 (m110) cc_final: 0.6749 (t0) REVERT: C 41 GLN cc_start: 0.8441 (pp30) cc_final: 0.8035 (pp30) REVERT: C 137 TYR cc_start: 0.8591 (p90) cc_final: 0.8225 (p90) REVERT: C 190 GLU cc_start: 0.7796 (tm-30) cc_final: 0.7515 (tm-30) REVERT: E 137 TYR cc_start: 0.8199 (p90) cc_final: 0.7722 (p90) REVERT: E 215 MET cc_start: 0.8169 (OUTLIER) cc_final: 0.7663 (tmm) REVERT: F 156 PHE cc_start: 0.8905 (OUTLIER) cc_final: 0.7781 (p90) REVERT: G 86 ASP cc_start: 0.8648 (m-30) cc_final: 0.8431 (p0) REVERT: G 147 MET cc_start: 0.8516 (pmm) cc_final: 0.8090 (pmm) REVERT: G 190 GLU cc_start: 0.7843 (tm-30) cc_final: 0.7601 (tm-30) REVERT: H 22 ASN cc_start: 0.6979 (m110) cc_final: 0.6727 (t0) REVERT: H 86 ASP cc_start: 0.8274 (OUTLIER) cc_final: 0.8066 (p0) REVERT: H 168 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.8251 (tp) REVERT: H 224 ASN cc_start: 0.8571 (m-40) cc_final: 0.8350 (t0) REVERT: I 59 LEU cc_start: 0.9589 (OUTLIER) cc_final: 0.9147 (mm) REVERT: I 154 GLU cc_start: 0.8168 (pp20) cc_final: 0.7885 (pp20) REVERT: I 193 ASP cc_start: 0.8794 (OUTLIER) cc_final: 0.7676 (p0) REVERT: I 224 ASN cc_start: 0.8704 (m-40) cc_final: 0.8368 (m-40) REVERT: J 86 ASP cc_start: 0.8052 (OUTLIER) cc_final: 0.7839 (p0) REVERT: J 137 TYR cc_start: 0.8272 (p90) cc_final: 0.7669 (p90) REVERT: J 190 GLU cc_start: 0.8228 (tp30) cc_final: 0.7657 (tm-30) REVERT: J 216 ARG cc_start: 0.8658 (mmm-85) cc_final: 0.8398 (mmm-85) REVERT: K 128 ARG cc_start: 0.8147 (mtm-85) cc_final: 0.7703 (mtm-85) REVERT: K 216 ARG cc_start: 0.8171 (tpp-160) cc_final: 0.7784 (tpp80) REVERT: K 224 ASN cc_start: 0.8337 (t0) cc_final: 0.7063 (t0) REVERT: K 227 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8663 (mt-10) REVERT: L 41 GLN cc_start: 0.9408 (tm-30) cc_final: 0.9136 (tm-30) REVERT: L 147 MET cc_start: 0.8457 (ptp) cc_final: 0.8234 (ptm) REVERT: L 216 ARG cc_start: 0.8037 (tpp-160) cc_final: 0.7730 (tpp-160) REVERT: L 224 ASN cc_start: 0.8303 (t0) cc_final: 0.7633 (t0) REVERT: M 57 ASP cc_start: 0.8123 (OUTLIER) cc_final: 0.7756 (t0) REVERT: M 216 ARG cc_start: 0.8716 (tpp-160) cc_final: 0.8225 (tpp-160) REVERT: N 35 LYS cc_start: 0.9165 (mttt) cc_final: 0.8566 (tptt) REVERT: N 50 ARG cc_start: 0.8070 (mmp80) cc_final: 0.7713 (mmp80) REVERT: N 128 ARG cc_start: 0.8923 (ttm110) cc_final: 0.8055 (mtm110) REVERT: N 224 ASN cc_start: 0.8623 (t0) cc_final: 0.8123 (t0) REVERT: O 128 ARG cc_start: 0.8240 (mtm-85) cc_final: 0.7918 (mtm-85) REVERT: O 138 GLN cc_start: 0.7531 (OUTLIER) cc_final: 0.7120 (mp10) REVERT: O 216 ARG cc_start: 0.7996 (tpp-160) cc_final: 0.7518 (tpp-160) REVERT: O 224 ASN cc_start: 0.8406 (t0) cc_final: 0.5639 (t0) REVERT: O 227 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8350 (mp0) REVERT: O 230 LEU cc_start: 0.8769 (tp) cc_final: 0.8565 (tp) REVERT: P 50 ARG cc_start: 0.7451 (mmp80) cc_final: 0.7088 (mmp-170) REVERT: P 128 ARG cc_start: 0.8229 (mtm110) cc_final: 0.7861 (mtm-85) REVERT: P 161 ASN cc_start: 0.8904 (t0) cc_final: 0.8630 (t0) REVERT: P 224 ASN cc_start: 0.8543 (t0) cc_final: 0.7323 (t0) REVERT: P 227 GLU cc_start: 0.8977 (mt-10) cc_final: 0.8653 (mt-10) REVERT: Q 41 GLN cc_start: 0.9383 (tm-30) cc_final: 0.9122 (tm-30) REVERT: Q 83 ARG cc_start: 0.8645 (tpt-90) cc_final: 0.8392 (tpt170) REVERT: Q 84 GLN cc_start: 0.8076 (tm-30) cc_final: 0.7389 (tm-30) REVERT: Q 85 PHE cc_start: 0.7297 (m-80) cc_final: 0.7022 (m-80) REVERT: Q 128 ARG cc_start: 0.9010 (ptp-110) cc_final: 0.8651 (mtm-85) REVERT: Q 147 MET cc_start: 0.8113 (ptp) cc_final: 0.7849 (ptp) REVERT: Q 192 ASP cc_start: 0.7675 (t0) cc_final: 0.7240 (t0) REVERT: Q 216 ARG cc_start: 0.8488 (tpp-160) cc_final: 0.7968 (tpp-160) REVERT: Q 224 ASN cc_start: 0.8341 (t0) cc_final: 0.7645 (t0) REVERT: R 40 ARG cc_start: 0.8681 (tmm-80) cc_final: 0.8406 (tmm-80) REVERT: R 56 ASN cc_start: 0.7849 (m-40) cc_final: 0.7269 (m-40) REVERT: S 59 LEU cc_start: 0.9548 (mt) cc_final: 0.9264 (mp) REVERT: S 147 MET cc_start: 0.8662 (ptp) cc_final: 0.8446 (ptt) REVERT: S 150 ASN cc_start: 0.8990 (t0) cc_final: 0.8426 (t0) REVERT: S 224 ASN cc_start: 0.8318 (t0) cc_final: 0.7409 (t0) REVERT: T 22 ASN cc_start: 0.8000 (m-40) cc_final: 0.7613 (m-40) REVERT: T 40 ARG cc_start: 0.9043 (tmm-80) cc_final: 0.8815 (ttt-90) REVERT: T 56 ASN cc_start: 0.8335 (OUTLIER) cc_final: 0.7735 (t0) REVERT: T 138 GLN cc_start: 0.7713 (pm20) cc_final: 0.7362 (pm20) REVERT: T 216 ARG cc_start: 0.8176 (tpp-160) cc_final: 0.7442 (tpp80) REVERT: T 224 ASN cc_start: 0.8470 (t0) cc_final: 0.6568 (p0) REVERT: T 227 GLU cc_start: 0.8898 (mt-10) cc_final: 0.8537 (mp0) REVERT: V 206 VAL cc_start: 0.8413 (t) cc_final: 0.8081 (p) REVERT: W 26 PHE cc_start: 0.7929 (m-80) cc_final: 0.7336 (m-10) REVERT: X 63 ILE cc_start: 0.9718 (mm) cc_final: 0.9203 (tt) REVERT: X 84 GLN cc_start: 0.8041 (tt0) cc_final: 0.7491 (tm-30) REVERT: X 114 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7703 (pm20) REVERT: X 190 GLU cc_start: 0.8214 (tp30) cc_final: 0.7744 (tm-30) REVERT: X 216 ARG cc_start: 0.8885 (mmm-85) cc_final: 0.8126 (tpp80) REVERT: Y 38 LYS cc_start: 0.9140 (mttt) cc_final: 0.8879 (pttt) REVERT: Y 74 ASN cc_start: 0.9037 (t0) cc_final: 0.8695 (t0) REVERT: Y 89 ASP cc_start: 0.8786 (m-30) cc_final: 0.8542 (m-30) REVERT: Y 147 MET cc_start: 0.8422 (ptp) cc_final: 0.7983 (ptt) REVERT: Y 161 ASN cc_start: 0.8898 (m-40) cc_final: 0.8629 (p0) REVERT: Y 190 GLU cc_start: 0.7802 (tm-30) cc_final: 0.7564 (tm-30) REVERT: Z 22 ASN cc_start: 0.7653 (m-40) cc_final: 0.7259 (m-40) REVERT: Z 40 ARG cc_start: 0.9062 (ttp80) cc_final: 0.8537 (ttt90) REVERT: Z 57 ASP cc_start: 0.8903 (m-30) cc_final: 0.8131 (m-30) REVERT: Z 147 MET cc_start: 0.8307 (mmm) cc_final: 0.8080 (mtt) REVERT: Z 193 ASP cc_start: 0.8795 (m-30) cc_final: 0.7732 (p0) REVERT: AA 41 GLN cc_start: 0.8810 (tp-100) cc_final: 0.8292 (tm-30) REVERT: AA 48 GLU cc_start: 0.8643 (tm-30) cc_final: 0.8325 (pp20) REVERT: AA 63 ILE cc_start: 0.9674 (mm) cc_final: 0.9300 (tt) REVERT: AA 91 SER cc_start: 0.8824 (OUTLIER) cc_final: 0.8122 (p) REVERT: AA 122 GLU cc_start: 0.8785 (mm-30) cc_final: 0.8546 (tp30) REVERT: AA 190 GLU cc_start: 0.8495 (tp30) cc_final: 0.7866 (tm-30) REVERT: BA 22 ASN cc_start: 0.8065 (m-40) cc_final: 0.7643 (m-40) REVERT: BA 41 GLN cc_start: 0.8998 (tp40) cc_final: 0.8699 (tm-30) REVERT: BA 56 ASN cc_start: 0.7863 (OUTLIER) cc_final: 0.7465 (t0) REVERT: BA 128 ARG cc_start: 0.8905 (tpp80) cc_final: 0.8273 (mmm-85) REVERT: BA 154 GLU cc_start: 0.8227 (pp20) cc_final: 0.7545 (pp20) REVERT: BA 224 ASN cc_start: 0.8584 (t0) cc_final: 0.7685 (t0) REVERT: CA 216 ARG cc_start: 0.8157 (tpp-160) cc_final: 0.7823 (tpp80) REVERT: DA 213 GLU cc_start: 0.8533 (tm-30) cc_final: 0.7516 (tm-30) REVERT: DA 216 ARG cc_start: 0.8331 (ttp80) cc_final: 0.7945 (tmm-80) REVERT: DA 224 ASN cc_start: 0.8653 (t0) cc_final: 0.7970 (t0) REVERT: DA 227 