Starting phenix.real_space_refine (version: dev) on Sun Apr 10 22:04:28 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ek5_3521/04_2022/6ek5_3521_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ek5_3521/04_2022/6ek5_3521.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ek5_3521/04_2022/6ek5_3521.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ek5_3521/04_2022/6ek5_3521.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ek5_3521/04_2022/6ek5_3521_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ek5_3521/04_2022/6ek5_3521_neut.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.023 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A ARG 81": "NH1" <-> "NH2" Residue "A ARG 109": "NH1" <-> "NH2" Residue "A ARG 144": "NH1" <-> "NH2" Residue "A ARG 203": "NH1" <-> "NH2" Residue "A ARG 206": "NH1" <-> "NH2" Residue "A ARG 249": "NH1" <-> "NH2" Residue "B ARG 81": "NH1" <-> "NH2" Residue "B ARG 109": "NH1" <-> "NH2" Residue "B ARG 144": "NH1" <-> "NH2" Residue "B ARG 203": "NH1" <-> "NH2" Residue "B ARG 206": "NH1" <-> "NH2" Residue "B ARG 249": "NH1" <-> "NH2" Residue "C ARG 81": "NH1" <-> "NH2" Residue "C ARG 109": "NH1" <-> "NH2" Residue "C ARG 144": "NH1" <-> "NH2" Residue "C ARG 203": "NH1" <-> "NH2" Residue "C ARG 206": "NH1" <-> "NH2" Residue "C TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 249": "NH1" <-> "NH2" Residue "D ARG 81": "NH1" <-> "NH2" Residue "D ARG 109": "NH1" <-> "NH2" Residue "D ARG 144": "NH1" <-> "NH2" Residue "D ARG 203": "NH1" <-> "NH2" Residue "D ARG 206": "NH1" <-> "NH2" Residue "D ARG 249": "NH1" <-> "NH2" Residue "E ARG 81": "NH1" <-> "NH2" Residue "E ARG 109": "NH1" <-> "NH2" Residue "E ARG 144": "NH1" <-> "NH2" Residue "E ARG 203": "NH1" <-> "NH2" Residue "E ARG 206": "NH1" <-> "NH2" Residue "E ARG 249": "NH1" <-> "NH2" Residue "F ARG 81": "NH1" <-> "NH2" Residue "F ARG 109": "NH1" <-> "NH2" Residue "F ARG 144": "NH1" <-> "NH2" Residue "F ARG 203": "NH1" <-> "NH2" Residue "F ARG 206": "NH1" <-> "NH2" Residue "F ARG 249": "NH1" <-> "NH2" Residue "G ARG 81": "NH1" <-> "NH2" Residue "G ARG 109": "NH1" <-> "NH2" Residue "G ARG 144": "NH1" <-> "NH2" Residue "G ARG 203": "NH1" <-> "NH2" Residue "G ARG 206": "NH1" <-> "NH2" Residue "G ARG 249": "NH1" <-> "NH2" Residue "H ARG 81": "NH1" <-> "NH2" Residue "H ARG 109": "NH1" <-> "NH2" Residue "H ARG 144": "NH1" <-> "NH2" Residue "H ARG 203": "NH1" <-> "NH2" Residue "H ARG 206": "NH1" <-> "NH2" Residue "H ARG 249": "NH1" <-> "NH2" Residue "I ARG 81": "NH1" <-> "NH2" Residue "I ARG 109": "NH1" <-> "NH2" Residue "I ARG 144": "NH1" <-> "NH2" Residue "I ARG 203": "NH1" <-> "NH2" Residue "I ARG 206": "NH1" <-> "NH2" Residue "I TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 249": "NH1" <-> "NH2" Residue "J ARG 81": "NH1" <-> "NH2" Residue "J ARG 109": "NH1" <-> "NH2" Residue "J ARG 144": "NH1" <-> "NH2" Residue "J ARG 203": "NH1" <-> "NH2" Residue "J ARG 206": "NH1" <-> "NH2" Residue "J ARG 249": "NH1" <-> "NH2" Residue "K ARG 81": "NH1" <-> "NH2" Residue "K ARG 109": "NH1" <-> "NH2" Residue "K ARG 144": "NH1" <-> "NH2" Residue "K ARG 203": "NH1" <-> "NH2" Residue "K ARG 206": "NH1" <-> "NH2" Residue "K ARG 249": "NH1" <-> "NH2" Residue "L ARG 81": "NH1" <-> "NH2" Residue "L ARG 109": "NH1" <-> "NH2" Residue "L ARG 144": "NH1" <-> "NH2" Residue "L ARG 203": "NH1" <-> "NH2" Residue "L ARG 206": "NH1" <-> "NH2" Residue "L ARG 249": "NH1" <-> "NH2" Residue "M ARG 81": "NH1" <-> "NH2" Residue "M ARG 109": "NH1" <-> "NH2" Residue "M ARG 144": "NH1" <-> "NH2" Residue "M ARG 203": "NH1" <-> "NH2" Residue "M ARG 206": "NH1" <-> "NH2" Residue "M ARG 249": "NH1" <-> "NH2" Residue "N ARG 81": "NH1" <-> "NH2" Residue "N ARG 109": "NH1" <-> "NH2" Residue "N ARG 144": "NH1" <-> "NH2" Residue "N ARG 203": "NH1" <-> "NH2" Residue "N ARG 206": "NH1" <-> "NH2" Residue "N ARG 249": "NH1" <-> "NH2" Residue "O ARG 81": "NH1" <-> "NH2" Residue "O ARG 109": "NH1" <-> "NH2" Residue "O ARG 144": "NH1" <-> "NH2" Residue "O ARG 203": "NH1" <-> "NH2" Residue "O ARG 206": "NH1" <-> "NH2" Residue "O ARG 249": "NH1" <-> "NH2" Residue "P ARG 81": "NH1" <-> "NH2" Residue "P ARG 109": "NH1" <-> "NH2" Residue "P ARG 144": "NH1" <-> "NH2" Residue "P ARG 203": "NH1" <-> "NH2" Residue "P ARG 206": "NH1" <-> "NH2" Residue "P ARG 249": "NH1" <-> "NH2" Residue "Q ARG 81": "NH1" <-> "NH2" Residue "Q ARG 109": "NH1" <-> "NH2" Residue "Q ARG 144": "NH1" <-> "NH2" Residue "Q ARG 203": "NH1" <-> "NH2" Residue "Q ARG 206": "NH1" <-> "NH2" Residue "Q ARG 249": "NH1" <-> "NH2" Residue "R ARG 81": "NH1" <-> "NH2" Residue "R ARG 109": "NH1" <-> "NH2" Residue "R ARG 144": "NH1" <-> "NH2" Residue "R ARG 203": "NH1" <-> "NH2" Residue "R ARG 206": "NH1" <-> "NH2" Residue "R TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 249": "NH1" <-> "NH2" Residue "S ARG 81": "NH1" <-> "NH2" Residue "S ARG 109": "NH1" <-> "NH2" Residue "S ARG 144": "NH1" <-> "NH2" Residue "S ARG 203": "NH1" <-> "NH2" Residue "S ARG 206": "NH1" <-> "NH2" Residue "S ARG 249": "NH1" <-> "NH2" Residue "T ARG 81": "NH1" <-> "NH2" Residue "T ARG 109": "NH1" <-> "NH2" Residue "T ARG 144": "NH1" <-> "NH2" Residue "T ARG 203": "NH1" <-> "NH2" Residue "T ARG 206": "NH1" <-> "NH2" Residue "T ARG 249": "NH1" <-> "NH2" Residue "U ARG 81": "NH1" <-> "NH2" Residue "U ARG 109": "NH1" <-> "NH2" Residue "U ARG 144": "NH1" <-> "NH2" Residue "U ARG 203": "NH1" <-> "NH2" Residue "U ARG 206": "NH1" <-> "NH2" Residue "U ARG 249": "NH1" <-> "NH2" Residue "V ARG 81": "NH1" <-> "NH2" Residue "V ARG 109": "NH1" <-> "NH2" Residue "V ARG 144": "NH1" <-> "NH2" Residue "V ARG 203": "NH1" <-> "NH2" Residue "V ARG 206": "NH1" <-> "NH2" Residue "V ARG 249": "NH1" <-> "NH2" Residue "W ARG 81": "NH1" <-> "NH2" Residue "W ARG 109": "NH1" <-> "NH2" Residue "W ARG 144": "NH1" <-> "NH2" Residue "W ARG 203": "NH1" <-> "NH2" Residue "W ARG 206": "NH1" <-> "NH2" Residue "W TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 249": "NH1" <-> "NH2" Residue "X ARG 81": "NH1" <-> "NH2" Residue "X ARG 109": "NH1" <-> "NH2" Residue "X ARG 144": "NH1" <-> "NH2" Residue "X ARG 203": "NH1" <-> "NH2" Residue "X ARG 206": "NH1" <-> "NH2" Residue "X ARG 249": "NH1" <-> "NH2" Residue "Y ARG 81": "NH1" <-> "NH2" Residue "Y ARG 109": "NH1" <-> "NH2" Residue "Y ARG 144": "NH1" <-> "NH2" Residue "Y ARG 203": "NH1" <-> "NH2" Residue "Y ARG 206": "NH1" <-> "NH2" Residue "Y ARG 249": "NH1" <-> "NH2" Residue "Z ARG 81": "NH1" <-> "NH2" Residue "Z ARG 109": "NH1" <-> "NH2" Residue "Z ARG 144": "NH1" <-> "NH2" Residue "Z ARG 203": "NH1" <-> "NH2" Residue "Z ARG 206": "NH1" <-> "NH2" Residue "Z ARG 249": "NH1" <-> "NH2" Residue "BA ARG 81": "NH1" <-> "NH2" Residue "BA ARG 109": "NH1" <-> "NH2" Residue "BA ARG 144": "NH1" <-> "NH2" Residue "BA ARG 203": "NH1" <-> "NH2" Residue "BA ARG 206": "NH1" <-> "NH2" Residue "BA ARG 249": "NH1" <-> "NH2" Residue "BB ARG 81": "NH1" <-> "NH2" Residue "BB ARG 109": "NH1" <-> "NH2" Residue "BB ARG 144": "NH1" <-> "NH2" Residue "BB ARG 203": "NH1" <-> "NH2" Residue "BB ARG 206": "NH1" <-> "NH2" Residue "BB ARG 249": "NH1" <-> "NH2" Residue "BC ARG 81": "NH1" <-> "NH2" Residue "BC ARG 109": "NH1" <-> "NH2" Residue "BC ARG 144": "NH1" <-> "NH2" Residue "BC ARG 203": "NH1" <-> "NH2" Residue "BC ARG 206": "NH1" <-> "NH2" Residue "BC TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BC ARG 249": "NH1" <-> "NH2" Residue "BD ARG 81": "NH1" <-> "NH2" Residue "BD ARG 109": "NH1" <-> "NH2" Residue "BD ARG 144": "NH1" <-> "NH2" Residue "BD ARG 203": "NH1" <-> "NH2" Residue "BD ARG 206": "NH1" <-> "NH2" Residue "BD ARG 249": "NH1" <-> "NH2" Residue "a ARG 81": "NH1" <-> "NH2" Residue "a ARG 109": "NH1" <-> "NH2" Residue "a ARG 144": "NH1" <-> "NH2" Residue "a ARG 203": "NH1" <-> "NH2" Residue "a ARG 206": "NH1" <-> "NH2" Residue "a ARG 249": "NH1" <-> "NH2" Residue "b ARG 81": "NH1" <-> "NH2" Residue "b ARG 109": "NH1" <-> "NH2" Residue "b ARG 144": "NH1" <-> "NH2" Residue "b ARG 203": "NH1" <-> "NH2" Residue "b ARG 206": "NH1" <-> "NH2" Residue "b ARG 249": "NH1" <-> "NH2" Residue "c ARG 81": "NH1" <-> "NH2" Residue "c ARG 109": "NH1" <-> "NH2" Residue "c ARG 144": "NH1" <-> "NH2" Residue "c ARG 203": "NH1" <-> "NH2" Residue "c ARG 206": "NH1" <-> "NH2" Residue "c ARG 249": "NH1" <-> "NH2" Residue "d ARG 81": "NH1" <-> "NH2" Residue "d ARG 109": "NH1" <-> "NH2" Residue "d ARG 144": "NH1" <-> "NH2" Residue "d ARG 203": "NH1" <-> "NH2" Residue "d ARG 206": "NH1" <-> "NH2" Residue "d ARG 249": "NH1" <-> "NH2" Residue "e ARG 81": "NH1" <-> "NH2" Residue "e ARG 109": "NH1" <-> "NH2" Residue "e ARG 144": "NH1" <-> "NH2" Residue "e ARG 203": "NH1" <-> "NH2" Residue "e ARG 206": "NH1" <-> "NH2" Residue "e ARG 249": "NH1" <-> "NH2" Residue "f ARG 81": "NH1" <-> "NH2" Residue "f ARG 109": "NH1" <-> "NH2" Residue "f ARG 144": "NH1" <-> "NH2" Residue "f ARG 203": "NH1" <-> "NH2" Residue "f ARG 206": "NH1" <-> "NH2" Residue "f ARG 249": "NH1" <-> "NH2" Residue "g ARG 81": "NH1" <-> "NH2" Residue "g ARG 109": "NH1" <-> "NH2" Residue "g ARG 144": "NH1" <-> "NH2" Residue "g ARG 203": "NH1" <-> "NH2" Residue "g ARG 206": "NH1" <-> "NH2" Residue "g ARG 249": "NH1" <-> "NH2" Residue "h ARG 81": "NH1" <-> "NH2" Residue "h ARG 109": "NH1" <-> "NH2" Residue "h ARG 144": "NH1" <-> "NH2" Residue "h ARG 203": "NH1" <-> "NH2" Residue "h ARG 206": "NH1" <-> "NH2" Residue "h ARG 249": "NH1" <-> "NH2" Residue "i ARG 81": "NH1" <-> "NH2" Residue "i ARG 109": "NH1" <-> "NH2" Residue "i ARG 144": "NH1" <-> "NH2" Residue "i ARG 203": "NH1" <-> "NH2" Residue "i ARG 206": "NH1" <-> "NH2" Residue "i ARG 249": "NH1" <-> "NH2" Residue "j ARG 81": "NH1" <-> "NH2" Residue "j ARG 109": "NH1" <-> "NH2" Residue "j ARG 144": "NH1" <-> "NH2" Residue "j ARG 203": "NH1" <-> "NH2" Residue "j ARG 206": "NH1" <-> "NH2" Residue "j ARG 249": "NH1" <-> "NH2" Residue "m ARG 81": "NH1" <-> "NH2" Residue "m ARG 109": "NH1" <-> "NH2" Residue "m ARG 144": "NH1" <-> "NH2" Residue "m ARG 203": "NH1" <-> "NH2" Residue "m ARG 206": "NH1" <-> "NH2" Residue "m ARG 249": "NH1" <-> "NH2" Residue "n ARG 81": "NH1" <-> "NH2" Residue "n ARG 109": "NH1" <-> "NH2" Residue "n ARG 144": "NH1" <-> "NH2" Residue "n ARG 203": "NH1" <-> "NH2" Residue "n ARG 206": "NH1" <-> "NH2" Residue "n ARG 249": "NH1" <-> "NH2" Residue "o ARG 81": "NH1" <-> "NH2" Residue "o ARG 109": "NH1" <-> "NH2" Residue "o ARG 144": "NH1" <-> "NH2" Residue "o ARG 203": "NH1" <-> "NH2" Residue "o ARG 206": "NH1" <-> "NH2" Residue "o ARG 249": "NH1" <-> "NH2" Residue "p ARG 81": "NH1" <-> "NH2" Residue "p ARG 109": "NH1" <-> "NH2" Residue "p ARG 144": "NH1" <-> "NH2" Residue "p ARG 203": "NH1" <-> "NH2" Residue "p ARG 206": "NH1" <-> "NH2" Residue "p ARG 249": "NH1" <-> "NH2" Residue "q ARG 81": "NH1" <-> "NH2" Residue "q ARG 109": "NH1" <-> "NH2" Residue "q ARG 144": "NH1" <-> "NH2" Residue "q ARG 203": "NH1" <-> "NH2" Residue "q ARG 206": "NH1" <-> "NH2" Residue "q ARG 249": "NH1" <-> "NH2" Residue "r ARG 81": "NH1" <-> "NH2" Residue "r ARG 109": "NH1" <-> "NH2" Residue "r ARG 144": "NH1" <-> "NH2" Residue "r ARG 203": "NH1" <-> "NH2" Residue "r ARG 206": "NH1" <-> "NH2" Residue "r ARG 249": "NH1" <-> "NH2" Residue "s ARG 81": "NH1" <-> "NH2" Residue "s ARG 109": "NH1" <-> "NH2" Residue "s ARG 144": "NH1" <-> "NH2" Residue "s ARG 203": "NH1" <-> "NH2" Residue "s ARG 206": "NH1" <-> "NH2" Residue "s ARG 249": "NH1" <-> "NH2" Residue "t ARG 81": "NH1" <-> "NH2" Residue "t ARG 109": "NH1" <-> "NH2" Residue "t ARG 144": "NH1" <-> "NH2" Residue "t ARG 203": "NH1" <-> "NH2" Residue "t ARG 206": "NH1" <-> "NH2" Residue "t ARG 249": "NH1" <-> "NH2" Residue "u ARG 81": "NH1" <-> "NH2" Residue "u ARG 109": "NH1" <-> "NH2" Residue "u ARG 144": "NH1" <-> "NH2" Residue "u ARG 203": "NH1" <-> "NH2" Residue "u ARG 206": "NH1" <-> "NH2" Residue "u ARG 249": "NH1" <-> "NH2" Residue "x ARG 81": "NH1" <-> "NH2" Residue "x ARG 109": "NH1" <-> "NH2" Residue "x ARG 144": "NH1" <-> "NH2" Residue "x ARG 203": "NH1" <-> "NH2" Residue "x ARG 206": "NH1" <-> "NH2" Residue "x ARG 249": "NH1" <-> "NH2" Residue "y ARG 81": "NH1" <-> "NH2" Residue "y ARG 109": "NH1" <-> "NH2" Residue "y ARG 144": "NH1" <-> "NH2" Residue "y ARG 203": "NH1" <-> "NH2" Residue "y ARG 206": "NH1" <-> "NH2" Residue "y ARG 249": "NH1" <-> "NH2" Residue "z ARG 81": "NH1" <-> "NH2" Residue "z ARG 109": "NH1" <-> "NH2" Residue "z ARG 144": "NH1" <-> "NH2" Residue "z ARG 203": "NH1" <-> "NH2" Residue "z ARG 206": "NH1" <-> "NH2" Residue "z ARG 249": "NH1" <-> "NH2" Residue "3 ARG 81": "NH1" <-> "NH2" Residue "3 ARG 109": "NH1" <-> "NH2" Residue "3 ARG 144": "NH1" <-> "NH2" Residue "3 ARG 203": "NH1" <-> "NH2" Residue "3 ARG 206": "NH1" <-> "NH2" Residue "3 ARG 249": "NH1" <-> "NH2" Residue "1 ARG 81": "NH1" <-> "NH2" Residue "1 ARG 109": "NH1" <-> "NH2" Residue "1 ARG 144": "NH1" <-> "NH2" Residue "1 ARG 203": "NH1" <-> "NH2" Residue "1 ARG 206": "NH1" <-> "NH2" Residue "1 ARG 249": "NH1" <-> "NH2" Residue "2 ARG 81": "NH1" <-> "NH2" Residue "2 ARG 109": "NH1" <-> "NH2" Residue "2 ARG 144": "NH1" <-> "NH2" Residue "2 ARG 203": "NH1" <-> "NH2" Residue "2 ARG 206": "NH1" <-> "NH2" Residue "2 ARG 249": "NH1" <-> "NH2" Residue "k ARG 81": "NH1" <-> "NH2" Residue "k ARG 109": "NH1" <-> "NH2" Residue "k ARG 144": "NH1" <-> "NH2" Residue "k ARG 203": "NH1" <-> "NH2" Residue "k ARG 206": "NH1" <-> "NH2" Residue "k ARG 249": "NH1" <-> "NH2" Residue "w ARG 81": "NH1" <-> "NH2" Residue "w ARG 109": "NH1" <-> "NH2" Residue "w ARG 144": "NH1" <-> "NH2" Residue "w ARG 203": "NH1" <-> "NH2" Residue "w ARG 206": "NH1" <-> "NH2" Residue "w ARG 249": "NH1" <-> "NH2" Residue "l ARG 81": "NH1" <-> "NH2" Residue "l ARG 109": "NH1" <-> "NH2" Residue "l ARG 144": "NH1" <-> "NH2" Residue "l ARG 203": "NH1" <-> "NH2" Residue "l ARG 206": "NH1" <-> "NH2" Residue "l TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 249": "NH1" <-> "NH2" Residue "v ARG 81": "NH1" <-> "NH2" Residue "v ARG 109": "NH1" <-> "NH2" Residue "v ARG 144": "NH1" <-> "NH2" Residue "v ARG 203": "NH1" <-> "NH2" Residue "v ARG 206": "NH1" <-> "NH2" Residue "v ARG 249": "NH1" <-> "NH2" Residue "BE ARG 81": "NH1" <-> "NH2" Residue "BE ARG 109": "NH1" <-> "NH2" Residue "BE ARG 144": "NH1" <-> "NH2" Residue "BE ARG 203": "NH1" <-> "NH2" Residue "BE ARG 206": "NH1" <-> "NH2" Residue "BE ARG 249": "NH1" <-> "NH2" Residue "BF ARG 81": "NH1" <-> "NH2" Residue "BF ARG 109": "NH1" <-> "NH2" Residue "BF ARG 144": "NH1" <-> "NH2" Residue "BF ARG 203": "NH1" <-> "NH2" Residue "BF ARG 206": "NH1" <-> "NH2" Residue "BF ARG 249": "NH1" <-> "NH2" Residue "BG ARG 81": "NH1" <-> "NH2" Residue "BG ARG 109": "NH1" <-> "NH2" Residue "BG ARG 144": "NH1" <-> "NH2" Residue "BG ARG 203": "NH1" <-> "NH2" Residue "BG ARG 206": "NH1" <-> "NH2" Residue "BG ARG 249": "NH1" <-> "NH2" Residue "BJ ARG 81": "NH1" <-> "NH2" Residue "BJ ARG 109": "NH1" <-> "NH2" Residue "BJ ARG 144": "NH1" <-> "NH2" Residue "BJ ARG 203": "NH1" <-> "NH2" Residue "BJ ARG 206": "NH1" <-> "NH2" Residue "BJ ARG 249": "NH1" <-> "NH2" Residue "BP ARG 81": "NH1" <-> "NH2" Residue "BP ARG 109": "NH1" <-> "NH2" Residue "BP ARG 144": "NH1" <-> "NH2" Residue "BP ARG 203": "NH1" <-> "NH2" Residue "BP ARG 206": "NH1" <-> "NH2" Residue "BP ARG 249": "NH1" <-> "NH2" Residue "BS ARG 81": "NH1" <-> "NH2" Residue "BS ARG 109": "NH1" <-> "NH2" Residue "BS ARG 144": "NH1" <-> "NH2" Residue "BS ARG 203": "NH1" <-> "NH2" Residue "BS ARG 206": "NH1" <-> "NH2" Residue "BS ARG 249": "NH1" <-> "NH2" Residue "BT ARG 81": "NH1" <-> "NH2" Residue "BT ARG 109": "NH1" <-> "NH2" Residue "BT ARG 144": "NH1" <-> "NH2" Residue "BT ARG 203": "NH1" <-> "NH2" Residue "BT ARG 206": "NH1" <-> "NH2" Residue "BT ARG 249": "NH1" <-> "NH2" Residue "BU ARG 81": "NH1" <-> "NH2" Residue "BU ARG 109": "NH1" <-> "NH2" Residue "BU ARG 144": "NH1" <-> "NH2" Residue "BU ARG 203": "NH1" <-> "NH2" Residue "BU ARG 206": "NH1" <-> "NH2" Residue "BU ARG 249": "NH1" <-> "NH2" Residue "BX ARG 81": "NH1" <-> "NH2" Residue "BX ARG 109": "NH1" <-> "NH2" Residue "BX ARG 144": "NH1" <-> "NH2" Residue "BX ARG 203": "NH1" <-> "NH2" Residue "BX ARG 206": "NH1" <-> "NH2" Residue "BX ARG 249": "NH1" <-> "NH2" Residue "BY ARG 81": "NH1" <-> "NH2" Residue "BY ARG 109": "NH1" <-> "NH2" Residue "BY ARG 144": "NH1" <-> "NH2" Residue "BY ARG 203": "NH1" <-> "NH2" Residue "BY ARG 206": "NH1" <-> "NH2" Residue "BY ARG 249": "NH1" <-> "NH2" Residue "BZ ARG 81": "NH1" <-> "NH2" Residue "BZ ARG 109": "NH1" <-> "NH2" Residue "BZ ARG 144": "NH1" <-> "NH2" Residue "BZ ARG 203": "NH1" <-> "NH2" Residue "BZ ARG 206": "NH1" <-> "NH2" Residue "BZ ARG 249": "NH1" <-> "NH2" Residue "Ba ARG 81": "NH1" <-> "NH2" Residue "Ba ARG 109": "NH1" <-> "NH2" Residue "Ba ARG 144": "NH1" <-> "NH2" Residue "Ba ARG 203": "NH1" <-> "NH2" Residue "Ba ARG 206": "NH1" <-> "NH2" Residue "Ba ARG 249": "NH1" <-> "NH2" Residue "Bb ARG 81": "NH1" <-> "NH2" Residue "Bb ARG 109": "NH1" <-> "NH2" Residue "Bb ARG 144": "NH1" <-> "NH2" Residue "Bb ARG 203": "NH1" <-> "NH2" Residue "Bb ARG 206": "NH1" <-> "NH2" Residue "Bb ARG 249": "NH1" <-> "NH2" Residue "Bc ARG 81": "NH1" <-> "NH2" Residue "Bc ARG 109": "NH1" <-> "NH2" Residue "Bc ARG 144": "NH1" <-> "NH2" Residue "Bc ARG 203": "NH1" <-> "NH2" Residue "Bc ARG 206": "NH1" <-> "NH2" Residue "Bc ARG 249": "NH1" <-> "NH2" Residue "Bd ARG 81": "NH1" <-> "NH2" Residue "Bd ARG 109": "NH1" <-> "NH2" Residue "Bd ARG 144": "NH1" <-> "NH2" Residue "Bd ARG 203": "NH1" <-> "NH2" Residue "Bd ARG 206": "NH1" <-> "NH2" Residue "Bd ARG 249": "NH1" <-> "NH2" Residue "BK ARG 81": "NH1" <-> "NH2" Residue "BK ARG 109": "NH1" <-> "NH2" Residue "BK ARG 144": "NH1" <-> "NH2" Residue "BK ARG 203": "NH1" <-> "NH2" Residue "BK ARG 206": "NH1" <-> "NH2" Residue "BK ARG 249": "NH1" <-> "NH2" Residue "BL ARG 81": "NH1" <-> "NH2" Residue "BL ARG 109": "NH1" <-> "NH2" Residue "BL ARG 144": "NH1" <-> "NH2" Residue "BL ARG 203": "NH1" <-> "NH2" Residue "BL ARG 206": "NH1" <-> "NH2" Residue "BL ARG 249": "NH1" <-> "NH2" Residue "BM ARG 81": "NH1" <-> "NH2" Residue "BM ARG 109": "NH1" <-> "NH2" Residue "BM ARG 144": "NH1" <-> "NH2" Residue "BM ARG 203": "NH1" <-> "NH2" Residue "BM ARG 206": "NH1" <-> "NH2" Residue "BM ARG 249": "NH1" <-> "NH2" Residue "BN ARG 81": "NH1" <-> "NH2" Residue "BN ARG 109": "NH1" <-> "NH2" Residue "BN ARG 144": "NH1" <-> "NH2" Residue "BN ARG 203": "NH1" <-> "NH2" Residue "BN ARG 206": "NH1" <-> "NH2" Residue "BN ARG 249": "NH1" <-> "NH2" Residue "BO ARG 81": "NH1" <-> "NH2" Residue "BO ARG 109": "NH1" <-> "NH2" Residue "BO ARG 144": "NH1" <-> "NH2" Residue "BO ARG 203": "NH1" <-> "NH2" Residue "BO ARG 206": "NH1" <-> "NH2" Residue "BO ARG 249": "NH1" <-> "NH2" Residue "Be ARG 81": "NH1" <-> "NH2" Residue "Be ARG 109": "NH1" <-> "NH2" Residue "Be ARG 144": "NH1" <-> "NH2" Residue "Be ARG 203": "NH1" <-> "NH2" Residue "Be ARG 206": "NH1" <-> "NH2" Residue "Be ARG 249": "NH1" <-> "NH2" Residue "Bf ARG 81": "NH1" <-> "NH2" Residue "Bf ARG 109": "NH1" <-> "NH2" Residue "Bf ARG 144": "NH1" <-> "NH2" Residue "Bf ARG 203": "NH1" <-> "NH2" Residue "Bf ARG 206": "NH1" <-> "NH2" Residue "Bf ARG 249": "NH1" <-> "NH2" Residue "Bg ARG 81": "NH1" <-> "NH2" Residue "Bg ARG 109": "NH1" <-> "NH2" Residue "Bg ARG 144": "NH1" <-> "NH2" Residue "Bg ARG 203": "NH1" <-> "NH2" Residue "Bg ARG 206": "NH1" <-> "NH2" Residue "Bg ARG 249": "NH1" <-> "NH2" Residue "Bh ARG 81": "NH1" <-> "NH2" Residue "Bh ARG 109": "NH1" <-> "NH2" Residue "Bh ARG 144": "NH1" <-> "NH2" Residue "Bh ARG 203": "NH1" <-> "NH2" Residue "Bh ARG 206": "NH1" <-> "NH2" Residue "Bh ARG 249": "NH1" <-> "NH2" Residue "Bi ARG 81": "NH1" <-> "NH2" Residue "Bi ARG 109": "NH1" <-> "NH2" Residue "Bi ARG 144": "NH1" <-> "NH2" Residue "Bi ARG 203": "NH1" <-> "NH2" Residue "Bi ARG 206": "NH1" <-> "NH2" Residue "Bi ARG 249": "NH1" <-> "NH2" Residue "Bj ARG 81": "NH1" <-> "NH2" Residue "Bj ARG 109": "NH1" <-> "NH2" Residue "Bj ARG 144": "NH1" <-> "NH2" Residue "Bj ARG 203": "NH1" <-> "NH2" Residue "Bj ARG 206": "NH1" <-> "NH2" Residue "Bj ARG 249": "NH1" <-> "NH2" Residue "Bm ARG 81": "NH1" <-> "NH2" Residue "Bm ARG 109": "NH1" <-> "NH2" Residue "Bm ARG 144": "NH1" <-> "NH2" Residue "Bm ARG 203": "NH1" <-> "NH2" Residue "Bm ARG 206": "NH1" <-> "NH2" Residue "Bm ARG 249": "NH1" <-> "NH2" Residue "Bn ARG 81": "NH1" <-> "NH2" Residue "Bn ARG 109": "NH1" <-> "NH2" Residue "Bn ARG 144": "NH1" <-> "NH2" Residue "Bn ARG 203": "NH1" <-> "NH2" Residue "Bn ARG 206": "NH1" <-> "NH2" Residue "Bn ARG 249": "NH1" <-> "NH2" Residue "Bo ARG 81": "NH1" <-> "NH2" Residue "Bo ARG 109": "NH1" <-> "NH2" Residue "Bo ARG 144": "NH1" <-> "NH2" Residue "Bo ARG 203": "NH1" <-> "NH2" Residue "Bo ARG 206": "NH1" <-> "NH2" Residue "Bo ARG 249": "NH1" <-> "NH2" Residue "Bp ARG 81": "NH1" <-> "NH2" Residue "Bp ARG 109": "NH1" <-> "NH2" Residue "Bp ARG 144": "NH1" <-> "NH2" Residue "Bp ARG 203": "NH1" <-> "NH2" Residue "Bp ARG 206": "NH1" <-> "NH2" Residue "Bp ARG 249": "NH1" <-> "NH2" Residue "Bq ARG 81": "NH1" <-> "NH2" Residue "Bq ARG 109": "NH1" <-> "NH2" Residue "Bq ARG 144": "NH1" <-> "NH2" Residue "Bq ARG 203": "NH1" <-> "NH2" Residue "Bq ARG 206": "NH1" <-> "NH2" Residue "Bq ARG 249": "NH1" <-> "NH2" Residue "Br ARG 81": "NH1" <-> "NH2" Residue "Br ARG 109": "NH1" <-> "NH2" Residue "Br ARG 144": "NH1" <-> "NH2" Residue "Br ARG 203": "NH1" <-> "NH2" Residue "Br ARG 206": "NH1" <-> "NH2" Residue "Br ARG 249": "NH1" <-> "NH2" Residue "Bs ARG 81": "NH1" <-> "NH2" Residue "Bs ARG 109": "NH1" <-> "NH2" Residue "Bs ARG 144": "NH1" <-> "NH2" Residue "Bs ARG 203": "NH1" <-> "NH2" Residue "Bs ARG 206": "NH1" <-> "NH2" Residue "Bs ARG 249": "NH1" <-> "NH2" Residue "Bt ARG 81": "NH1" <-> "NH2" Residue "Bt ARG 109": "NH1" <-> "NH2" Residue "Bt ARG 144": "NH1" <-> "NH2" Residue "Bt ARG 203": "NH1" <-> "NH2" Residue "Bt ARG 206": "NH1" <-> "NH2" Residue "Bt ARG 249": "NH1" <-> "NH2" Residue "Bu ARG 81": "NH1" <-> "NH2" Residue "Bu ARG 109": "NH1" <-> "NH2" Residue "Bu ARG 144": "NH1" <-> "NH2" Residue "Bu ARG 203": "NH1" <-> "NH2" Residue "Bu ARG 206": "NH1" <-> "NH2" Residue "Bu ARG 249": "NH1" <-> "NH2" Residue "Bx ARG 81": "NH1" <-> "NH2" Residue "Bx ARG 109": "NH1" <-> "NH2" Residue "Bx ARG 144": "NH1" <-> "NH2" Residue "Bx ARG 203": "NH1" <-> "NH2" Residue "Bx ARG 206": "NH1" <-> "NH2" Residue "Bx ARG 249": "NH1" <-> "NH2" Residue "By ARG 81": "NH1" <-> "NH2" Residue "By ARG 109": "NH1" <-> "NH2" Residue "By ARG 144": "NH1" <-> "NH2" Residue "By ARG 203": "NH1" <-> "NH2" Residue "By ARG 206": "NH1" <-> "NH2" Residue "By ARG 249": "NH1" <-> "NH2" Residue "Bz ARG 81": "NH1" <-> "NH2" Residue "Bz ARG 109": "NH1" <-> "NH2" Residue "Bz ARG 144": "NH1" <-> "NH2" Residue "Bz ARG 203": "NH1" <-> "NH2" Residue "Bz ARG 206": "NH1" <-> "NH2" Residue "Bz ARG 249": "NH1" <-> "NH2" Residue "B3 ARG 81": "NH1" <-> "NH2" Residue "B3 ARG 109": "NH1" <-> "NH2" Residue "B3 ARG 144": "NH1" <-> "NH2" Residue "B3 ARG 203": "NH1" <-> "NH2" Residue "B3 ARG 206": "NH1" <-> "NH2" Residue "B3 ARG 249": "NH1" <-> "NH2" Residue "B1 ARG 81": "NH1" <-> "NH2" Residue "B1 ARG 109": "NH1" <-> "NH2" Residue "B1 ARG 144": "NH1" <-> "NH2" Residue "B1 ARG 203": "NH1" <-> "NH2" Residue "B1 ARG 206": "NH1" <-> "NH2" Residue "B1 ARG 249": "NH1" <-> "NH2" Residue "B2 ARG 81": "NH1" <-> "NH2" Residue "B2 ARG 109": "NH1" <-> "NH2" Residue "B2 ARG 144": "NH1" <-> "NH2" Residue "B2 ARG 203": "NH1" <-> "NH2" Residue "B2 ARG 206": "NH1" <-> "NH2" Residue "B2 ARG 249": "NH1" <-> "NH2" Residue "Bw ARG 81": "NH1" <-> "NH2" Residue "Bw ARG 109": "NH1" <-> "NH2" Residue "Bw ARG 144": "NH1" <-> "NH2" Residue "Bw ARG 203": "NH1" <-> "NH2" Residue "Bw ARG 206": "NH1" <-> "NH2" Residue "Bw ARG 249": "NH1" <-> "NH2" Residue "BH ARG 81": "NH1" <-> "NH2" Residue "BH ARG 109": "NH1" <-> "NH2" Residue "BH ARG 144": "NH1" <-> "NH2" Residue "BH ARG 203": "NH1" <-> "NH2" Residue "BH ARG 206": "NH1" <-> "NH2" Residue "BH ARG 249": "NH1" <-> "NH2" Residue "BQ ARG 81": "NH1" <-> "NH2" Residue "BQ ARG 109": "NH1" <-> "NH2" Residue "BQ ARG 144": "NH1" <-> "NH2" Residue "BQ ARG 203": "NH1" <-> "NH2" Residue "BQ ARG 206": "NH1" <-> "NH2" Residue "BQ ARG 249": "NH1" <-> "NH2" Residue "BV ARG 81": "NH1" <-> "NH2" Residue "BV ARG 109": "NH1" <-> "NH2" Residue "BV ARG 144": "NH1" <-> "NH2" Residue "BV ARG 203": "NH1" <-> "NH2" Residue "BV ARG 206": "NH1" <-> "NH2" Residue "BV ARG 249": "NH1" <-> "NH2" Residue "Bk ARG 81": "NH1" <-> "NH2" Residue "Bk ARG 109": "NH1" <-> "NH2" Residue "Bk ARG 144": "NH1" <-> "NH2" Residue "Bk ARG 203": "NH1" <-> "NH2" Residue "Bk ARG 206": "NH1" <-> "NH2" Residue "Bk ARG 249": "NH1" <-> "NH2" Residue "Bv ARG 81": "NH1" <-> "NH2" Residue "Bv ARG 109": "NH1" <-> "NH2" Residue "Bv ARG 144": "NH1" <-> "NH2" Residue "Bv ARG 203": "NH1" <-> "NH2" Residue "Bv ARG 206": "NH1" <-> "NH2" Residue "Bv ARG 249": "NH1" <-> "NH2" Residue "BI ARG 81": "NH1" <-> "NH2" Residue "BI ARG 109": "NH1" <-> "NH2" Residue "BI ARG 144": "NH1" <-> "NH2" Residue "BI ARG 203": "NH1" <-> "NH2" Residue "BI ARG 206": "NH1" <-> "NH2" Residue "BI TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BI ARG 249": "NH1" <-> "NH2" Residue "BR ARG 81": "NH1" <-> "NH2" Residue "BR ARG 109": "NH1" <-> "NH2" Residue "BR ARG 144": "NH1" <-> "NH2" Residue "BR ARG 203": "NH1" <-> "NH2" Residue "BR ARG 206": "NH1" <-> "NH2" Residue "BR TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BR ARG 249": "NH1" <-> "NH2" Residue "BW ARG 81": "NH1" <-> "NH2" Residue "BW ARG 109": "NH1" <-> "NH2" Residue "BW ARG 144": "NH1" <-> "NH2" Residue "BW ARG 203": "NH1" <-> "NH2" Residue "BW ARG 206": "NH1" <-> "NH2" Residue "BW TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BW ARG 249": "NH1" <-> "NH2" Residue "Bl ARG 81": "NH1" <-> "NH2" Residue "Bl ARG 109": "NH1" <-> "NH2" Residue "Bl ARG 144": "NH1" <-> "NH2" Residue "Bl ARG 203": "NH1" <-> "NH2" Residue "Bl ARG 206": "NH1" <-> "NH2" Residue "Bl TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Bl ARG 249": "NH1" <-> "NH2" Time to flip residues: 0.33s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4553/modules/chem_data/mon_lib" Total number of atoms: 165959 Number of models: 1 Model: "" Number of chains: 110 Chain: "A" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "B" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "C" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "D" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "E" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "F" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "G" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "H" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "I" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "J" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "K" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "L" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "M" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "N" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "O" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "P" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Q" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "R" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "S" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "T" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "U" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "V" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "W" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "X" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Y" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Z" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BA" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BB" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BC" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BD" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "a" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "b" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "c" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "d" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "e" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "f" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "g" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "h" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "i" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "j" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "m" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "n" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "o" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "p" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "q" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "r" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "s" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "t" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "u" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "x" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "y" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "z" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "3" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "1" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "2" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "k" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "w" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "l" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "v" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "BE" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BF" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BG" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BJ" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BP" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BS" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BT" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BU" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BX" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BY" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BZ" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Ba" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bb" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bc" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bd" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BK" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BL" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BM" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BN" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "BO" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Be" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bf" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bg" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bh" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bi" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bj" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bm" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bn" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bo" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bp" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bq" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Br" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bs" Number of atoms: 1494 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1494 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "Bt" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bu" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bx" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "By" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bz" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "B3" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "B1" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "B2" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 183, 1495 Classifications: {'peptide': 183} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 174} Chain breaks: 1 Chain: "Bw" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "BH" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "BQ" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "BV" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "Bk" Number of atoms: 1629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 198, 1629 Classifications: {'peptide': 198} Link IDs: {'PTRANS': 10, 'CIS': 2, 'TRANS': 185} Chain breaks: 1 Chain: "Bv" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 175, 'PCIS': 1} Chain breaks: 1 Chain: "BI" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "BR" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "BW" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Chain: "Bl" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1512 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 8, 'CIS': 1, 'TRANS': 175} Chain breaks: 1 Time building chain proxies: 59.58, per 1000 atoms: 0.36 Number of scatterers: 165959 At special positions: 0 Unit cell: (221.37, 221.37, 381.51, 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 1020 16.00 O 28830 8.00 N 30000 7.00 C 106109 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: 39.85 Conformation dependent library (CDL) restraints added in 16.0 seconds 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 37960 Finding SS restraints... Secondary structure from input PDB file: 100 helices and 330 sheets defined 2.5% alpha, 27.