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8251 (mm-30) REVERT: EA 56 ASN cc_start: 0.8335 (m-40) cc_final: 0.7944 (m-40) REVERT: EA 190 GLU cc_start: 0.8167 (tp30) cc_final: 0.7782 (tp30) REVERT: FA 182 ASN cc_start: 0.8105 (m110) cc_final: 0.7900 (m110) REVERT: FA 216 ARG cc_start: 0.8389 (ttp-110) cc_final: 0.7873 (ptp90) REVERT: GA 137 TYR cc_start: 0.8527 (p90) cc_final: 0.8143 (p90) REVERT: HA 50 ARG cc_start: 0.7892 (tpt90) cc_final: 0.7594 (tpt90) REVERT: HA 63 ILE cc_start: 0.9731 (mm) cc_final: 0.9231 (tt) REVERT: HA 114 GLU cc_start: 0.8310 (OUTLIER) cc_final: 0.7786 (pm20) REVERT: HA 122 GLU cc_start: 0.8646 (tp30) cc_final: 0.8422 (tp30) REVERT: HA 149 MET cc_start: 0.8604 (pmm) cc_final: 0.8239 (pmm) REVERT: HA 150 ASN cc_start: 0.8939 (t0) cc_final: 0.8125 (t0) REVERT: HA 216 ARG cc_start: 0.8712 (mmm-85) cc_final: 0.8415 (mmm-85) REVERT: IA 122 GLU cc_start: 0.9002 (tp30) cc_final: 0.8587 (tm-30) REVERT: IA 190 GLU cc_start: 0.8298 (tt0) cc_final: 0.7999 (tm-30) REVERT: JA 22 ASN cc_start: 0.7363 (m-40) cc_final: 0.7085 (m-40) REVERT: JA 60 ILE cc_start: 0.9281 (OUTLIER) cc_final: 0.9067 (tp) REVERT: JA 156 PHE cc_start: 0.9292 (OUTLIER) cc_final: 0.8636 (p90) REVERT: JA 193 ASP cc_start: 0.8855 (m-30) cc_final: 0.7707 (p0) REVERT: JA 216 ARG cc_start: 0.8421 (ptp-110) cc_final: 0.7710 (ttm110) REVERT: KA 26 PHE cc_start: 0.7954 (m-80) cc_final: 0.7672 (m-10) REVERT: KA 48 GLU cc_start: 0.8570 (tm-30) cc_final: 0.8231 (pp20) REVERT: KA 63 ILE cc_start: 0.9622 (mm) cc_final: 0.9184 (tt) REVERT: KA 122 GLU cc_start: 0.8945 (tp30) cc_final: 0.8370 (tp30) REVERT: KA 224 ASN cc_start: 0.8593 (m110) cc_final: 0.7997 (t0) REVERT: KA 227 GLU cc_start: 0.8877 (mt-10) cc_final: 0.8306 (mt-10) REVERT: LA 22 ASN cc_start: 0.8069 (m-40) cc_final: 0.7601 (m-40) REVERT: LA 40 ARG cc_start: 0.8805 (tmm-80) cc_final: 0.8542 (tmm-80) REVERT: LA 41 GLN cc_start: 0.8682 (tp-100) cc_final: 0.8077 (tp-100) REVERT: LA 56 ASN cc_start: 0.8100 (m110) cc_final: 0.7622 (t0) REVERT: LA 193 ASP cc_start: 0.8667 (t0) cc_final: 0.8462 (p0) REVERT: LA 224 ASN cc_start: 0.8712 (t0) cc_final: 0.7810 (t0) REVERT: MA 69 ARG cc_start: 0.9092 (tpp80) cc_final: 0.8815 (tpp80) REVERT: MA 89 ASP cc_start: 0.8674 (m-30) cc_final: 0.8130 (m-30) REVERT: MA 190 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7777 (tm-30) REVERT: MA 224 ASN cc_start: 0.8479 (t0) cc_final: 0.8057 (t0) REVERT: NA 224 ASN cc_start: 0.8782 (t0) cc_final: 0.7547 (t0) REVERT: NA 227 GLU cc_start: 0.8917 (mt-10) cc_final: 0.8455 (mt-10) REVERT: OA 84 GLN cc_start: 0.8299 (tm-30) cc_final: 0.8075 (tm-30) REVERT: OA 138 GLN cc_start: 0.8170 (mm110) cc_final: 0.7963 (mm-40) REVERT: OA 149 MET cc_start: 0.8908 (mtm) cc_final: 0.8506 (pmm) REVERT: OA 216 ARG cc_start: 0.8692 (tpp-160) cc_final: 0.8401 (tpp-160) REVERT: PA 84 GLN cc_start: 0.8219 (tt0) cc_final: 0.7577 (tm-30) REVERT: PA 137 TYR cc_start: 0.8110 (p90) cc_final: 0.7674 (p90) REVERT: PA 150 ASN cc_start: 0.8932 (t0) cc_final: 0.8537 (t0) REVERT: QA 122 GLU cc_start: 0.8655 (tp30) cc_final: 0.8352 (tp30) REVERT: QA 138 GLN cc_start: 0.8743 (mm-40) cc_final: 0.8428 (mm110) REVERT: QA 160 ILE cc_start: 0.9036 (OUTLIER) cc_final: 0.8694 (pt) REVERT: RA 22 ASN cc_start: 0.7345 (m-40) cc_final: 0.6997 (t0) REVERT: RA 190 GLU cc_start: 0.8673 (tp30) cc_final: 0.8355 (tm-30) REVERT: RA 224 ASN cc_start: 0.8367 (t0) cc_final: 0.7327 (t0) REVERT: SA 22 ASN cc_start: 0.7880 (m-40) cc_final: 0.7416 (t0) REVERT: SA 77 TRP cc_start: 0.8619 (OUTLIER) cc_final: 0.8210 (t60) REVERT: SA 128 ARG cc_start: 0.8754 (mmm160) cc_final: 0.8517 (mmm160) REVERT: SA 136 ASP cc_start: 0.8253 (m-30) cc_final: 0.8039 (m-30) REVERT: SA 193 ASP cc_start: 0.8171 (OUTLIER) cc_final: 0.7944 (p0) REVERT: TA 216 ARG cc_start: 0.8825 (ptm-80) cc_final: 0.8281 (ptm-80) REVERT: TA 223 GLU cc_start: 0.8499 (tp30) cc_final: 0.8088 (mm-30) REVERT: TA 224 ASN cc_start: 0.8440 (t0) cc_final: 0.8209 (t0) REVERT: VA 85 PHE cc_start: 0.8399 (m-80) cc_final: 0.8017 (m-80) REVERT: VA 190 GLU cc_start: 0.8379 (tm-30) cc_final: 0.8017 (tm-30) REVERT: VA 224 ASN cc_start: 0.8291 (OUTLIER) cc_final: 0.8014 (p0) REVERT: XA 25 PHE cc_start: 0.9136 (OUTLIER) cc_final: 0.8591 (p90) REVERT: XA 128 ARG cc_start: 0.7963 (ptp-110) cc_final: 0.7466 (ptp-110) REVERT: XA 150 ASN cc_start: 0.8858 (t0) cc_final: 0.8563 (t0) REVERT: XA 190 GLU cc_start: 0.8263 (tp30) cc_final: 0.8049 (tm-30) REVERT: XA 216 ARG cc_start: 0.8191 (tpp80) cc_final: 0.7978 (tpp-160) REVERT: YA 122 GLU cc_start: 0.9146 (tp30) cc_final: 0.8796 (tp30) REVERT: YA 128 ARG cc_start: 0.9087 (tpp80) cc_final: 0.8835 (tpp80) REVERT: YA 149 MET cc_start: 0.9096 (pmm) cc_final: 0.8581 (pmm) REVERT: ZA 50 ARG cc_start: 0.8763 (mmm160) cc_final: 0.8142 (tpt90) REVERT: ZA 88 VAL cc_start: 0.9363 (t) cc_final: 0.9113 (t) REVERT: ZA 154 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7490 (pp20) REVERT: AB 85 PHE cc_start: 0.8059 (m-80) cc_final: 0.7657 (m-80) REVERT: AB 190 GLU cc_start: 0.8328 (tm-30) cc_final: 0.7848 (tm-30) REVERT: BB 77 TRP cc_start: 0.8128 (p-90) cc_final: 0.7567 (p-90) REVERT: BB 83 ARG cc_start: 0.7600 (mmm160) cc_final: 0.6887 (tpt170) REVERT: BB 84 GLN cc_start: 0.7971 (tt0) cc_final: 0.7509 (tm-30) REVERT: BB 128 ARG cc_start: 0.9385 (ptp-110) cc_final: 0.8829 (mtm-85) REVERT: BB 150 ASN cc_start: 0.8848 (t0) cc_final: 0.8379 (t0) REVERT: BB 216 ARG cc_start: 0.7895 (ttp80) cc_final: 0.7500 (ttp80) REVERT: BB 223 GLU cc_start: 0.8744 (tp30) cc_final: 0.8356 (tm-30) REVERT: CB 25 PHE cc_start: 0.9066 (OUTLIER) cc_final: 0.8503 (p90) REVERT: CB 63 ILE cc_start: 0.9335 (tp) cc_final: 0.9093 (tp) REVERT: CB 98 THR cc_start: 0.9069 (p) cc_final: 0.8794 (t) REVERT: CB 128 ARG cc_start: 0.7779 (ptp-110) cc_final: 0.7362 (ptp-110) REVERT: CB 150 ASN cc_start: 0.9074 (t0) cc_final: 0.8674 (t0) REVERT: CB 216 ARG cc_start: 0.8381 (tpp80) cc_final: 0.7822 (tpp80) REVERT: DB 56 ASN cc_start: 0.8436 (m-40) cc_final: 0.8054 (m-40) REVERT: DB 63 ILE cc_start: 0.9697 (mm) cc_final: 0.9457 (tt) REVERT: DB 86 ASP cc_start: 0.9050 (p0) cc_final: 0.8616 (p0) REVERT: DB 138 GLN cc_start: 0.8281 (mm110) cc_final: 0.8018 (mm-40) REVERT: EB 150 ASN cc_start: 0.7993 (t0) cc_final: 0.7501 (t0) REVERT: EB 190 GLU cc_start: 0.8544 (mm-30) cc_final: 0.8216 (mm-30) REVERT: FB 56 ASN cc_start: 0.8334 (m-40) cc_final: 0.7922 (m-40) REVERT: FB 63 ILE cc_start: 0.9429 (mm) cc_final: 0.9187 (tt) REVERT: FB 122 GLU cc_start: 0.8730 (tp30) cc_final: 0.8456 (tp30) REVERT: FB 134 PRO cc_start: 0.9314 (Cg_exo) cc_final: 0.8819 (Cg_endo) REVERT: FB 138 GLN cc_start: 0.8820 (mm-40) cc_final: 0.8441 (mm-40) REVERT: FB 215 MET cc_start: 0.9195 (mmm) cc_final: 0.8840 (mmm) REVERT: FB 216 ARG cc_start: 0.8212 (tpp-160) cc_final: 0.7904 (tpp-160) REVERT: FB 224 ASN cc_start: 0.8546 (m-40) cc_final: 0.7823 (t0) REVERT: GB 224 ASN cc_start: 0.8444 (t0) cc_final: 0.7354 (t0) REVERT: HB 22 ASN cc_start: 0.7871 (m-40) cc_final: 0.7431 (t0) REVERT: HB 52 LYS cc_start: 0.9399 (tppt) cc_final: 0.9165 (tppt) REVERT: HB 129 ASP cc_start: 0.8722 (t0) cc_final: 0.8248 (p0) REVERT: HB 216 ARG cc_start: 0.8122 (tpp-160) cc_final: 0.7784 (tpp-160) REVERT: IB 52 LYS cc_start: 0.9368 (tppt) cc_final: 0.8991 (tppt) REVERT: IB 213 GLU cc_start: 0.8643 (tm-30) cc_final: 0.8382 (tm-30) REVERT: IB 224 ASN cc_start: 0.8623 (t0) cc_final: 0.7970 (t0) REVERT: IB 227 GLU cc_start: 0.8751 (mm-30) cc_final: 0.8429 (mm-30) outliers start: 327 outliers final: 256 residues processed: 1570 average time/residue: 0.9668 time to fit residues: 2485.8619 Evaluate side-chains 1472 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 1193 time to evaluate : 11.085 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASN Chi-restraints excluded: chain A residue 141 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 24 HIS Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 210 VAL Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 170 VAL Chi-restraints excluded: chain E residue 215 MET Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 178 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 22 ASN Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 156 PHE Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 86 ASP Chi-restraints excluded: chain H residue 147 MET Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 168 LEU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 59 LEU Chi-restraints excluded: chain I residue 67 CYS Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain I residue 216 ARG Chi-restraints excluded: chain I residue 218 LEU Chi-restraints excluded: chain J residue 22 ASN Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 125 LYS Chi-restraints excluded: chain J residue 161 ASN Chi-restraints excluded: chain K residue 22 ASN Chi-restraints excluded: chain K residue 149 MET Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 137 TYR Chi-restraints excluded: chain M residue 196 VAL Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 22 ASN Chi-restraints excluded: chain O residue 75 SER Chi-restraints excluded: chain O residue 137 TYR Chi-restraints excluded: chain O residue 138 GLN Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain P residue 22 ASN Chi-restraints excluded: chain P residue 149 MET Chi-restraints excluded: chain Q residue 22 ASN Chi-restraints excluded: chain Q residue 75 SER Chi-restraints excluded: chain Q residue 119 THR Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 196 VAL Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 137 TYR Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 149 MET Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 56 ASN Chi-restraints excluded: chain T residue 59 LEU Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain V residue 22 ASN Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 216 ARG Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain W residue 154 GLU Chi-restraints excluded: chain W residue 189 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 114 GLU Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 153 VAL Chi-restraints excluded: chain X residue 198 THR Chi-restraints excluded: chain Y residue 117 SER Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 193 ASP Chi-restraints excluded: chain Y residue 198 THR Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain Z residue 94 VAL Chi-restraints excluded: chain Z residue 96 THR Chi-restraints excluded: chain Z residue 100 LEU Chi-restraints excluded: chain Z residue 156 PHE Chi-restraints excluded: chain Z residue 168 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain AA residue 43 LEU Chi-restraints excluded: chain AA residue 91 SER Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 193 ASP Chi-restraints excluded: chain AA residue 227 GLU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 73 VAL Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 193 ASP Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain BA residue 228 LEU Chi-restraints excluded: chain CA residue 22 ASN Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 65 VAL Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain DA residue 193 ASP Chi-restraints excluded: chain EA residue 137 TYR Chi-restraints excluded: chain EA residue 142 ILE Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain FA residue 22 ASN Chi-restraints excluded: chain FA residue 77 TRP Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 218 LEU Chi-restraints excluded: chain GA residue 22 ASN Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain GA residue 138 GLN Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 142 ILE Chi-restraints excluded: chain HA residue 144 ILE Chi-restraints excluded: chain HA residue 153 VAL Chi-restraints excluded: chain HA residue 192 ASP Chi-restraints excluded: chain HA residue 193 ASP Chi-restraints excluded: chain HA residue 198 THR Chi-restraints excluded: chain IA residue 86 ASP Chi-restraints excluded: chain IA residue 198 THR Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 60 ILE Chi-restraints excluded: chain JA residue 63 ILE Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain KA residue 160 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 202 ASP Chi-restraints excluded: chain KA residue 206 VAL Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain LA residue 228 LEU Chi-restraints excluded: chain MA residue 22 ASN Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 193 ASP Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 167 ILE Chi-restraints excluded: chain NA residue 193 ASP Chi-restraints excluded: chain NA residue 196 VAL Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 137 TYR Chi-restraints excluded: chain OA residue 193 ASP Chi-restraints excluded: chain OA residue 196 VAL Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain QA residue 22 ASN Chi-restraints excluded: chain QA residue 153 VAL Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain QA residue 170 VAL Chi-restraints excluded: chain RA residue 39 LEU Chi-restraints excluded: chain RA residue 147 MET Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain RA residue 206 VAL Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 77 TRP Chi-restraints excluded: chain SA residue 138 GLN Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 193 ASP Chi-restraints excluded: chain SA residue 200 SER Chi-restraints excluded: chain SA residue 230 LEU Chi-restraints excluded: chain TA residue 218 LEU Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain VA residue 22 ASN Chi-restraints excluded: chain VA residue 73 VAL Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain VA residue 218 LEU Chi-restraints excluded: chain VA