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.84 Creating SS restraints... Processing helix chain 'A' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASN A 223 " --> pdb=" O LYS A 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS A 224 " --> pdb=" O TYR A 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 220 through 224' Processing helix chain 'B' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN B 223 " --> pdb=" O LYS B 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS B 224 " --> pdb=" O TYR B 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 220 through 224' Processing helix chain 'D' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN D 223 " --> pdb=" O LYS D 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS D 224 " --> pdb=" O TYR D 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 220 through 224' Processing helix chain 'E' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN E 223 " --> pdb=" O LYS E 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS E 224 " --> pdb=" O TYR E 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 220 through 224' Processing helix chain 'F' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN F 223 " --> pdb=" O LYS F 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS F 224 " --> pdb=" O TYR F 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 220 through 224' Processing helix chain 'G' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN G 223 " --> pdb=" O LYS G 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS G 224 " --> pdb=" O TYR G 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 220 through 224' Processing helix chain 'H' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASN H 223 " --> pdb=" O LYS H 220 " (cutoff:3.500A) Processing helix chain 'J' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN J 223 " --> pdb=" O LYS J 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS J 224 " --> pdb=" O TYR J 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 220 through 224' Processing helix chain 'K' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN K 223 " --> pdb=" O LYS K 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS K 224 " --> pdb=" O TYR K 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 220 through 224' Processing helix chain 'L' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN L 223 " --> pdb=" O LYS L 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS L 224 " --> pdb=" O TYR L 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 220 through 224' Processing helix chain 'M' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN M 223 " --> pdb=" O LYS M 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS M 224 " --> pdb=" O TYR M 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 220 through 224' Processing helix chain 'N' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN N 223 " --> pdb=" O LYS N 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS N 224 " --> pdb=" O TYR N 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 220 through 224' Processing helix chain 'O' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN O 223 " --> pdb=" O LYS O 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS O 224 " --> pdb=" O TYR O 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 220 through 224' Processing helix chain 'P' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN P 223 " --> pdb=" O LYS P 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS P 224 " --> pdb=" O TYR P 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 220 through 224' Processing helix chain 'Q' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASN Q 223 " --> pdb=" O LYS Q 220 " (cutoff:3.500A) Processing helix chain 'S' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN S 223 " --> pdb=" O LYS S 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS S 224 " --> pdb=" O TYR S 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 220 through 224' Processing helix chain 'T' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN T 223 " --> pdb=" O LYS T 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS T 224 " --> pdb=" O TYR T 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 220 through 224' Processing helix chain 'U' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN U 223 " --> pdb=" O LYS U 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS U 224 " --> pdb=" O TYR U 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 220 through 224' Processing helix chain 'V' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASN V 223 " --> pdb=" O LYS V 220 " (cutoff:3.500A) Processing helix chain 'X' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN X 223 " --> pdb=" O LYS X 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS X 224 " --> pdb=" O TYR X 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 220 through 224' Processing helix chain 'Y' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN Y 223 " --> pdb=" O LYS Y 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS Y 224 " --> pdb=" O TYR Y 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 220 through 224' Processing helix chain 'Z' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN Z 223 " --> pdb=" O LYS Z 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS Z 224 " --> pdb=" O TYR Z 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 220 through 224' Processing helix chain 'BA' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBA 223 " --> pdb=" O LYSBA 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBA 224 " --> pdb=" O TYRBA 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BA' and resid 220 through 224' Processing helix chain 'BB' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBB 223 " --> pdb=" O LYSBB 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBB 224 " --> pdb=" O TYRBB 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BB' and resid 220 through 224' Processing helix chain 'BD' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBD 223 " --> pdb=" O LYSBD 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBD 224 " --> pdb=" O TYRBD 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BD' and resid 220 through 224' Processing helix chain 'a' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN a 223 " --> pdb=" O LYS a 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS a 224 " --> pdb=" O TYR a 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 220 through 224' Processing helix chain 'b' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN b 223 " --> pdb=" O LYS b 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS b 224 " --> pdb=" O TYR b 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 220 through 224' Processing helix chain 'c' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN c 223 " --> pdb=" O LYS c 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS c 224 " --> pdb=" O TYR c 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 220 through 224' Processing helix chain 'd' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN d 223 " --> pdb=" O LYS d 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS d 224 " --> pdb=" O TYR d 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 220 through 224' Processing helix chain 'e' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN e 223 " --> pdb=" O LYS e 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS e 224 " --> pdb=" O TYR e 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 220 through 224' Processing helix chain 'f' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN f 223 " --> pdb=" O LYS f 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS f 224 " --> pdb=" O TYR f 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 220 through 224' Processing helix chain 'g' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN g 223 " --> pdb=" O LYS g 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS g 224 " --> pdb=" O TYR g 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 220 through 224' Processing helix chain 'h' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN h 223 " --> pdb=" O LYS h 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS h 224 " --> pdb=" O TYR h 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 220 through 224' Processing helix chain 'i' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN i 223 " --> pdb=" O LYS i 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS i 224 " --> pdb=" O TYR i 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 220 through 224' Processing helix chain 'j' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN j 223 " --> pdb=" O LYS j 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS j 224 " --> pdb=" O TYR j 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 220 through 224' Processing helix chain 'm' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN m 223 " --> pdb=" O LYS m 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS m 224 " --> pdb=" O TYR m 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 220 through 224' Processing helix chain 'n' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN n 223 " --> pdb=" O LYS n 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS n 224 " --> pdb=" O TYR n 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 220 through 224' Processing helix chain 'o' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN o 223 " --> pdb=" O LYS o 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HIS o 224 " --> pdb=" O TYR o 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 220 through 224' Processing helix chain 'p' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN p 223 " --> pdb=" O LYS p 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS p 224 " --> pdb=" O TYR p 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 220 through 224' Processing helix chain 'q' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN q 223 " --> pdb=" O LYS q 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS q 224 " --> pdb=" O TYR q 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 220 through 224' Processing helix chain 'r' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN r 223 " --> pdb=" O LYS r 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS r 224 " --> pdb=" O TYR r 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 220 through 224' Processing helix chain 's' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASN s 223 " --> pdb=" O LYS s 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS s 224 " --> pdb=" O TYR s 221 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 220 through 224' Processing helix chain 't' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN t 223 " --> pdb=" O LYS t 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS t 224 " --> pdb=" O TYR t 221 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 220 through 224' Processing helix chain 'u' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN u 223 " --> pdb=" O LYS u 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS u 224 " --> pdb=" O TYR u 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 220 through 224' Processing helix chain 'x' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN x 223 " --> pdb=" O LYS x 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS x 224 " --> pdb=" O TYR x 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 220 through 224' Processing helix chain 'y' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASN y 223 " --> pdb=" O LYS y 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HIS y 224 " --> pdb=" O TYR y 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 220 through 224' Processing helix chain 'z' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN z 223 " --> pdb=" O LYS z 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS z 224 " --> pdb=" O TYR z 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 220 through 224' Processing helix chain '3' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN 3 223 " --> pdb=" O LYS 3 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS 3 224 " --> pdb=" O TYR 3 221 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 220 through 224' Processing helix chain '1' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN 1 223 " --> pdb=" O LYS 1 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS 1 224 " --> pdb=" O TYR 1 221 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 220 through 224' Processing helix chain '2' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASN 2 223 " --> pdb=" O LYS 2 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS 2 224 " --> pdb=" O TYR 2 221 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 220 through 224' Processing helix chain 'k' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASN k 223 " --> pdb=" O LYS k 220 " (cutoff:3.500A) Processing helix chain 'w' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASN w 223 " --> pdb=" O LYS w 220 " (cutoff:3.500A) Processing helix chain 'v' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASN v 223 " --> pdb=" O LYS v 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HIS v 224 " --> pdb=" O TYR v 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 220 through 224' Processing helix chain 'BE' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBE 223 " --> pdb=" O LYSBE 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBE 224 " --> pdb=" O TYRBE 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BE' and resid 220 through 224' Processing helix chain 'BF' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBF 223 " --> pdb=" O LYSBF 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBF 224 " --> pdb=" O TYRBF 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BF' and resid 220 through 224' Processing helix chain 'BG' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBG 223 " --> pdb=" O LYSBG 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBG 224 " --> pdb=" O TYRBG 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BG' and resid 220 through 224' Processing helix chain 'BJ' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBJ 223 " --> pdb=" O LYSBJ 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBJ 224 " --> pdb=" O TYRBJ 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BJ' and resid 220 through 224' Processing helix chain 'BP' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBP 223 " --> pdb=" O LYSBP 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HISBP 224 " --> pdb=" O TYRBP 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BP' and resid 220 through 224' Processing helix chain 'BS' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBS 223 " --> pdb=" O LYSBS 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HISBS 224 " --> pdb=" O TYRBS 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BS' and resid 220 through 224' Processing helix chain 'BT' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBT 223 " --> pdb=" O LYSBT 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBT 224 " --> pdb=" O TYRBT 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BT' and resid 220 through 224' Processing helix chain 'BU' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBU 223 " --> pdb=" O LYSBU 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBU 224 " --> pdb=" O TYRBU 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BU' and resid 220 through 224' Processing helix chain 'BX' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBX 223 " --> pdb=" O LYSBX 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBX 224 " --> pdb=" O TYRBX 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BX' and resid 220 through 224' Processing helix chain 'BY' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBY 223 " --> pdb=" O LYSBY 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBY 224 " --> pdb=" O TYRBY 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BY' and resid 220 through 224' Processing helix chain 'BZ' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASNBZ 223 " --> pdb=" O LYSBZ 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBZ 224 " --> pdb=" O TYRBZ 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BZ' and resid 220 through 224' Processing helix chain 'Ba' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBa 223 " --> pdb=" O LYSBa 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBa 224 " --> pdb=" O TYRBa 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Ba' and resid 220 through 224' Processing helix chain 'Bb' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBb 223 " --> pdb=" O LYSBb 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBb 224 " --> pdb=" O TYRBb 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bb' and resid 220 through 224' Processing helix chain 'Bc' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBc 223 " --> pdb=" O LYSBc 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBc 224 " --> pdb=" O TYRBc 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bc' and resid 220 through 224' Processing helix chain 'Bd' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBd 223 " --> pdb=" O LYSBd 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBd 224 " --> pdb=" O TYRBd 