residue 224 ASN Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain YA residue 193 ASP Chi-restraints excluded: chain YA residue 221 VAL Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 105 VAL Chi-restraints excluded: chain ZA residue 154 GLU Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 193 ASP Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain AB residue 22 ASN Chi-restraints excluded: chain AB residue 73 VAL Chi-restraints excluded: chain AB residue 150 ASN Chi-restraints excluded: chain AB residue 200 SER Chi-restraints excluded: chain AB residue 229 LEU Chi-restraints excluded: chain BB residue 22 ASN Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 65 VAL Chi-restraints excluded: chain CB residue 144 ILE Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 221 VAL Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain EB residue 181 GLU Chi-restraints excluded: chain FB residue 22 ASN Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 24 HIS Chi-restraints excluded: chain GB residue 39 LEU Chi-restraints excluded: chain GB residue 43 LEU Chi-restraints excluded: chain GB residue 96 THR Chi-restraints excluded: chain GB residue 154 GLU Chi-restraints excluded: chain GB residue 173 THR Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 193 ASP Chi-restraints excluded: chain HB residue 198 THR Chi-restraints excluded: chain HB residue 200 SER Chi-restraints excluded: chain IB residue 145 SER Chi-restraints excluded: chain IB residue 153 VAL Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Chi-restraints excluded: chain IB residue 218 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 743 optimal weight: 5.9990 chunk 1196 optimal weight: 0.0020 chunk 730 optimal weight: 0.7980 chunk 567 optimal weight: 7.9990 chunk 831 optimal weight: 5.9990 chunk 1255 optimal weight: 0.1980 chunk 1155 optimal weight: 0.7980 chunk 999 optimal weight: 3.9990 chunk 103 optimal weight: 4.9990 chunk 772 optimal weight: 7.9990 chunk 612 optimal weight: 2.9990 overall best weight: 0.9590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 74 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 ** F 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 56 ASN ** M 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 150 ASN ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 74 ASN Z 84 GLN ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** HA 161 ASN ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 56 ASN ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** VA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 194 GLN ** AB 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 161 ASN 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: 0.8371 moved from start: 1.6070 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 97020 Z= 0.201 Angle : 0.670 13.093 131820 Z= 0.342 Chirality : 0.046 0.220 15960 Planarity : 0.005 0.067 16860 Dihedral : 4.895 84.228 13200 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 13.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 2.90 % Allowed : 24.03 % Favored : 73.08 % 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: 1.19 (0.07), residues: 12480 helix: 2.08 (0.08), residues: 4200 sheet: 0.72 (0.12), residues: 1440 loop : 0.04 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP V 77 HIS 0.004 0.001 HISFA 24 PHE 0.027 0.002 PHE M 156 TYR 0.023 0.002 TYRSA 51 ARG 0.018 0.001 ARG C 50 ********************** 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 1559 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1255 time to evaluate : 8.785 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: A 138 GLN cc_start: 0.9011 (mm110) cc_final: 0.8689 (mm110) REVERT: A 190 GLU cc_start: 0.8296 (tt0) cc_final: 0.7902 (tm-30) REVERT: A 207 ASP cc_start: 0.8435 (t70) cc_final: 0.8227 (t70) REVERT: A 216 ARG cc_start: 0.8698 (mtp85) cc_final: 0.8267 (tpp80) REVERT: B 22 ASN cc_start: 0.7619 (m-40) cc_final: 0.7390 (m-40) REVERT: B 121 LYS cc_start: 0.9158 (OUTLIER) cc_final: 0.8757 (pttt) REVERT: B 131 LYS cc_start: 0.8881 (mtmm) cc_final: 0.8581 (ptpp) REVERT: B 190 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7466 (tm-30) REVERT: B 216 ARG cc_start: 0.8610 (mtp85) cc_final: 0.8150 (tpp-160) REVERT: C 41 GLN cc_start: 0.8415 (pp30) cc_final: 0.7997 (pp30) REVERT: C 137 TYR cc_start: 0.8623 (p90) cc_final: 0.8265 (p90) REVERT: C 190 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7407 (tm-30) REVERT: E 50 ARG cc_start: 0.8851 (ptm-80) cc_final: 0.8364 (ptm-80) REVERT: E 137 TYR cc_start: 0.8214 (p90) cc_final: 0.7741 (p90) REVERT: E 215 MET cc_start: 0.8159 (OUTLIER) cc_final: 0.7931 (tmm) REVERT: F 156 PHE cc_start: 0.8815 (OUTLIER) cc_final: 0.7683 (p90) REVERT: G 147 MET cc_start: 0.8587 (pmm) cc_final: 0.8185 (pmm) REVERT: G 190 GLU cc_start: 0.7848 (tm-30) cc_final: 0.7595 (tm-30) REVERT: G 215 MET cc_start: 0.9547 (mmm) cc_final: 0.9155 (mmm) REVERT: G 216 ARG cc_start: 0.8449 (mtp85) cc_final: 0.8147 (tpp-160) REVERT: H 22 ASN cc_start: 0.6802 (m110) cc_final: 0.6550 (t0) REVERT: H 168 LEU cc_start: 0.8462 (OUTLIER) cc_final: 0.8225 (tp) REVERT: H 224 ASN cc_start: 0.8549 (m-40) cc_final: 0.8199 (t0) REVERT: I 59 LEU cc_start: 0.9591 (OUTLIER) cc_final: 0.9162 (mm) REVERT: I 69 ARG cc_start: 0.9185 (tpp80) cc_final: 0.8953 (tpp80) REVERT: I 154 GLU cc_start: 0.8138 (pp20) cc_final: 0.7856 (pp20) REVERT: I 193 ASP cc_start: 0.8782 (OUTLIER) cc_final: 0.7655 (p0) REVERT: I 224 ASN cc_start: 0.8694 (m-40) cc_final: 0.8489 (m-40) REVERT: J 86 ASP cc_start: 0.8009 (OUTLIER) cc_final: 0.7791 (p0) REVERT: J 190 GLU cc_start: 0.8049 (tp30) cc_final: 0.7833 (tm-30) REVERT: K 85 PHE cc_start: 0.7888 (m-80) cc_final: 0.7457 (m-80) REVERT: K 128 ARG cc_start: 0.8170 (mtm-85) cc_final: 0.7847 (mtm-85) REVERT: K 216 ARG cc_start: 0.8157 (tpp-160) cc_final: 0.7774 (tpp80) REVERT: K 224 ASN cc_start: 0.8283 (t0) cc_final: 0.7039 (t0) REVERT: K 227 GLU cc_start: 0.9034 (mt-10) cc_final: 0.8639 (mt-10) REVERT: L 41 GLN cc_start: 0.9430 (tm-30) cc_final: 0.9153 (tm-30) REVERT: L 84 GLN cc_start: 0.7999 (tm-30) cc_final: 0.7738 (tm-30) REVERT: L 147 MET cc_start: 0.8450 (ptp) cc_final: 0.8236 (ptm) REVERT: L 216 ARG cc_start: 0.8103 (tpp-160) cc_final: 0.7867 (tpp-160) REVERT: L 224 ASN cc_start: 0.8344 (t0) cc_final: 0.7631 (t0) REVERT: M 57 ASP cc_start: 0.8115 (OUTLIER) cc_final: 0.7760 (t0) REVERT: M 216 ARG cc_start: 0.8719 (tpp-160) cc_final: 0.8217 (tpp-160) REVERT: N 35 LYS cc_start: 0.9169 (mttt) cc_final: 0.8562 (tptt) REVERT: N 78 ARG cc_start: 0.8414 (mmm160) cc_final: 0.8203 (mmm160) REVERT: N 128 ARG cc_start: 0.8934 (ttm110) cc_final: 0.8058 (mtm-85) REVERT: N 216 ARG cc_start: 0.8320 (tpp-160) cc_final: 0.7819 (tpp-160) REVERT: N 224 ASN cc_start: 0.8450 (t0) cc_final: 0.7914 (t0) REVERT: O 40 ARG cc_start: 0.9105 (tmm-80) cc_final: 0.8725 (tmm-80) REVERT: O 128 ARG cc_start: 0.8113 (mtm-85) cc_final: 0.7729 (mtm-85) REVERT: O 216 ARG cc_start: 0.7959 (tpp-160) cc_final: 0.7486 (tpp-160) REVERT: O 224 ASN cc_start: 0.8371 (t0) cc_final: 0.5481 (t0) REVERT: O 227 GLU cc_start: 0.8976 (mt-10) cc_final: 0.8240 (mp0) REVERT: P 50 ARG cc_start: 0.7717 (mmp80) cc_final: 0.7373 (mmp-170) REVERT: P 128 ARG cc_start: 0.8256 (mtm110) cc_final: 0.7943 (mtm-85) REVERT: P 161 ASN cc_start: 0.8900 (t0) cc_final: 0.8631 (t0) REVERT: P 224 ASN cc_start: 0.8470 (t0) cc_final: 0.7328 (t0) REVERT: P 227 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8702 (mt-10) REVERT: Q 41 GLN cc_start: 0.9385 (tm-30) cc_final: 0.9134 (tm-30) REVERT: Q 83 ARG cc_start: 0.8631 (tpt-90) cc_final: 0.8388 (tpt170) REVERT: Q 84 GLN cc_start: 0.8019 (tm-30) cc_final: 0.7338 (tm-30) REVERT: Q 85 PHE cc_start: 0.7553 (m-80) cc_final: 0.7288 (m-80) REVERT: Q 128 ARG cc_start: 0.8961 (ptp-110) cc_final: 0.8670 (mtm-85) REVERT: Q 147 MET cc_start: 0.8075 (ptp) cc_final: 0.7827 (ptp) REVERT: Q 192 ASP cc_start: 0.7696 (t0) cc_final: 0.7252 (t0) REVERT: Q 207 ASP cc_start: 0.8618 (m-30) cc_final: 0.8354 (p0) REVERT: Q 216 ARG cc_start: 0.8472 (tpp-160) cc_final: 0.7931 (tpp-160) REVERT: Q 224 ASN cc_start: 0.8306 (t0) cc_final: 0.7597 (t0) REVERT: R 40 ARG cc_start: 0.8679 (tmm-80) cc_final: 0.8418 (tmm-80) REVERT: R 56 ASN cc_start: 0.7807 (m-40) cc_final: 0.7317 (m-40) REVERT: R 149 MET cc_start: 0.8818 (mtm) cc_final: 0.8581 (pmm) REVERT: R 190 GLU cc_start: 0.8749 (tp30) cc_final: 0.8470 (tp30) REVERT: S 35 LYS cc_start: 0.9184 (mttt) cc_final: 0.8580 (tptt) REVERT: S 147 MET cc_start: 0.8650 (ptp) cc_final: 0.8428 (ptt) REVERT: S 150 ASN cc_start: 0.8969 (t0) cc_final: 0.8387 (t0) REVERT: S 224 ASN cc_start: 0.8316 (t0) cc_final: 0.7407 (t0) REVERT: T 22 ASN cc_start: 0.7990 (m-40) cc_final: 0.7606 (m-40) REVERT: T 58 PHE cc_start: 0.8632 (m-80) cc_final: 0.8424 (m-80) REVERT: T 147 MET cc_start: 0.9083 (pmm) cc_final: 0.8629 (pmm) REVERT: T 216 ARG cc_start: 0.7934 (tpp-160) cc_final: 0.7062 (tpp80) REVERT: T 224 ASN cc_start: 0.8456 (t0) cc_final: 0.6573 (p0) REVERT: T 227 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8535 (mp0) REVERT: V 128 ARG cc_start: 0.8760 (mmm160) cc_final: 0.8476 (mmm160) REVERT: V 206 VAL cc_start: 0.8493 (t) cc_final: 0.8160 (p) REVERT: W 26 PHE cc_start: 0.7737 (m-80) cc_final: 0.7088 (m-10) REVERT: W 215 MET cc_start: 0.9285 (tpp) cc_final: 0.9068 (mmm) REVERT: X 63 ILE cc_start: 0.9703 (mm) cc_final: 0.9184 (tt) REVERT: X 84 GLN cc_start: 0.8072 (tt0) cc_final: 0.7515 (tm-30) REVERT: X 114 GLU cc_start: 0.8246 (OUTLIER) cc_final: 0.7716 (pm20) REVERT: X 190 GLU cc_start: 0.8241 (tp30) cc_final: 0.7759 (tm-30) REVERT: X 216 ARG cc_start: 0.8874 (mmm-85) cc_final: 0.8105 (tpp80) REVERT: Y 38 LYS cc_start: 0.9148 (mttt) cc_final: 0.8885 (pttt) REVERT: Y 74 ASN cc_start: 0.9045 (t0) cc_final: 0.8717 (t0) REVERT: Y 89 ASP cc_start: 0.8776 (m-30) cc_final: 0.8527 (m-30) REVERT: Y 147 MET cc_start: 0.8393 (ptp) cc_final: 0.7963 (ptt) REVERT: Y 161 ASN cc_start: 0.8949 (m-40) cc_final: 0.8671 (p0) REVERT: Y 190 GLU cc_start: 0.7860 (tm-30) cc_final: 0.7642 (tm-30) REVERT: Z 22 ASN cc_start: 0.7555 (m-40) cc_final: 0.7138 (m-40) REVERT: Z 40 ARG cc_start: 0.9079 (ttp80) cc_final: 0.8727 (ttt-90) REVERT: Z 57 ASP cc_start: 0.8845 (m-30) cc_final: 0.8043 (m-30) REVERT: Z 147 MET cc_start: 0.8320 (mmm) cc_final: 0.8100 (mtt) REVERT: Z 193 ASP cc_start: 0.8799 (m-30) cc_final: 0.7734 (p0) REVERT: AA 41 GLN cc_start: 0.8788 (tp-100) cc_final: 0.8277 (tm-30) REVERT: AA 48 GLU cc_start: 0.8717 (tm-30) cc_final: 0.8411 (pp20) REVERT: AA 63 ILE cc_start: 0.9680 (mm) cc_final: 0.9304 (tt) REVERT: AA 190 GLU cc_start: 0.8486 (tp30) cc_final: 0.7852 (tm-30) REVERT: BA 22 ASN cc_start: 0.8084 (m-40) cc_final: 0.7633 (m-40) REVERT: BA 41 GLN cc_start: 0.8990 (tp40) cc_final: 0.8707 (tm-30) REVERT: BA 56 ASN cc_start: 0.7837 (OUTLIER) cc_final: 0.7479 (t0) REVERT: BA 128 ARG cc_start: 0.8878 (tpp80) cc_final: 0.8219 (mmm-85) REVERT: BA 154 GLU cc_start: 0.8235 (pp20) cc_final: 0.7549 (pp20) REVERT: BA 224 ASN cc_start: 0.8587 (t0) cc_final: 0.7658 (t0) REVERT: CA 207 ASP cc_start: 0.8599 (m-30) cc_final: 0.8275 (p0) REVERT: CA 216 ARG cc_start: 0.8105 (tpp-160) cc_final: 0.7796 (tpp80) REVERT: DA 213 GLU cc_start: 0.8527 (tm-30) cc_final: 0.8248 (tm-30) REVERT: DA 224 ASN cc_start: 0.8552 (t0) cc_final: 0.7840 (t0) REVERT: DA 227 GLU cc_start: 0.8745 (mm-30) cc_final: 0.8218 (mm-30) REVERT: EA 190 GLU cc_start: 0.8187 (tp30) cc_final: 0.7775 (tp30) REVERT: EA 216 ARG cc_start: 0.8602 (tpp-160) cc_final: 0.8165 (tpp80) REVERT: FA 85 PHE cc_start: 0.8485 (m-10) cc_final: 0.8243 (m-10) REVERT: FA 182 ASN cc_start: 0.8102 (m110) cc_final: 0.7899 (m110) REVERT: HA 50 ARG cc_start: 0.7969 (tpt90) cc_final: 0.7743 (tpt90) REVERT: HA 63 ILE cc_start: 0.9718 (mm) cc_final: 0.9220 (tt) REVERT: HA 114 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.7814 (pm20) REVERT: HA 147 MET cc_start: 0.8497 (ptm) cc_final: 0.8181 (ptp) REVERT: HA 149 MET cc_start: 0.8606 (pmm) cc_final: 0.8243 (pmm) REVERT: HA 150 ASN cc_start: 0.8879 (t0) cc_final: 0.8041 (t0) REVERT: HA 216 ARG cc_start: 0.8697 (mmm-85) cc_final: 0.8397 (mmm-85) REVERT: IA 122 GLU cc_start: 0.9038 (tp30) cc_final: 0.8612 (tm-30) REVERT: IA 190 GLU cc_start: 0.8305 (tt0) cc_final: 0.7987 (tm-30) REVERT: JA 22 ASN cc_start: 0.7359 (m-40) cc_final: 0.7066 (m-40) REVERT: JA 60 ILE cc_start: 0.9277 (OUTLIER) cc_final: 0.9049 (tp) REVERT: JA 156 PHE cc_start: 0.9289 (OUTLIER) cc_final: 0.8638 (p90) REVERT: JA 193 ASP cc_start: 0.8843 (m-30) cc_final: 0.7705 (p0) REVERT: JA 216 ARG cc_start: 0.8398 (ptp-110) cc_final: 0.7916 (ttm110) REVERT: KA 26 PHE cc_start: 0.7934 (m-80) cc_final: 0.7589 (m-10) REVERT: KA 48 GLU cc_start: 0.8761 (tm-30) cc_final: 0.8478 (pp20) REVERT: KA 63 ILE cc_start: 0.9644 (mm) cc_final: 0.9240 (tt) REVERT: KA 122 GLU cc_start: 0.8918 (tp30) cc_final: 0.8326 (tp30) REVERT: KA 224 ASN cc_start: 0.8613 (m110) cc_final: 0.8040 (t0) REVERT: KA 227 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8307 (mt-10) REVERT: LA 22 ASN cc_start: 0.8050 (m-40) cc_final: 0.7571 (m-40) REVERT: LA 40 ARG cc_start: 0.8812 (tmm-80) cc_final: 0.8574 (tmm-80) REVERT: LA 41 GLN cc_start: 0.8676 (tp-100) cc_final: 0.8080 (tp-100) REVERT: LA 56 ASN cc_start: 0.8057 (m110) cc_final: 0.7588 (t0) REVERT: LA 69 ARG cc_start: 0.7968 (mpt-90) cc_final: 0.7563 (mtt90) REVERT: LA 224 ASN cc_start: 0.8714 (t0) cc_final: 0.7799 (t0) REVERT: MA 69 ARG cc_start: 0.9048 (tpp80) cc_final: 0.8549 (tpp80) REVERT: MA 89 ASP cc_start: 0.8666 (m-30) cc_final: 0.8116 (m-30) REVERT: MA 190 GLU cc_start: 0.8185 (tm-30) cc_final: 0.7781 (tm-30) REVERT: MA 224 ASN cc_start: 0.8482 (t0) cc_final: 0.8264 (t0) REVERT: NA 224 ASN cc_start: 