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bd' and resid 220 through 224' Processing helix chain 'BK' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBK 223 " --> pdb=" O LYSBK 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HISBK 224 " --> pdb=" O TYRBK 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BK' and resid 220 through 224' Processing helix chain 'BL' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBL 223 " --> pdb=" O LYSBL 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBL 224 " --> pdb=" O TYRBL 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BL' and resid 220 through 224' Processing helix chain 'BM' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBM 223 " --> pdb=" O LYSBM 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBM 224 " --> pdb=" O TYRBM 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BM' and resid 220 through 224' Processing helix chain 'BN' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBN 223 " --> pdb=" O LYSBN 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBN 224 " --> pdb=" O TYRBN 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BN' and resid 220 through 224' Processing helix chain 'BO' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASNBO 223 " --> pdb=" O LYSBO 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBO 224 " --> pdb=" O TYRBO 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'BO' and resid 220 through 224' Processing helix chain 'Be' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBe 223 " --> pdb=" O LYSBe 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HISBe 224 " --> pdb=" O TYRBe 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Be' and resid 220 through 224' Processing helix chain 'Bf' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBf 223 " --> pdb=" O LYSBf 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HISBf 224 " --> pdb=" O TYRBf 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bf' and resid 220 through 224' Processing helix chain 'Bg' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBg 223 " --> pdb=" O LYSBg 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBg 224 " --> pdb=" O TYRBg 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bg' and resid 220 through 224' Processing helix chain 'Bh' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASNBh 223 " --> pdb=" O LYSBh 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBh 224 " --> pdb=" O TYRBh 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bh' and resid 220 through 224' Processing helix chain 'Bi' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBi 223 " --> pdb=" O LYSBi 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HISBi 224 " --> pdb=" O TYRBi 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bi' and resid 220 through 224' Processing helix chain 'Bj' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBj 223 " --> pdb=" O LYSBj 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBj 224 " --> pdb=" O TYRBj 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bj' and resid 220 through 224' Processing helix chain 'Bm' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBm 223 " --> pdb=" O LYSBm 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBm 224 " --> pdb=" O TYRBm 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bm' and resid 220 through 224' Processing helix chain 'Bn' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASNBn 223 " --> pdb=" O LYSBn 220 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N HISBn 224 " --> pdb=" O TYRBn 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bn' and resid 220 through 224' Processing helix chain 'Bo' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBo 223 " --> pdb=" O LYSBo 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HISBo 224 " --> pdb=" O TYRBo 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bo' and resid 220 through 224' Processing helix chain 'Bp' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASNBp 223 " --> pdb=" O LYSBp 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBp 224 " --> pdb=" O TYRBp 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bp' and resid 220 through 224' Processing helix chain 'Bq' and resid 220 through 224 removed outlier: 3.666A pdb=" N ASNBq 223 " --> pdb=" O LYSBq 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBq 224 " --> pdb=" O TYRBq 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bq' and resid 220 through 224' Processing helix chain 'Br' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBr 223 " --> pdb=" O LYSBr 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBr 224 " --> pdb=" O TYRBr 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Br' and resid 220 through 224' Processing helix chain 'Bs' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBs 223 " --> pdb=" O LYSBs 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBs 224 " --> pdb=" O TYRBs 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bs' and resid 220 through 224' Processing helix chain 'Bt' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBt 223 " --> pdb=" O LYSBt 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBt 224 " --> pdb=" O TYRBt 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bt' and resid 220 through 224' Processing helix chain 'Bu' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBu 223 " --> pdb=" O LYSBu 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBu 224 " --> pdb=" O TYRBu 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bu' and resid 220 through 224' Processing helix chain 'Bx' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBx 223 " --> pdb=" O LYSBx 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBx 224 " --> pdb=" O TYRBx 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bx' and resid 220 through 224' Processing helix chain 'By' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNBy 223 " --> pdb=" O LYSBy 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBy 224 " --> pdb=" O TYRBy 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'By' and resid 220 through 224' Processing helix chain 'Bz' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBz 223 " --> pdb=" O LYSBz 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISBz 224 " --> pdb=" O TYRBz 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bz' and resid 220 through 224' Processing helix chain 'B3' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNB3 223 " --> pdb=" O LYSB3 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISB3 224 " --> pdb=" O TYRB3 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'B3' and resid 220 through 224' Processing helix chain 'B1' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNB1 223 " --> pdb=" O LYSB1 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISB1 224 " --> pdb=" O TYRB1 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'B1' and resid 220 through 224' Processing helix chain 'B2' and resid 220 through 224 removed outlier: 3.667A pdb=" N ASNB2 223 " --> pdb=" O LYSB2 220 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N HISB2 224 " --> pdb=" O TYRB2 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'B2' and resid 220 through 224' Processing helix chain 'Bw' and resid 220 through 224 removed outlier: 3.925A pdb=" N ASNBw 223 " --> pdb=" O LYSBw 220 " (cutoff:3.500A) Processing helix chain 'BH' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASNBH 223 " --> pdb=" O LYSBH 220 " (cutoff:3.500A) Processing helix chain 'BQ' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASNBQ 223 " --> pdb=" O LYSBQ 220 " (cutoff:3.500A) Processing helix chain 'BV' and resid 220 through 224 removed outlier: 3.925A pdb=" N ASNBV 223 " --> pdb=" O LYSBV 220 " (cutoff:3.500A) Processing helix chain 'Bk' and resid 220 through 224 removed outlier: 3.924A pdb=" N ASNBk 223 " --> pdb=" O LYSBk 220 " (cutoff:3.500A) Processing helix chain 'Bv' and resid 220 through 224 removed outlier: 3.668A pdb=" N ASNBv 223 " --> pdb=" O LYSBv 220 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N HISBv 224 " --> pdb=" O TYRBv 221 " (cutoff:3.500A) No H-bonds generated for 'chain 'Bv' and resid 220 through 224' Processing sheet with id=AA1, first strand: chain 'A' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR A 251 " --> pdb=" O SER A 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER A 114 " --> pdb=" O TYR A 251 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN A 134 " --> pdb=" O VAL A 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG A 182 " --> pdb=" O LEU A 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG A 142 " --> pdb=" O VAL A 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL A 180 " --> pdb=" O ARG A 142 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 109 through 111 Processing sheet with id=AA4, first strand: chain 'B' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR B 251 " --> pdb=" O SER B 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER B 114 " --> pdb=" O TYR B 251 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN B 134 " --> pdb=" O VAL B 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG B 182 " --> pdb=" O LEU B 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG B 142 " --> pdb=" O VAL B 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL B 180 " --> pdb=" O ARG B 142 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 109 through 111 Processing sheet with id=AA7, first strand: chain 'C' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR C 251 " --> pdb=" O SER C 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER C 114 " --> pdb=" O TYR C 251 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 88 through 91 removed outlier: 3.603A pdb=" N ASN C 134 " --> pdb=" O VAL C 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG C 182 " --> pdb=" O LEU C 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG C 142 " --> pdb=" O VAL C 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL C 180 " --> pdb=" O ARG C 142 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 109 through 111 Processing sheet with id=AB1, first strand: chain 'D' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR D 251 " --> pdb=" O SER D 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER D 114 " --> pdb=" O TYR D 251 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN D 134 " --> pdb=" O VAL D 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG D 182 " --> pdb=" O LEU D 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG D 142 " --> pdb=" O VAL D 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL D 180 " --> pdb=" O ARG D 142 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 109 through 111 Processing sheet with id=AB4, first strand: chain 'E' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR E 251 " --> pdb=" O SER E 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER E 114 " --> pdb=" O TYR E 251 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN E 134 " --> pdb=" O VAL E 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG E 182 " --> pdb=" O LEU E 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG E 142 " --> pdb=" O VAL E 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL E 180 " --> pdb=" O ARG E 142 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 109 through 111 Processing sheet with id=AB7, first strand: chain 'F' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR F 251 " --> pdb=" O SER F 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER F 114 " --> pdb=" O TYR F 251 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN F 134 " --> pdb=" O VAL F 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG F 182 " --> pdb=" O LEU F 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG F 142 " --> pdb=" O VAL F 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL F 180 " --> pdb=" O ARG F 142 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 109 through 111 Processing sheet with id=AC1, first strand: chain 'G' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR G 251 " --> pdb=" O SER G 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER G 114 " --> pdb=" O TYR G 251 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN G 134 " --> pdb=" O VAL G 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG G 182 " --> pdb=" O LEU G 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG G 142 " --> pdb=" O VAL G 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL G 180 " --> pdb=" O ARG G 142 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 109 through 111 Processing sheet with id=AC4, first strand: chain 'H' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR H 251 " --> pdb=" O SER H 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER H 114 " --> pdb=" O TYR H 251 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN H 134 " --> pdb=" O VAL H 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG H 182 " --> pdb=" O LEU H 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG H 142 " --> pdb=" O VAL H 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL H 180 " --> pdb=" O ARG H 142 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 109 through 111 Processing sheet with id=AC7, first strand: chain 'I' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR I 251 " --> pdb=" O SER I 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER I 114 " --> pdb=" O TYR I 251 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN I 134 " --> pdb=" O VAL I 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG I 182 " --> pdb=" O LEU I 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG I 142 " --> pdb=" O VAL I 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL I 180 " --> pdb=" O ARG I 142 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 109 through 111 Processing sheet with id=AD1, first strand: chain 'J' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR J 251 " --> pdb=" O SER J 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER J 114 " --> pdb=" O TYR J 251 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'J' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN J 134 " --> pdb=" O VAL J 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG J 182 " --> pdb=" O LEU J 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG J 142 " --> pdb=" O VAL J 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL J 180 " --> pdb=" O ARG J 142 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 109 through 111 Processing sheet with id=AD4, first strand: chain 'K' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR K 251 " --> pdb=" O SER K 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER K 114 " --> pdb=" O TYR K 251 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN K 134 " --> pdb=" O VAL K 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG K 182 " --> pdb=" O LEU K 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG K 142 " --> pdb=" O VAL K 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL K 180 " --> pdb=" O ARG K 142 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 109 through 111 Processing sheet with id=AD7, first strand: chain 'L' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR L 251 " --> pdb=" O SER L 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER L 114 " --> pdb=" O TYR L 251 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'L' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN L 134 " --> pdb=" O VAL L 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG L 182 " --> pdb=" O LEU L 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG L 142 " --> pdb=" O VAL L 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL L 180 " --> pdb=" O ARG L 142 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'L' and resid 109 through 111 Processing sheet with id=AE1, first strand: chain 'M' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR M 251 " --> pdb=" O SER M 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER M 114 " --> pdb=" O TYR M 251 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'M' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN M 134 " --> pdb=" O VAL M 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG M 182 " --> pdb=" O LEU M 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG M 142 " --> pdb=" O VAL M 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL M 180 " --> pdb=" O ARG M 142 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 109 through 111 Processing sheet with id=AE4, first strand: chain 'N' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR N 251 " --> pdb=" O SER N 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER N 114 " --> pdb=" O TYR N 251 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'N' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN N 134 " --> pdb=" O VAL N 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG N 182 " --> pdb=" O