0.8487 (t0) cc_final: 0.7276 (t0) REVERT: NA 227 GLU cc_start: 0.8908 (mt-10) cc_final: 0.8449 (mt-10) REVERT: OA 84 GLN cc_start: 0.8282 (tm-30) cc_final: 0.8052 (tm-30) REVERT: OA 138 GLN cc_start: 0.8073 (mm110) cc_final: 0.7835 (mm110) REVERT: OA 149 MET cc_start: 0.8924 (mtm) cc_final: 0.8487 (pmm) REVERT: OA 216 ARG cc_start: 0.8679 (tpp-160) cc_final: 0.8390 (tpp-160) REVERT: PA 84 GLN cc_start: 0.8218 (tt0) cc_final: 0.7591 (tm-30) REVERT: PA 137 TYR cc_start: 0.8104 (p90) cc_final: 0.7668 (p90) REVERT: PA 150 ASN cc_start: 0.8950 (t0) cc_final: 0.8479 (t0) REVERT: QA 122 GLU cc_start: 0.8652 (tp30) cc_final: 0.8347 (tp30) REVERT: QA 138 GLN cc_start: 0.8811 (mm-40) cc_final: 0.8477 (mm110) REVERT: QA 214 TRP cc_start: 0.9650 (t60) cc_final: 0.9381 (t60) REVERT: RA 22 ASN cc_start: 0.7359 (m-40) cc_final: 0.6970 (t0) REVERT: RA 190 GLU cc_start: 0.8679 (tp30) cc_final: 0.8361 (tm-30) REVERT: RA 224 ASN cc_start: 0.8410 (t0) cc_final: 0.7371 (t0) REVERT: SA 22 ASN cc_start: 0.7860 (m-40) cc_final: 0.7391 (t0) REVERT: SA 77 TRP cc_start: 0.8600 (OUTLIER) cc_final: 0.8276 (t60) REVERT: SA 128 ARG cc_start: 0.8841 (mmm160) cc_final: 0.8625 (mmm160) REVERT: SA 193 ASP cc_start: 0.8234 (OUTLIER) cc_final: 0.7927 (p0) REVERT: TA 216 ARG cc_start: 0.8829 (ptm-80) cc_final: 0.8303 (ptm-80) REVERT: TA 223 GLU cc_start: 0.8469 (tp30) cc_final: 0.8056 (mm-30) REVERT: TA 224 ASN cc_start: 0.8421 (t0) cc_final: 0.8191 (t0) REVERT: VA 85 PHE cc_start: 0.8312 (m-80) cc_final: 0.7953 (m-80) REVERT: VA 190 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7998 (tm-30) REVERT: VA 224 ASN cc_start: 0.8297 (OUTLIER) cc_final: 0.8030 (p0) REVERT: XA 25 PHE cc_start: 0.9131 (OUTLIER) cc_final: 0.8581 (p90) REVERT: XA 128 ARG cc_start: 0.7894 (ptp-110) cc_final: 0.7429 (ptp-110) REVERT: XA 138 GLN cc_start: 0.8182 (mm-40) cc_final: 0.7753 (mm110) REVERT: XA 150 ASN cc_start: 0.8790 (t0) cc_final: 0.8322 (t0) REVERT: YA 122 GLU cc_start: 0.9121 (tp30) cc_final: 0.8785 (tp30) REVERT: YA 216 ARG cc_start: 0.8682 (mmm160) cc_final: 0.8384 (tpm170) REVERT: ZA 50 ARG cc_start: 0.8814 (mmm160) cc_final: 0.8244 (tpt90) REVERT: ZA 88 VAL cc_start: 0.9359 (t) cc_final: 0.9118 (t) REVERT: ZA 154 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7423 (pp20) REVERT: AB 85 PHE cc_start: 0.7934 (m-80) cc_final: 0.7400 (m-80) REVERT: AB 190 GLU cc_start: 0.8288 (tm-30) cc_final: 0.7853 (tm-30) REVERT: AB 216 ARG cc_start: 0.7873 (tpp-160) cc_final: 0.7571 (tpp80) REVERT: BB 50 ARG cc_start: 0.8012 (mtp-110) cc_final: 0.7608 (tpt90) REVERT: BB 77 TRP cc_start: 0.8203 (p-90) cc_final: 0.7630 (p-90) REVERT: BB 83 ARG cc_start: 0.7470 (mmm160) cc_final: 0.7128 (tpt170) REVERT: BB 84 GLN cc_start: 0.7969 (tt0) cc_final: 0.7683 (tm-30) REVERT: BB 128 ARG cc_start: 0.9373 (ptp-110) cc_final: 0.8844 (mtm-85) REVERT: BB 150 ASN cc_start: 0.8759 (t0) cc_final: 0.8352 (t0) REVERT: BB 216 ARG cc_start: 0.7866 (ttp80) cc_final: 0.7462 (ttp80) REVERT: BB 223 GLU cc_start: 0.8820 (tp30) cc_final: 0.8468 (tm-30) REVERT: CB 25 PHE cc_start: 0.9050 (OUTLIER) cc_final: 0.8445 (p90) REVERT: CB 63 ILE cc_start: 0.9360 (tp) cc_final: 0.9145 (tp) REVERT: CB 78 ARG cc_start: 0.8705 (mtp85) cc_final: 0.8481 (mtm-85) REVERT: CB 98 THR cc_start: 0.9049 (p) cc_final: 0.8783 (t) REVERT: CB 128 ARG cc_start: 0.7840 (ptp-110) cc_final: 0.7428 (ptp-110) REVERT: CB 150 ASN cc_start: 0.8985 (t0) cc_final: 0.8632 (t0) REVERT: CB 216 ARG cc_start: 0.8340 (tpp80) cc_final: 0.7999 (tpp80) REVERT: DB 56 ASN cc_start: 0.8278 (m-40) cc_final: 0.7902 (m-40) REVERT: DB 63 ILE cc_start: 0.9694 (mm) cc_final: 0.9439 (tt) REVERT: DB 86 ASP cc_start: 0.8891 (p0) cc_final: 0.8492 (p0) REVERT: DB 149 MET cc_start: 0.9158 (pmm) cc_final: 0.8550 (pmm) REVERT: EB 190 GLU cc_start: 0.8508 (mm-30) cc_final: 0.8178 (mm-30) REVERT: FB 63 ILE cc_start: 0.9405 (mm) cc_final: 0.9162 (tt) REVERT: FB 122 GLU cc_start: 0.8725 (tp30) cc_final: 0.8457 (tp30) REVERT: FB 134 PRO cc_start: 0.9264 (Cg_exo) cc_final: 0.8741 (Cg_endo) REVERT: FB 138 GLN cc_start: 0.8803 (mm-40) cc_final: 0.8428 (mm-40) REVERT: FB 215 MET cc_start: 0.9165 (mmm) cc_final: 0.8786 (mmm) REVERT: FB 216 ARG cc_start: 0.8208 (tpp-160) cc_final: 0.7901 (tpp-160) REVERT: FB 224 ASN cc_start: 0.8545 (m-40) cc_final: 0.7842 (t0) REVERT: GB 224 ASN cc_start: 0.8444 (t0) cc_final: 0.7342 (t0) REVERT: HB 22 ASN cc_start: 0.7875 (m-40) cc_final: 0.7454 (t0) REVERT: HB 52 LYS cc_start: 0.9494 (tppt) cc_final: 0.9255 (tppt) REVERT: HB 216 ARG cc_start: 0.8082 (tpp-160) cc_final: 0.7741 (tpp-160) REVERT: IB 52 LYS cc_start: 0.9333 (tppt) cc_final: 0.8943 (tppt) REVERT: IB 100 LEU cc_start: 0.8287 (pp) cc_final: 0.8037 (pp) REVERT: IB 224 ASN cc_start: 0.8594 (t0) cc_final: 0.7932 (t0) REVERT: IB 227 GLU cc_start: 0.8697 (mm-30) cc_final: 0.8402 (mm-30) outliers start: 304 outliers final: 259 residues processed: 1487 average time/residue: 0.9530 time to fit residues: 2322.3241 Evaluate side-chains 1474 residues out of total 10500 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1196 time to evaluate : 8.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 ASN Chi-restraints excluded: chain A residue 141 THR Chi-restraints excluded: chain A residue 153 VAL Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 193 ASP Chi-restraints excluded: chain B residue 24 HIS Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 121 LYS Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain C residue 63 ILE Chi-restraints excluded: chain C residue 147 MET Chi-restraints excluded: chain C residue 153 VAL Chi-restraints excluded: chain C residue 156 PHE Chi-restraints excluded: chain C residue 193 ASP Chi-restraints excluded: chain D residue 22 ASN Chi-restraints excluded: chain D residue 28 THR Chi-restraints excluded: chain D residue 149 MET Chi-restraints excluded: chain D residue 210 VAL Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 170 VAL Chi-restraints excluded: chain E residue 215 MET Chi-restraints excluded: chain F residue 22 ASN Chi-restraints excluded: chain F residue 141 THR Chi-restraints excluded: chain F residue 153 VAL Chi-restraints excluded: chain F residue 156 PHE Chi-restraints excluded: chain F residue 178 VAL Chi-restraints excluded: chain F residue 193 ASP Chi-restraints excluded: chain G residue 22 ASN Chi-restraints excluded: chain G residue 98 THR Chi-restraints excluded: chain G residue 100 LEU Chi-restraints excluded: chain G residue 156 PHE Chi-restraints excluded: chain H residue 28 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 147 MET Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 156 PHE Chi-restraints excluded: chain H residue 168 LEU Chi-restraints excluded: chain H residue 193 ASP Chi-restraints excluded: chain H residue 206 VAL Chi-restraints excluded: chain I residue 22 ASN Chi-restraints excluded: chain I residue 24 HIS Chi-restraints excluded: chain I residue 28 THR Chi-restraints excluded: chain I residue 59 LEU Chi-restraints excluded: chain I residue 67 CYS Chi-restraints excluded: chain I residue 149 MET Chi-restraints excluded: chain I residue 193 ASP Chi-restraints excluded: chain I residue 210 VAL Chi-restraints excluded: chain I residue 218 LEU Chi-restraints excluded: chain J residue 22 ASN Chi-restraints excluded: chain J residue 86 ASP Chi-restraints excluded: chain J residue 125 LYS Chi-restraints excluded: chain J residue 141 THR Chi-restraints excluded: chain J residue 161 ASN Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain K residue 22 ASN Chi-restraints excluded: chain K residue 56 ASN Chi-restraints excluded: chain K residue 149 MET Chi-restraints excluded: chain K residue 193 ASP Chi-restraints excluded: chain L residue 22 ASN Chi-restraints excluded: chain L residue 75 SER Chi-restraints excluded: chain L residue 153 VAL Chi-restraints excluded: chain L residue 203 HIS Chi-restraints excluded: chain M residue 53 LEU Chi-restraints excluded: chain M residue 57 ASP Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 137 TYR Chi-restraints excluded: chain M residue 142 ILE Chi-restraints excluded: chain M residue 196 VAL Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 75 SER Chi-restraints excluded: chain N residue 88 VAL Chi-restraints excluded: chain N residue 142 ILE Chi-restraints excluded: chain N residue 144 ILE Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 22 ASN Chi-restraints excluded: chain O residue 137 TYR Chi-restraints excluded: chain O residue 196 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain P residue 22 ASN Chi-restraints excluded: chain Q residue 22 ASN Chi-restraints excluded: chain Q residue 119 THR Chi-restraints excluded: chain Q residue 153 VAL Chi-restraints excluded: chain Q residue 167 ILE Chi-restraints excluded: chain Q residue 193 ASP Chi-restraints excluded: chain R residue 88 VAL Chi-restraints excluded: chain R residue 137 TYR Chi-restraints excluded: chain R residue 142 ILE Chi-restraints excluded: chain S residue 88 VAL Chi-restraints excluded: chain S residue 137 TYR Chi-restraints excluded: chain S residue 144 ILE Chi-restraints excluded: chain S residue 149 MET Chi-restraints excluded: chain S residue 170 VAL Chi-restraints excluded: chain S residue 193 ASP Chi-restraints excluded: chain T residue 59 LEU Chi-restraints excluded: chain T residue 75 SER Chi-restraints excluded: chain T residue 196 VAL Chi-restraints excluded: chain T residue 198 THR Chi-restraints excluded: chain V residue 22 ASN Chi-restraints excluded: chain V residue 67 CYS Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 153 VAL Chi-restraints excluded: chain V residue 193 ASP Chi-restraints excluded: chain V residue 216 ARG Chi-restraints excluded: chain V residue 218 LEU Chi-restraints excluded: chain W residue 28 THR Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 153 VAL Chi-restraints excluded: chain W residue 154 GLU Chi-restraints excluded: chain W residue 189 VAL Chi-restraints excluded: chain X residue 65 VAL Chi-restraints excluded: chain X residue 114 GLU Chi-restraints excluded: chain X residue 136 ASP Chi-restraints excluded: chain X residue 153 VAL Chi-restraints excluded: chain Y residue 117 SER Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 210 VAL Chi-restraints excluded: chain Z residue 24 HIS Chi-restraints excluded: chain Z residue 59 LEU Chi-restraints excluded: chain Z residue 84 GLN Chi-restraints excluded: chain Z residue 94 VAL Chi-restraints excluded: chain Z residue 96 THR Chi-restraints excluded: chain Z residue 100 LEU Chi-restraints excluded: chain Z residue 168 LEU Chi-restraints excluded: chain Z residue 192 ASP Chi-restraints excluded: chain Z residue 197 VAL Chi-restraints excluded: chain AA residue 43 LEU Chi-restraints excluded: chain AA residue 170 VAL Chi-restraints excluded: chain AA residue 227 GLU Chi-restraints excluded: chain BA residue 56 ASN Chi-restraints excluded: chain BA residue 73 VAL Chi-restraints excluded: chain BA residue 173 THR Chi-restraints excluded: chain BA residue 190 GLU Chi-restraints excluded: chain BA residue 193 ASP Chi-restraints excluded: chain BA residue 196 VAL Chi-restraints excluded: chain BA residue 198 THR Chi-restraints excluded: chain BA residue 228 LEU Chi-restraints excluded: chain CA residue 22 ASN Chi-restraints excluded: chain CA residue 34 SER Chi-restraints excluded: chain CA residue 65 VAL Chi-restraints excluded: chain CA residue 75 SER Chi-restraints excluded: chain DA residue 193 ASP Chi-restraints excluded: chain EA residue 137 TYR Chi-restraints excluded: chain EA residue 142 ILE Chi-restraints excluded: chain EA residue 193 ASP Chi-restraints excluded: chain FA residue 22 ASN Chi-restraints excluded: chain FA residue 77 TRP Chi-restraints excluded: chain FA residue 133 LYS Chi-restraints excluded: chain FA residue 149 MET Chi-restraints excluded: chain FA residue 153 VAL Chi-restraints excluded: chain FA residue 193 ASP Chi-restraints excluded: chain FA residue 218 LEU Chi-restraints excluded: chain GA residue 22 ASN Chi-restraints excluded: chain GA residue 24 HIS Chi-restraints excluded: chain GA residue 28 THR Chi-restraints excluded: chain GA residue 138 GLN Chi-restraints excluded: chain HA residue 22 ASN Chi-restraints excluded: chain HA residue 65 VAL Chi-restraints excluded: chain HA residue 114 GLU Chi-restraints excluded: chain HA residue 142 ILE Chi-restraints excluded: chain HA residue 153 VAL Chi-restraints excluded: chain HA residue 192 ASP Chi-restraints excluded: chain HA residue 193 ASP Chi-restraints excluded: chain HA residue 198 THR Chi-restraints excluded: chain IA residue 86 ASP Chi-restraints excluded: chain IA residue 210 VAL Chi-restraints excluded: chain JA residue 24 HIS Chi-restraints excluded: chain JA residue 60 ILE Chi-restraints excluded: chain JA residue 63 ILE Chi-restraints excluded: chain JA residue 100 LEU Chi-restraints excluded: chain JA residue 156 PHE Chi-restraints excluded: chain KA residue 160 ILE Chi-restraints excluded: chain KA residue 170 VAL Chi-restraints excluded: chain KA residue 196 VAL Chi-restraints excluded: chain KA residue 202 ASP Chi-restraints excluded: chain KA residue 221 VAL Chi-restraints excluded: chain LA residue 39 LEU Chi-restraints excluded: chain LA residue 173 THR Chi-restraints excluded: chain LA residue 198 THR Chi-restraints excluded: chain LA residue 228 LEU Chi-restraints excluded: chain MA residue 22 ASN Chi-restraints excluded: chain MA residue 75 SER Chi-restraints excluded: chain MA residue 144 ILE Chi-restraints excluded: chain MA residue 189 VAL Chi-restraints excluded: chain MA residue 218 LEU Chi-restraints excluded: chain NA residue 167 ILE Chi-restraints excluded: chain NA residue 