LEU N 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG N 142 " --> pdb=" O VAL N 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL N 180 " --> pdb=" O ARG N 142 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 109 through 111 Processing sheet with id=AE7, first strand: chain 'O' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR O 251 " --> pdb=" O SER O 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER O 114 " --> pdb=" O TYR O 251 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'O' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN O 134 " --> pdb=" O VAL O 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG O 182 " --> pdb=" O LEU O 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARG O 142 " --> pdb=" O VAL O 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL O 180 " --> pdb=" O ARG O 142 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 109 through 111 Processing sheet with id=AF1, first strand: chain 'P' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR P 251 " --> pdb=" O SER P 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER P 114 " --> pdb=" O TYR P 251 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN P 134 " --> pdb=" O VAL P 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG P 182 " --> pdb=" O LEU P 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG P 142 " --> pdb=" O VAL P 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL P 180 " --> pdb=" O ARG P 142 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 109 through 111 Processing sheet with id=AF4, first strand: chain 'Q' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR Q 251 " --> pdb=" O SER Q 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER Q 114 " --> pdb=" O TYR Q 251 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN Q 134 " --> pdb=" O VAL Q 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG Q 182 " --> pdb=" O LEU Q 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG Q 142 " --> pdb=" O VAL Q 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL Q 180 " --> pdb=" O ARG Q 142 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 109 through 111 Processing sheet with id=AF7, first strand: chain 'R' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR R 251 " --> pdb=" O SER R 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER R 114 " --> pdb=" O TYR R 251 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'R' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN R 134 " --> pdb=" O VAL R 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG R 182 " --> pdb=" O LEU R 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG R 142 " --> pdb=" O VAL R 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL R 180 " --> pdb=" O ARG R 142 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 109 through 111 Processing sheet with id=AG1, first strand: chain 'S' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR S 251 " --> pdb=" O SER S 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER S 114 " --> pdb=" O TYR S 251 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'S' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN S 134 " --> pdb=" O VAL S 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG S 182 " --> pdb=" O LEU S 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG S 142 " --> pdb=" O VAL S 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL S 180 " --> pdb=" O ARG S 142 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 109 through 111 Processing sheet with id=AG4, first strand: chain 'T' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR T 251 " --> pdb=" O SER T 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER T 114 " --> pdb=" O TYR T 251 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'T' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN T 134 " --> pdb=" O VAL T 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG T 182 " --> pdb=" O LEU T 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG T 142 " --> pdb=" O VAL T 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL T 180 " --> pdb=" O ARG T 142 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'T' and resid 109 through 111 Processing sheet with id=AG7, first strand: chain 'U' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR U 251 " --> pdb=" O SER U 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER U 114 " --> pdb=" O TYR U 251 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN U 134 " --> pdb=" O VAL U 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG U 182 " --> pdb=" O LEU U 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG U 142 " --> pdb=" O VAL U 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL U 180 " --> pdb=" O ARG U 142 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 109 through 111 Processing sheet with id=AH1, first strand: chain 'V' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR V 251 " --> pdb=" O SER V 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER V 114 " --> pdb=" O TYR V 251 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN V 134 " --> pdb=" O VAL V 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG V 182 " --> pdb=" O LEU V 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG V 142 " --> pdb=" O VAL V 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL V 180 " --> pdb=" O ARG V 142 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 109 through 111 Processing sheet with id=AH4, first strand: chain 'W' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR W 251 " --> pdb=" O SER W 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER W 114 " --> pdb=" O TYR W 251 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'W' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN W 134 " --> pdb=" O VAL W 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG W 182 " --> pdb=" O LEU W 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG W 142 " --> pdb=" O VAL W 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL W 180 " --> pdb=" O ARG W 142 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 109 through 111 Processing sheet with id=AH7, first strand: chain 'X' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR X 251 " --> pdb=" O SER X 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER X 114 " --> pdb=" O TYR X 251 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN X 134 " --> pdb=" O VAL X 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG X 182 " --> pdb=" O LEU X 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG X 142 " --> pdb=" O VAL X 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL X 180 " --> pdb=" O ARG X 142 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 109 through 111 Processing sheet with id=AI1, first strand: chain 'Y' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR Y 251 " --> pdb=" O SER Y 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER Y 114 " --> pdb=" O TYR Y 251 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Y' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN Y 134 " --> pdb=" O VAL Y 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG Y 182 " --> pdb=" O LEU Y 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARG Y 142 " --> pdb=" O VAL Y 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL Y 180 " --> pdb=" O ARG Y 142 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Y' and resid 109 through 111 Processing sheet with id=AI4, first strand: chain 'Z' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR Z 251 " --> pdb=" O SER Z 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER Z 114 " --> pdb=" O TYR Z 251 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'Z' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN Z 134 " --> pdb=" O VAL Z 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG Z 182 " --> pdb=" O LEU Z 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG Z 142 " --> pdb=" O VAL Z 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL Z 180 " --> pdb=" O ARG Z 142 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'Z' and resid 109 through 111 Processing sheet with id=AI7, first strand: chain 'BA' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBA 251 " --> pdb=" O SERBA 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBA 114 " --> pdb=" O TYRBA 251 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'BA' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBA 134 " --> pdb=" O VALBA 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBA 182 " --> pdb=" O LEUBA 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBA 142 " --> pdb=" O VALBA 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBA 180 " --> pdb=" O ARGBA 142 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'BA' and resid 109 through 111 Processing sheet with id=AJ1, first strand: chain 'BB' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBB 251 " --> pdb=" O SERBB 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBB 114 " --> pdb=" O TYRBB 251 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'BB' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBB 134 " --> pdb=" O VALBB 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBB 182 " --> pdb=" O LEUBB 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBB 142 " --> pdb=" O VALBB 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBB 180 " --> pdb=" O ARGBB 142 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'BB' and resid 109 through 111 Processing sheet with id=AJ4, first strand: chain 'BC' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBC 251 " --> pdb=" O SERBC 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBC 114 " --> pdb=" O TYRBC 251 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'BC' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBC 134 " --> pdb=" O VALBC 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBC 182 " --> pdb=" O LEUBC 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBC 142 " --> pdb=" O VALBC 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBC 180 " --> pdb=" O ARGBC 142 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'BC' and resid 109 through 111 Processing sheet with id=AJ7, first strand: chain 'BD' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBD 251 " --> pdb=" O SERBD 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBD 114 " --> pdb=" O TYRBD 251 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'BD' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBD 134 " --> pdb=" O VALBD 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBD 182 " --> pdb=" O LEUBD 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBD 142 " --> pdb=" O VALBD 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBD 180 " --> pdb=" O ARGBD 142 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'BD' and resid 109 through 111 Processing sheet with id=AK1, first strand: chain 'a' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR a 251 " --> pdb=" O SER a 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER a 114 " --> pdb=" O TYR a 251 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'a' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN a 134 " --> pdb=" O VAL a 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG a 182 " --> pdb=" O LEU a 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG a 142 " --> pdb=" O VAL a 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL a 180 " --> pdb=" O ARG a 142 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'a' and resid 109 through 111 Processing sheet with id=AK4, first strand: chain 'b' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR b 251 " --> pdb=" O SER b 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER b 114 " --> pdb=" O TYR b 251 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'b' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN b 134 " --> pdb=" O VAL b 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG b 182 " --> pdb=" O LEU b 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG b 142 " --> pdb=" O VAL b 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL b 180 " --> pdb=" O ARG b 142 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'b' and resid 109 through 111 Processing sheet with id=AK7, first strand: chain 'c' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR c 251 " --> pdb=" O SER c 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER c 114 " --> pdb=" O TYR c 251 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'c' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN c 134 " --> pdb=" O VAL c 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG c 182 " --> pdb=" O LEU c 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG c 142 " --> pdb=" O VAL c 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL c 180 " --> pdb=" O ARG c 142 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'c' and resid 109 through 111 Processing sheet with id=AL1, first strand: chain 'd' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR d 251 " --> pdb=" O SER d 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER d 114 " --> pdb=" O TYR d 251 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'd' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN d 134 " --> pdb=" O VAL d 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG d 182 " --> pdb=" O LEU d 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG d 142 " --> pdb=" O VAL d 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL d 180 " --> pdb=" O ARG d 142 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'd' and resid 109 through 111 Processing sheet with id=AL4, first strand: chain 'e' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR e 251 " --> pdb=" O SER e 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER e 114 " --> pdb=" O TYR e 251 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'e' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN e 134 " --> pdb=" O VAL e 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG e 182 " --> pdb=" O LEU e 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARG e 142 " --> pdb=" O VAL e 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL e 180 " --> pdb=" O ARG e 142 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'e' and resid 109 through 111 Processing sheet with id=AL7, first strand: chain 'f' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR f 251 " --> pdb=" O SER f 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER f 114 " --> pdb=" O TYR f 251 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'f' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN f 134 " --> pdb=" O VAL f 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG f 182 " --> pdb=" O LEU f 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG f 142 " --> pdb=" O VAL f 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL f 180 " --> pdb=" O ARG f 142 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'f' and resid 109 through 111 Processing sheet with id=AM1, first strand: chain 'g' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR g 251 " --> pdb=" O SER g 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER g 114 " --> pdb=" O TYR g 251 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'g' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN g 134 " --> pdb=" O VAL g 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG g 182 " --> pdb=" O LEU g 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG g 142 " --> pdb=" O VAL g 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL g 180 " --> pdb=" O ARG g 142 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'g' and resid 109 through 111 Processing sheet with id=AM4, first strand: chain 'h' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR h 251 " --> pdb=" O SER h 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER h 114 " --> pdb=" O TYR h 251 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'h' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN h 134 " --> pdb=" O VAL h 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG h 182 " --> pdb=" O LEU h 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARG h 142 " --> pdb=" O VAL h 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL h 180 " --> pdb=" O ARG h 142 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'h' and resid 109 through 111 Processing sheet with id=AM7, first strand: chain 'i' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR i 251 " --> pdb=" O SER i 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER i 114 " --> pdb=" O TYR i 251 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'i' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN i 134 " --> pdb=" O VAL i 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG i 182 " --> pdb=" O LEU i 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG i 142 " --> pdb=" O VAL