193 ASP Chi-restraints excluded: chain NA residue 196 VAL Chi-restraints excluded: chain OA residue 86 ASP Chi-restraints excluded: chain OA residue 88 VAL Chi-restraints excluded: chain OA residue 137 TYR Chi-restraints excluded: chain OA residue 193 ASP Chi-restraints excluded: chain PA residue 22 ASN Chi-restraints excluded: chain PA residue 54 SER Chi-restraints excluded: chain PA residue 153 VAL Chi-restraints excluded: chain QA residue 22 ASN Chi-restraints excluded: chain QA residue 153 VAL Chi-restraints excluded: chain QA residue 170 VAL Chi-restraints excluded: chain RA residue 39 LEU Chi-restraints excluded: chain RA residue 141 THR Chi-restraints excluded: chain RA residue 147 MET Chi-restraints excluded: chain RA residue 173 THR Chi-restraints excluded: chain RA residue 198 THR Chi-restraints excluded: chain RA residue 206 VAL Chi-restraints excluded: chain SA residue 73 VAL Chi-restraints excluded: chain SA residue 77 TRP Chi-restraints excluded: chain SA residue 138 GLN Chi-restraints excluded: chain SA residue 157 THR Chi-restraints excluded: chain SA residue 193 ASP Chi-restraints excluded: chain SA residue 200 SER Chi-restraints excluded: chain SA residue 230 LEU Chi-restraints excluded: chain TA residue 218 LEU Chi-restraints excluded: chain UA residue 24 HIS Chi-restraints excluded: chain UA residue 39 LEU Chi-restraints excluded: chain UA residue 59 LEU Chi-restraints excluded: chain UA residue 73 VAL Chi-restraints excluded: chain UA residue 96 THR Chi-restraints excluded: chain UA residue 105 VAL Chi-restraints excluded: chain UA residue 159 ILE Chi-restraints excluded: chain UA residue 170 VAL Chi-restraints excluded: chain UA residue 173 THR Chi-restraints excluded: chain UA residue 198 THR Chi-restraints excluded: chain VA residue 22 ASN Chi-restraints excluded: chain VA residue 73 VAL Chi-restraints excluded: chain VA residue 200 SER Chi-restraints excluded: chain VA residue 218 LEU Chi-restraints excluded: chain VA residue 224 ASN Chi-restraints excluded: chain WA residue 22 ASN Chi-restraints excluded: chain XA residue 25 PHE Chi-restraints excluded: chain XA residue 178 VAL Chi-restraints excluded: chain XA residue 193 ASP Chi-restraints excluded: chain YA residue 141 THR Chi-restraints excluded: chain YA residue 173 THR Chi-restraints excluded: chain YA residue 193 ASP Chi-restraints excluded: chain YA residue 221 VAL Chi-restraints excluded: chain ZA residue 24 HIS Chi-restraints excluded: chain ZA residue 39 LEU Chi-restraints excluded: chain ZA residue 105 VAL Chi-restraints excluded: chain ZA residue 154 GLU Chi-restraints excluded: chain ZA residue 159 ILE Chi-restraints excluded: chain ZA residue 173 THR Chi-restraints excluded: chain ZA residue 193 ASP Chi-restraints excluded: chain ZA residue 198 THR Chi-restraints excluded: chain AB residue 22 ASN Chi-restraints excluded: chain AB residue 73 VAL Chi-restraints excluded: chain AB residue 200 SER Chi-restraints excluded: chain AB residue 229 LEU Chi-restraints excluded: chain BB residue 22 ASN Chi-restraints excluded: chain BB residue 153 VAL Chi-restraints excluded: chain CB residue 25 PHE Chi-restraints excluded: chain CB residue 65 VAL Chi-restraints excluded: chain CB residue 144 ILE Chi-restraints excluded: chain CB residue 178 VAL Chi-restraints excluded: chain CB residue 193 ASP Chi-restraints excluded: chain DB residue 141 THR Chi-restraints excluded: chain DB residue 173 THR Chi-restraints excluded: chain DB residue 221 VAL Chi-restraints excluded: chain EB residue 54 SER Chi-restraints excluded: chain EB residue 153 VAL Chi-restraints excluded: chain EB residue 181 GLU Chi-restraints excluded: chain FB residue 22 ASN Chi-restraints excluded: chain FB residue 170 VAL Chi-restraints excluded: chain FB residue 193 ASP Chi-restraints excluded: chain FB residue 210 VAL Chi-restraints excluded: chain GB residue 24 HIS Chi-restraints excluded: chain GB residue 39 LEU Chi-restraints excluded: chain GB residue 96 THR Chi-restraints excluded: chain GB residue 154 GLU Chi-restraints excluded: chain GB residue 198 THR Chi-restraints excluded: chain HB residue 73 VAL Chi-restraints excluded: chain HB residue 108 VAL Chi-restraints excluded: chain HB residue 142 ILE Chi-restraints excluded: chain HB residue 157 THR Chi-restraints excluded: chain HB residue 193 ASP Chi-restraints excluded: chain HB residue 198 THR Chi-restraints excluded: chain HB residue 200 SER Chi-restraints excluded: chain IB residue 153 VAL Chi-restraints excluded: chain IB residue 193 ASP Chi-restraints excluded: chain IB residue 198 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 793 optimal weight: 0.9990 chunk 1064 optimal weight: 0.7980 chunk 306 optimal weight: 0.9980 chunk 921 optimal weight: 1.9990 chunk 147 optimal weight: 8.9990 chunk 277 optimal weight: 0.9990 chunk 1001 optimal weight: 3.9990 chunk 418 optimal weight: 4.9990 chunk 1028 optimal weight: 2.9990 chunk 126 optimal weight: 10.0000 chunk 184 optimal weight: 4.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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 ** F 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 150 ASN ** X 22 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** FA 150 ASN ** PA 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** VA 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 194 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CB 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 161 ASN ** HB 182 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.087157 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.070129 restraints weight = 313534.557| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.072302 restraints weight = 187960.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.073714 restraints weight = 135725.706| |-----------------------------------------------------------------------------| r_work (final): 0.3359 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 1.6076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.325 97020 Z= 0.253 Angle : 0.733 59.200 131820 Z= 0.391 Chirality : 0.046 0.341 15960 Planarity : 0.005 0.189 16860 Dihedral : 4.884 84.230 13200 Min Nonbonded Distance : 1.775 Molprobity Statistics. All-atom Clashscore : 15.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 2.83 % Allowed : 24.19 % Favored : 72.98 % Cbeta Deviations : 0.02 % 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: 1.20 (0.07), residues: 12480 helix: 2.09 (0.08), residues: 4200 sheet: 0.72 (0.12), residues: 1440 loop : 0.04 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP V 77 HIS 0.004 0.001 HISFA 24 PHE 0.051 0.002 PHEWA 156 TYR 0.051 0.002 TYR G 51 ARG 0.054 0.001 ARG G 50 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 41205.36 seconds wall clock time: 714 minutes 48.80 seconds (42888.80 seconds total)