i 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL i 180 " --> pdb=" O ARG i 142 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'i' and resid 109 through 111 Processing sheet with id=AN1, first strand: chain 'j' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR j 251 " --> pdb=" O SER j 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER j 114 " --> pdb=" O TYR j 251 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'j' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN j 134 " --> pdb=" O VAL j 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG j 182 " --> pdb=" O LEU j 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARG j 142 " --> pdb=" O VAL j 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL j 180 " --> pdb=" O ARG j 142 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'j' and resid 109 through 111 Processing sheet with id=AN4, first strand: chain 'm' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR m 251 " --> pdb=" O SER m 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER m 114 " --> pdb=" O TYR m 251 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'm' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN m 134 " --> pdb=" O VAL m 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG m 182 " --> pdb=" O LEU m 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG m 142 " --> pdb=" O VAL m 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL m 180 " --> pdb=" O ARG m 142 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'm' and resid 109 through 111 Processing sheet with id=AN7, first strand: chain 'n' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR n 251 " --> pdb=" O SER n 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER n 114 " --> pdb=" O TYR n 251 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'n' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN n 134 " --> pdb=" O VAL n 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG n 182 " --> pdb=" O LEU n 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG n 142 " --> pdb=" O VAL n 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL n 180 " --> pdb=" O ARG n 142 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'n' and resid 109 through 111 Processing sheet with id=AO1, first strand: chain 'o' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR o 251 " --> pdb=" O SER o 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER o 114 " --> pdb=" O TYR o 251 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'o' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN o 134 " --> pdb=" O VAL o 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG o 182 " --> pdb=" O LEU o 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG o 142 " --> pdb=" O VAL o 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL o 180 " --> pdb=" O ARG o 142 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'o' and resid 109 through 111 Processing sheet with id=AO4, first strand: chain 'p' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR p 251 " --> pdb=" O SER p 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER p 114 " --> pdb=" O TYR p 251 " (cutoff:3.500A) Processing sheet with id=AO5, first strand: chain 'p' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN p 134 " --> pdb=" O VAL p 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG p 182 " --> pdb=" O LEU p 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG p 142 " --> pdb=" O VAL p 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL p 180 " --> pdb=" O ARG p 142 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'p' and resid 109 through 111 Processing sheet with id=AO7, first strand: chain 'q' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR q 251 " --> pdb=" O SER q 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER q 114 " --> pdb=" O TYR q 251 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'q' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN q 134 " --> pdb=" O VAL q 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG q 182 " --> pdb=" O LEU q 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG q 142 " --> pdb=" O VAL q 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL q 180 " --> pdb=" O ARG q 142 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'q' and resid 109 through 111 Processing sheet with id=AP1, first strand: chain 'r' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR r 251 " --> pdb=" O SER r 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER r 114 " --> pdb=" O TYR r 251 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'r' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN r 134 " --> pdb=" O VAL r 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG r 182 " --> pdb=" O LEU r 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG r 142 " --> pdb=" O VAL r 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL r 180 " --> pdb=" O ARG r 142 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'r' and resid 109 through 111 Processing sheet with id=AP4, first strand: chain 's' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR s 251 " --> pdb=" O SER s 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER s 114 " --> pdb=" O TYR s 251 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 's' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN s 134 " --> pdb=" O VAL s 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG s 182 " --> pdb=" O LEU s 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG s 142 " --> pdb=" O VAL s 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL s 180 " --> pdb=" O ARG s 142 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 's' and resid 109 through 111 Processing sheet with id=AP7, first strand: chain 't' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR t 251 " --> pdb=" O SER t 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER t 114 " --> pdb=" O TYR t 251 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 't' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN t 134 " --> pdb=" O VAL t 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARG t 182 " --> pdb=" O LEU t 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG t 142 " --> pdb=" O VAL t 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL t 180 " --> pdb=" O ARG t 142 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 't' and resid 109 through 111 Processing sheet with id=AQ1, first strand: chain 'u' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR u 251 " --> pdb=" O SER u 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER u 114 " --> pdb=" O TYR u 251 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'u' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN u 134 " --> pdb=" O VAL u 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG u 182 " --> pdb=" O LEU u 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG u 142 " --> pdb=" O VAL u 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL u 180 " --> pdb=" O ARG u 142 " (cutoff:3.500A) Processing sheet with id=AQ3, first strand: chain 'u' and resid 109 through 111 Processing sheet with id=AQ4, first strand: chain 'x' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR x 251 " --> pdb=" O SER x 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER x 114 " --> pdb=" O TYR x 251 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'x' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN x 134 " --> pdb=" O VAL x 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG x 182 " --> pdb=" O LEU x 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG x 142 " --> pdb=" O VAL x 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL x 180 " --> pdb=" O ARG x 142 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'x' and resid 109 through 111 Processing sheet with id=AQ7, first strand: chain 'y' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR y 251 " --> pdb=" O SER y 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER y 114 " --> pdb=" O TYR y 251 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'y' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN y 134 " --> pdb=" O VAL y 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG y 182 " --> pdb=" O LEU y 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG y 142 " --> pdb=" O VAL y 180 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N VAL y 180 " --> pdb=" O ARG y 142 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'y' and resid 109 through 111 Processing sheet with id=AR1, first strand: chain 'z' and resid 74 through 76 removed outlier: 3.659A pdb=" N TYR z 251 " --> pdb=" O SER z 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER z 114 " --> pdb=" O TYR z 251 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'z' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN z 134 " --> pdb=" O VAL z 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG z 182 " --> pdb=" O LEU z 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARG z 142 " --> pdb=" O VAL z 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL z 180 " --> pdb=" O ARG z 142 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'z' and resid 109 through 111 Processing sheet with id=AR4, first strand: chain '3' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYR 3 251 " --> pdb=" O SER 3 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER 3 114 " --> pdb=" O TYR 3 251 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain '3' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN 3 134 " --> pdb=" O VAL 3 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG 3 182 " --> pdb=" O LEU 3 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 3 142 " --> pdb=" O VAL 3 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL 3 180 " --> pdb=" O ARG 3 142 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain '3' and resid 109 through 111 Processing sheet with id=AR7, first strand: chain '1' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR 1 251 " --> pdb=" O SER 1 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER 1 114 " --> pdb=" O TYR 1 251 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain '1' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN 1 134 " --> pdb=" O VAL 1 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG 1 182 " --> pdb=" O LEU 1 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 1 142 " --> pdb=" O VAL 1 180 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N VAL 1 180 " --> pdb=" O ARG 1 142 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain '1' and resid 109 through 111 Processing sheet with id=AS1, first strand: chain '2' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR 2 251 " --> pdb=" O SER 2 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER 2 114 " --> pdb=" O TYR 2 251 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain '2' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN 2 134 " --> pdb=" O VAL 2 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG 2 182 " --> pdb=" O LEU 2 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG 2 142 " --> pdb=" O VAL 2 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL 2 180 " --> pdb=" O ARG 2 142 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain '2' and resid 109 through 111 Processing sheet with id=AS4, first strand: chain 'k' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR k 251 " --> pdb=" O SER k 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER k 114 " --> pdb=" O TYR k 251 " (cutoff:3.500A) Processing sheet with id=AS5, first strand: chain 'k' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN k 134 " --> pdb=" O VAL k 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG k 182 " --> pdb=" O LEU k 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG k 142 " --> pdb=" O VAL k 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL k 180 " --> pdb=" O ARG k 142 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'k' and resid 109 through 111 Processing sheet with id=AS7, first strand: chain 'w' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYR w 251 " --> pdb=" O SER w 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER w 114 " --> pdb=" O TYR w 251 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'w' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN w 134 " --> pdb=" O VAL w 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG w 182 " --> pdb=" O LEU w 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG w 142 " --> pdb=" O VAL w 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL w 180 " --> pdb=" O ARG w 142 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'w' and resid 109 through 111 Processing sheet with id=AT1, first strand: chain 'l' and resid 74 through 76 removed outlier: 3.659A pdb=" N TYR l 251 " --> pdb=" O SER l 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER l 114 " --> pdb=" O TYR l 251 " (cutoff:3.500A) Processing sheet with id=AT2, first strand: chain 'l' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASN l 134 " --> pdb=" O VAL l 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG l 182 " --> pdb=" O LEU l 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG l 142 " --> pdb=" O VAL l 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VAL l 180 " --> pdb=" O ARG l 142 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'l' and resid 109 through 111 Processing sheet with id=AT4, first strand: chain 'v' and resid 74 through 76 removed outlier: 3.609A pdb=" N ILE v 250 " --> pdb=" O VAL v 75 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N TYR v 251 " --> pdb=" O SER v 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SER v 114 " --> pdb=" O TYR v 251 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'v' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASN v 134 " --> pdb=" O VAL v 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARG v 182 " --> pdb=" O LEU v 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG v 142 " --> pdb=" O VAL v 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VAL v 180 " --> pdb=" O ARG v 142 " (cutoff:3.500A) Processing sheet with id=AT6, first strand: chain 'v' and resid 109 through 111 Processing sheet with id=AT7, first strand: chain 'BE' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBE 251 " --> pdb=" O SERBE 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBE 114 " --> pdb=" O TYRBE 251 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'BE' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBE 134 " --> pdb=" O VALBE 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBE 182 " --> pdb=" O LEUBE 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBE 142 " --> pdb=" O VALBE 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBE 180 " --> pdb=" O ARGBE 142 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'BE' and resid 109 through 111 Processing sheet with id=AU1, first strand: chain 'BF' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBF 251 " --> pdb=" O SERBF 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBF 114 " --> pdb=" O TYRBF 251 " (cutoff:3.500A) Processing sheet with id=AU2, first strand: chain 'BF' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBF 134 " --> pdb=" O VALBF 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARGBF 182 " --> pdb=" O LEUBF 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBF 142 " --> pdb=" O VALBF 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBF 180 " --> pdb=" O ARGBF 142 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'BF' and resid 109 through 111 Processing sheet with id=AU4, first strand: chain 'BG' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBG 251 " --> pdb=" O SERBG 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBG 114 " --> pdb=" O TYRBG 251 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'BG' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBG 134 " --> pdb=" O VALBG 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARGBG 182 " --> pdb=" O LEUBG 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBG 142 " --> pdb=" O VALBG 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBG 180 " --> pdb=" O ARGBG 142 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'BG' and resid 109 through 111 Processing sheet with id=AU7, first strand: chain 'BJ' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBJ 251 " --> pdb=" O SERBJ 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBJ 114 " --> pdb=" O TYRBJ 251 " (cutoff:3.500A) Processing sheet with id=AU8, first strand: chain 'BJ' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBJ 134 " --> pdb=" O VALBJ 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARGBJ 182 " --> pdb=" O LEUBJ 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBJ 142 " --> pdb=" O VALBJ 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBJ 180 " --> pdb=" O ARGBJ 142 " (cutoff:3.500A) Processing sheet with id=AU9, first strand: chain 'BJ' and resid 109 through 111 Processing sheet with id=AV1, first strand: chain 'BP' and resid 74 through 76 removed outlier: 3.525A pdb=" N ILEBP 250 " --> pdb=" O VALBP 75 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N TYRBP 251 " --> pdb=" O SERBP 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBP 114 " --> pdb=" O TYRBP 251 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'BP' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBP 134 " --> pdb=" O VALBP 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBP 182 " --> pdb=" O LEUBP 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBP 142 " --> pdb=" O VALBP 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBP 180 " --> pdb=" O ARGBP 142 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'BP' and resid 109 through 111 Processing sheet with id=AV4, first strand: chain 'BS' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBS 251 " --> pdb=" O SERBS 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBS 114 " --> pdb=" O TYRBS 251 " (cutoff:3.500A) Processing sheet with id=AV5, first strand: chain 'BS' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBS 134 " --> pdb=" O VALBS 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBS 182 " --> pdb=" O LEUBS 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBS 142 " --> pdb=" O VALBS 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBS 180 " --> pdb=" O ARGBS 142 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'BS' and resid 109 through 111 Processing sheet with id=AV7, first strand: chain 'BT' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBT 251 " --> pdb=" O SERBT 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBT 114 " --> pdb=" O TYRBT 251 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'BT' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBT 134 " --> pdb=" O VALBT 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARGBT 182 " --> pdb=" O LEUBT 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBT 142 " --> pdb=" O VALBT 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBT 180 " --> pdb=" O ARGBT 142 " (cutoff:3.500A) Processing sheet with id=AV9, first strand: chain 'BT' and resid 109 through 111 Processing sheet with id=AW1, first strand: chain 'BU' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBU 251 " --> pdb=" O SERBU 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBU 114 " --> pdb=" O TYRBU 251 " (cutoff:3.500A) Processing sheet with id=AW2, first strand: chain 'BU' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBU 134 " --> pdb=" O VALBU 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBU 182 " --> pdb=" O LEUBU 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBU 142 " --> pdb=" O VALBU 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBU 180 " --> pdb=" O ARGBU 142 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'BU' and resid 109 through 111 Processing sheet with id=AW4, first strand: chain 'BX' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBX 251 " --> pdb=" O SERBX 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBX 114 " --> pdb=" O TYRBX 251 " (cutoff:3.500A) Processing sheet with id=AW5, first strand: chain 'BX' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBX 134 " --> pdb=" O VALBX 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBX 182 " --> pdb=" O LEUBX 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBX 142 " --> pdb=" O VALBX 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBX 180 " --> pdb=" O ARGBX 142 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'BX' and resid 109 through 111 Processing sheet with id=AW7, first strand: chain 'BY' and resid 74 through 76 removed outlier: 3.659A pdb=" N TYRBY 251 " --> pdb=" O SERBY 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBY 114 " --> pdb=" O TYRBY 251 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'BY' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBY 134 " --> pdb=" O VALBY 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBY 182 " --> pdb=" O LEUBY 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBY 142 " --> pdb=" O VALBY 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBY 180 " --> pdb=" O ARGBY 142 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'BY' and resid 109 through 111 Processing sheet with id=AX1, first strand: chain 'BZ' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBZ 251 " --> pdb=" O SERBZ 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBZ 114 " --> pdb=" O TYRBZ 251 " (cutoff:3.500A) Processing sheet with id=AX2, first strand: chain 'BZ' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBZ 134 " --> pdb=" O VALBZ 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBZ 182 " --> pdb=" O LEUBZ 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBZ 142 " --> pdb=" O VALBZ 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBZ 180 " --> pdb=" O ARGBZ 142 " (cutoff:3.500A) Processing sheet with id=AX3, first strand: chain 'BZ' and resid 109 through 111 Processing sheet with id=AX4, first strand: chain 'Ba' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBa 251 " --> pdb=" O SERBa 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBa 114 " --> pdb=" O TYRBa 251 " (cutoff:3.500A) Processing sheet with id=AX5, first strand: chain 'Ba' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBa 134 " --> pdb=" O VALBa 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBa 182 " --> pdb=" O LEUBa 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBa 142 " --> pdb=" O VALBa 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBa 180 " --> pdb=" O ARGBa 142 " (cutoff:3.500A) Processing sheet with id=AX6, first strand: chain 'Ba' and resid 109 through 111 Processing sheet with id=AX7, first strand: chain 'Bb' and resid 74 through 76 removed outlier: 3.659A pdb=" N TYRBb 251 " --> pdb=" O SERBb 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBb 114 " --> pdb=" O TYRBb 251 " (cutoff:3.500A) Processing sheet with id=AX8, first strand: chain 'Bb' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBb 134 " --> pdb=" O VALBb 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBb 182 " --> pdb=" O LEUBb 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARGBb 142 " --> pdb=" O VALBb 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBb 180 " --> pdb=" O ARGBb 142 " (cutoff:3.500A) Processing sheet with id=AX9, first strand: chain 'Bb' and resid 109 through 111 Processing sheet with id=AY1, first strand: chain 'Bc' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBc 251 " --> pdb=" O SERBc 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBc 114 " --> pdb=" O TYRBc 251 " (cutoff:3.500A) Processing sheet with id=AY2, first strand: chain 'Bc' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBc 134 " --> pdb=" O VALBc 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBc 182 " --> pdb=" O LEUBc 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBc 142 " --> pdb=" O VALBc 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBc 180 " --> pdb=" O ARGBc 142 " (cutoff:3.500A) Processing sheet with id=AY3, first strand: chain 'Bc' and resid 109 through 111 Processing sheet with id=AY4, first strand: chain 'Bd' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBd 251 " --> pdb=" O SERBd 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBd 114 " --> pdb=" O TYRBd 251 " (cutoff:3.500A) Processing sheet with id=AY5, first strand: chain 'Bd' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBd 134 " --> pdb=" O VALBd 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARGBd 182 " --> pdb=" O LEUBd 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBd 142 " --> pdb=" O VALBd 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBd 180 " --> pdb=" O ARGBd 142 " (cutoff:3.500A) Processing sheet with id=AY6, first strand: chain 'Bd' and resid 109 through 111 Processing sheet with id=AY7, first strand: chain 'BK' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBK 251 " --> pdb=" O SERBK 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBK 114 " --> pdb=" O TYRBK 251 " (cutoff:3.500A) Processing sheet with id=AY8, first strand: chain 'BK' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBK 134 " --> pdb=" O VALBK 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBK 182 " --> pdb=" O LEUBK 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBK 142 " --> pdb=" O VALBK 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBK 180 " --> pdb=" O ARGBK 142 " (cutoff:3.500A) Processing sheet with id=AY9, first strand: chain 'BK' and resid 109 through 111 Processing sheet with id=AZ1, first strand: chain 'BL' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBL 251 " --> pdb=" O SERBL 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBL 114 " --> pdb=" O TYRBL 251 " (cutoff:3.500A) Processing sheet with id=AZ2, first strand: chain 'BL' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBL 134 " --> pdb=" O VALBL 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBL 182 " --> pdb=" O LEUBL 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBL 142 " --> pdb=" O VALBL 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBL 180 " --> pdb=" O ARGBL 142 " (cutoff:3.500A) Processing sheet with id=AZ3, first strand: chain 'BL' and resid 109 through 111 Processing sheet with id=AZ4, first strand: chain 'BM' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBM 251 " --> pdb=" O SERBM 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBM 114 " --> pdb=" O TYRBM 251 " (cutoff:3.500A) Processing sheet with id=AZ5, first strand: chain 'BM' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBM 134 " --> pdb=" O VALBM 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBM 182 " --> pdb=" O LEUBM 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBM 142 " --> pdb=" O VALBM 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBM 180 " --> pdb=" O ARGBM 142 " (cutoff:3.500A) Processing sheet with id=AZ6, first strand: chain 'BM' and resid 109 through 111 Processing sheet with id=AZ7, first strand: chain 'BN' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBN 251 " --> pdb=" O SERBN 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBN 114 " --> pdb=" O TYRBN 251 " (cutoff:3.500A) Processing sheet with id=AZ8, first strand: chain 'BN' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBN 134 " --> pdb=" O VALBN 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBN 182 " --> pdb=" O LEUBN 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBN 142 " --> pdb=" O VALBN 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBN 180 " --> pdb=" O ARGBN 142 " (cutoff:3.500A) Processing sheet with id=AZ9, first strand: chain 'BN' and resid 109 through 111 Processing sheet with id=BA1, first strand: chain 'BO' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBO 251 " --> pdb=" O SERBO 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBO 114 " --> pdb=" O TYRBO 251 " (cutoff:3.500A) Processing sheet with id=BA2, first strand: chain 'BO' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBO 134 " --> pdb=" O VALBO 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBO 182 " --> pdb=" O LEUBO 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBO 142 " --> pdb=" O VALBO 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBO 180 " --> pdb=" O ARGBO 142 " (cutoff:3.500A) Processing sheet with id=BA3, first strand: chain 'BO' and resid 109 through 111 Processing sheet with id=BA4, first strand: chain 'Be' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBe 251 " --> pdb=" O SERBe 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBe 114 " --> pdb=" O TYRBe 251 " (cutoff:3.500A) Processing sheet with id=BA5, first strand: chain 'Be' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBe 134 " --> pdb=" O VALBe 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBe 182 " --> pdb=" O LEUBe 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBe 142 " --> pdb=" O VALBe 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBe 180 " --> pdb=" O ARGBe 142 " (cutoff:3.500A) Processing sheet with id=BA6, first strand: chain 'Be' and resid 109 through 111 Processing sheet with id=BA7, first strand: chain 'Bf' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBf 251 " --> pdb=" O SERBf 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBf 114 " --> pdb=" O TYRBf 251 " (cutoff:3.500A) Processing sheet with id=BA8, first strand: chain 'Bf' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBf 134 " --> pdb=" O VALBf 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBf 182 " --> pdb=" O LEUBf 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARGBf 142 " --> pdb=" O VALBf 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBf 180 " --> pdb=" O ARGBf 142 " (cutoff:3.500A) Processing sheet with id=BA9, first strand: chain 'Bf' and resid 109 through 111 Processing sheet with id=BB1, first strand: chain 'Bg' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBg 251 " --> pdb=" O SERBg 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBg 114 " --> pdb=" O TYRBg 251 " (cutoff:3.500A) Processing sheet with id=BB2, first strand: chain 'Bg' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBg 134 " --> pdb=" O VALBg 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBg 182 " --> pdb=" O LEUBg 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBg 142 " --> pdb=" O VALBg 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBg 180 " --> pdb=" O ARGBg 142 " (cutoff:3.500A) Processing sheet with id=BB3, first strand: chain 'Bg' and resid 109 through 111 Processing sheet with id=BB4, first strand: chain 'Bh' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBh 251 " --> pdb=" O SERBh 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBh 114 " --> pdb=" O TYRBh 251 " (cutoff:3.500A) Processing sheet with id=BB5, first strand: chain 'Bh' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBh 134 " --> pdb=" O VALBh 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBh 182 " --> pdb=" O LEUBh 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBh 142 " --> pdb=" O VALBh 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBh 180 " --> pdb=" O ARGBh 142 " (cutoff:3.500A) Processing sheet with id=BB6, first strand: chain 'Bh' and resid 109 through 111 Processing sheet with id=BB7, first strand: chain 'Bi' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBi 251 " --> pdb=" O SERBi 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBi 114 " --> pdb=" O TYRBi 251 " (cutoff:3.500A) Processing sheet with id=BB8, first strand: chain 'Bi' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBi 134 " --> pdb=" O VALBi 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBi 182 " --> pdb=" O LEUBi 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARGBi 142 " --> pdb=" O VALBi 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBi 180 " --> pdb=" O ARGBi 142 " (cutoff:3.500A) Processing sheet with id=BB9, first strand: chain 'Bi' and resid 109 through 111 Processing sheet with id=BC1, first strand: chain 'Bj' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBj 251 " --> pdb=" O SERBj 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBj 114 " --> pdb=" O TYRBj 251 " (cutoff:3.500A) Processing sheet with id=BC2, first strand: chain 'Bj' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBj 134 " --> pdb=" O VALBj 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBj 182 " --> pdb=" O LEUBj 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBj 142 " --> pdb=" O VALBj 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBj 180 " --> pdb=" O ARGBj 142 " (cutoff:3.500A) Processing sheet with id=BC3, first strand: chain 'Bj' and resid 109 through 111 Processing sheet with id=BC4, first strand: chain 'Bm' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBm 251 " --> pdb=" O SERBm 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBm 114 " --> pdb=" O TYRBm 251 " (cutoff:3.500A) Processing sheet with id=BC5, first strand: chain 'Bm' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBm 134 " --> pdb=" O VALBm 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBm 182 " --> pdb=" O LEUBm 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBm 142 " --> pdb=" O VALBm 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBm 180 " --> pdb=" O ARGBm 142 " (cutoff:3.500A) Processing sheet with id=BC6, first strand: chain 'Bm' and resid 109 through 111 Processing sheet with id=BC7, first strand: chain 'Bn' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBn 251 " --> pdb=" O SERBn 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBn 114 " --> pdb=" O TYRBn 251 " (cutoff:3.500A) Processing sheet with id=BC8, first strand: chain 'Bn' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBn 134 " --> pdb=" O VALBn 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBn 182 " --> pdb=" O LEUBn 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARGBn 142 " --> pdb=" O VALBn 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBn 180 " --> pdb=" O ARGBn 142 " (cutoff:3.500A) Processing sheet with id=BC9, first strand: chain 'Bn' and resid 109 through 111 Processing sheet with id=BD1, first strand: chain 'Bo' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBo 251 " --> pdb=" O SERBo 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBo 114 " --> pdb=" O TYRBo 251 " (cutoff:3.500A) Processing sheet with id=BD2, first strand: chain 'Bo' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBo 134 " --> pdb=" O VALBo 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBo 182 " --> pdb=" O LEUBo 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBo 142 " --> pdb=" O VALBo 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBo 180 " --> pdb=" O ARGBo 142 " (cutoff:3.500A) Processing sheet with id=BD3, first strand: chain 'Bo' and resid 109 through 111 Processing sheet with id=BD4, first strand: chain 'Bp' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBp 251 " --> pdb=" O SERBp 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBp 114 " --> pdb=" O TYRBp 251 " (cutoff:3.500A) Processing sheet with id=BD5, first strand: chain 'Bp' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBp 134 " --> pdb=" O VALBp 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBp 182 " --> pdb=" O LEUBp 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBp 142 " --> pdb=" O VALBp 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBp 180 " --> pdb=" O ARGBp 142 " (cutoff:3.500A) Processing sheet with id=BD6, first strand: chain 'Bp' and resid 109 through 111 Processing sheet with id=BD7, first strand: chain 'Bq' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBq 251 " --> pdb=" O SERBq 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBq 114 " --> pdb=" O TYRBq 251 " (cutoff:3.500A) Processing sheet with id=BD8, first strand: chain 'Bq' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBq 134 " --> pdb=" O VALBq 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBq 182 " --> pdb=" O LEUBq 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBq 142 " --> pdb=" O VALBq 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBq 180 " --> pdb=" O ARGBq 142 " (cutoff:3.500A) Processing sheet with id=BD9, first strand: chain 'Bq' and resid 109 through 111 Processing sheet with id=BE1, first strand: chain 'Br' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBr 251 " --> pdb=" O SERBr 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBr 114 " --> pdb=" O TYRBr 251 " (cutoff:3.500A) Processing sheet with id=BE2, first strand: chain 'Br' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBr 134 " --> pdb=" O VALBr 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBr 182 " --> pdb=" O LEUBr 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBr 142 " --> pdb=" O VALBr 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBr 180 " --> pdb=" O ARGBr 142 " (cutoff:3.500A) Processing sheet with id=BE3, first strand: chain 'Br' and resid 109 through 111 Processing sheet with id=BE4, first strand: chain 'Bs' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBs 251 " --> pdb=" O SERBs 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBs 114 " --> pdb=" O TYRBs 251 " (cutoff:3.500A) Processing sheet with id=BE5, first strand: chain 'Bs' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBs 134 " --> pdb=" O VALBs 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBs 182 " --> pdb=" O LEUBs 140 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N ARGBs 142 " --> pdb=" O VALBs 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBs 180 " --> pdb=" O ARGBs 142 " (cutoff:3.500A) Processing sheet with id=BE6, first strand: chain 'Bs' and resid 109 through 111 Processing sheet with id=BE7, first strand: chain 'Bt' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBt 251 " --> pdb=" O SERBt 114 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SERBt 114 " --> pdb=" O TYRBt 251 " (cutoff:3.500A) Processing sheet with id=BE8, first strand: chain 'Bt' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBt 134 " --> pdb=" O VALBt 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARGBt 182 " --> pdb=" O LEUBt 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBt 142 " --> pdb=" O VALBt 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBt 180 " --> pdb=" O ARGBt 142 " (cutoff:3.500A) Processing sheet with id=BE9, first strand: chain 'Bt' and resid 109 through 111 Processing sheet with id=BF1, first strand: chain 'Bu' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBu 251 " --> pdb=" O SERBu 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBu 114 " --> pdb=" O TYRBu 251 " (cutoff:3.500A) Processing sheet with id=BF2, first strand: chain 'Bu' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBu 134 " --> pdb=" O VALBu 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBu 182 " --> pdb=" O LEUBu 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBu 142 " --> pdb=" O VALBu 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBu 180 " --> pdb=" O ARGBu 142 " (cutoff:3.500A) Processing sheet with id=BF3, first strand: chain 'Bu' and resid 109 through 111 Processing sheet with id=BF4, first strand: chain 'Bx' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBx 251 " --> pdb=" O SERBx 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBx 114 " --> pdb=" O TYRBx 251 " (cutoff:3.500A) Processing sheet with id=BF5, first strand: chain 'Bx' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBx 134 " --> pdb=" O VALBx 188 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARGBx 182 " --> pdb=" O LEUBx 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBx 142 " --> pdb=" O VALBx 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBx 180 " --> pdb=" O ARGBx 142 " (cutoff:3.500A) Processing sheet with id=BF6, first strand: chain 'Bx' and resid 109 through 111 Processing sheet with id=BF7, first strand: chain 'By' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBy 251 " --> pdb=" O SERBy 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBy 114 " --> pdb=" O TYRBy 251 " (cutoff:3.500A) Processing sheet with id=BF8, first strand: chain 'By' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBy 134 " --> pdb=" O VALBy 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBy 182 " --> pdb=" O LEUBy 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBy 142 " --> pdb=" O VALBy 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBy 180 " --> pdb=" O ARGBy 142 " (cutoff:3.500A) Processing sheet with id=BF9, first strand: chain 'By' and resid 109 through 111 Processing sheet with id=BG1, first strand: chain 'Bz' and resid 74 through 76 removed outlier: 3.659A pdb=" N TYRBz 251 " --> pdb=" O SERBz 114 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SERBz 114 " --> pdb=" O TYRBz 251 " (cutoff:3.500A) Processing sheet with id=BG2, first strand: chain 'Bz' and resid 88 through 91 removed outlier: 3.603A pdb=" N ASNBz 134 " --> pdb=" O VALBz 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBz 182 " --> pdb=" O LEUBz 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBz 142 " --> pdb=" O VALBz 180 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N VALBz 180 " --> pdb=" O ARGBz 142 " (cutoff:3.500A) Processing sheet with id=BG3, first strand: chain 'Bz' and resid 109 through 111 Processing sheet with id=BG4, first strand: chain 'B3' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRB3 251 " --> pdb=" O SERB3 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERB3 114 " --> pdb=" O TYRB3 251 " (cutoff:3.500A) Processing sheet with id=BG5, first strand: chain 'B3' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNB3 134 " --> pdb=" O VALB3 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGB3 182 " --> pdb=" O LEUB3 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGB3 142 " --> pdb=" O VALB3 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALB3 180 " --> pdb=" O ARGB3 142 " (cutoff:3.500A) Processing sheet with id=BG6, first strand: chain 'B3' and resid 109 through 111 Processing sheet with id=BG7, first strand: chain 'B1' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRB1 251 " --> pdb=" O SERB1 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERB1 114 " --> pdb=" O TYRB1 251 " (cutoff:3.500A) Processing sheet with id=BG8, first strand: chain 'B1' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNB1 134 " --> pdb=" O VALB1 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGB1 182 " --> pdb=" O LEUB1 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGB1 142 " --> pdb=" O VALB1 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALB1 180 " --> pdb=" O ARGB1 142 " (cutoff:3.500A) Processing sheet with id=BG9, first strand: chain 'B1' and resid 109 through 111 Processing sheet with id=BH1, first strand: chain 'B2' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRB2 251 " --> pdb=" O SERB2 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERB2 114 " --> pdb=" O TYRB2 251 " (cutoff:3.500A) Processing sheet with id=BH2, first strand: chain 'B2' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNB2 134 " --> pdb=" O VALB2 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGB2 182 " --> pdb=" O LEUB2 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGB2 142 " --> pdb=" O VALB2 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALB2 180 " --> pdb=" O ARGB2 142 " (cutoff:3.500A) Processing sheet with id=BH3, first strand: chain 'B2' and resid 109 through 111 Processing sheet with id=BH4, first strand: chain 'Bw' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBw 251 " --> pdb=" O SERBw 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBw 114 " --> pdb=" O TYRBw 251 " (cutoff:3.500A) Processing sheet with id=BH5, first strand: chain 'Bw' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBw 134 " --> pdb=" O VALBw 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBw 182 " --> pdb=" O LEUBw 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBw 142 " --> pdb=" O VALBw 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBw 180 " --> pdb=" O ARGBw 142 " (cutoff:3.500A) Processing sheet with id=BH6, first strand: chain 'Bw' and resid 109 through 111 Processing sheet with id=BH7, first strand: chain 'BH' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBH 251 " --> pdb=" O SERBH 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBH 114 " --> pdb=" O TYRBH 251 " (cutoff:3.500A) Processing sheet with id=BH8, first strand: chain 'BH' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBH 134 " --> pdb=" O VALBH 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBH 182 " --> pdb=" O LEUBH 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBH 142 " --> pdb=" O VALBH 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBH 180 " --> pdb=" O ARGBH 142 " (cutoff:3.500A) Processing sheet with id=BH9, first strand: chain 'BH' and resid 109 through 111 Processing sheet with id=BI1, first strand: chain 'BQ' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBQ 251 " --> pdb=" O SERBQ 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBQ 114 " --> pdb=" O TYRBQ 251 " (cutoff:3.500A) Processing sheet with id=BI2, first strand: chain 'BQ' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBQ 134 " --> pdb=" O VALBQ 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBQ 182 " --> pdb=" O LEUBQ 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBQ 142 " --> pdb=" O VALBQ 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBQ 180 " --> pdb=" O ARGBQ 142 " (cutoff:3.500A) Processing sheet with id=BI3, first strand: chain 'BQ' and resid 109 through 111 Processing sheet with id=BI4, first strand: chain 'BV' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBV 251 " --> pdb=" O SERBV 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBV 114 " --> pdb=" O TYRBV 251 " (cutoff:3.500A) Processing sheet with id=BI5, first strand: chain 'BV' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBV 134 " --> pdb=" O VALBV 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBV 182 " --> pdb=" O LEUBV 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBV 142 " --> pdb=" O VALBV 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBV 180 " --> pdb=" O ARGBV 142 " (cutoff:3.500A) Processing sheet with id=BI6, first strand: chain 'BV' and resid 109 through 111 Processing sheet with id=BI7, first strand: chain 'Bk' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBk 251 " --> pdb=" O SERBk 114 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N SERBk 114 " --> pdb=" O TYRBk 251 " (cutoff:3.500A) Processing sheet with id=BI8, first strand: chain 'Bk' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBk 134 " --> pdb=" O VALBk 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBk 182 " --> pdb=" O LEUBk 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBk 142 " --> pdb=" O VALBk 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBk 180 " --> pdb=" O ARGBk 142 " (cutoff:3.500A) Processing sheet with id=BI9, first strand: chain 'Bk' and resid 109 through 111 Processing sheet with id=BJ1, first strand: chain 'Bv' and resid 74 through 76 removed outlier: 3.560A pdb=" N ILEBv 250 " --> pdb=" O VALBv 75 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N TYRBv 251 " --> pdb=" O SERBv 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBv 114 " --> pdb=" O TYRBv 251 " (cutoff:3.500A) Processing sheet with id=BJ2, first strand: chain 'Bv' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBv 134 " --> pdb=" O VALBv 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBv 182 " --> pdb=" O LEUBv 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBv 142 " --> pdb=" O VALBv 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBv 180 " --> pdb=" O ARGBv 142 " (cutoff:3.500A) Processing sheet with id=BJ3, first strand: chain 'Bv' and resid 109 through 111 Processing sheet with id=BJ4, first strand: chain 'BI' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBI 251 " --> pdb=" O SERBI 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBI 114 " --> pdb=" O TYRBI 251 " (cutoff:3.500A) Processing sheet with id=BJ5, first strand: chain 'BI' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBI 134 " --> pdb=" O VALBI 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBI 182 " --> pdb=" O LEUBI 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBI 142 " --> pdb=" O VALBI 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBI 180 " --> pdb=" O ARGBI 142 " (cutoff:3.500A) Processing sheet with id=BJ6, first strand: chain 'BI' and resid 109 through 111 Processing sheet with id=BJ7, first strand: chain 'BR' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBR 251 " --> pdb=" O SERBR 114 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SERBR 114 " --> pdb=" O TYRBR 251 " (cutoff:3.500A) Processing sheet with id=BJ8, first strand: chain 'BR' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBR 134 " --> pdb=" O VALBR 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBR 182 " --> pdb=" O LEUBR 140 " (cutoff:3.500A) removed outlier: 4.834A pdb=" N ARGBR 142 " --> pdb=" O VALBR 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBR 180 " --> pdb=" O ARGBR 142 " (cutoff:3.500A) Processing sheet with id=BJ9, first strand: chain 'BR' and resid 109 through 111 Processing sheet with id=BK1, first strand: chain 'BW' and resid 74 through 76 removed outlier: 3.657A pdb=" N TYRBW 251 " --> pdb=" O SERBW 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBW 114 " --> pdb=" O TYRBW 251 " (cutoff:3.500A) Processing sheet with id=BK2, first strand: chain 'BW' and resid 88 through 91 removed outlier: 3.605A pdb=" N ASNBW 134 " --> pdb=" O VALBW 188 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ARGBW 182 " --> pdb=" O LEUBW 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBW 142 " --> pdb=" O VALBW 180 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N VALBW 180 " --> pdb=" O ARGBW 142 " (cutoff:3.500A) Processing sheet with id=BK3, first strand: chain 'BW' and resid 109 through 111 Processing sheet with id=BK4, first strand: chain 'Bl' and resid 74 through 76 removed outlier: 3.658A pdb=" N TYRBl 251 " --> pdb=" O SERBl 114 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N SERBl 114 " --> pdb=" O TYRBl 251 " (cutoff:3.500A) Processing sheet with id=BK5, first strand: chain 'Bl' and resid 88 through 91 removed outlier: 3.604A pdb=" N ASNBl 134 " --> pdb=" O VALBl 188 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ARGBl 182 " --> pdb=" O LEUBl 140 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARGBl 142 " --> pdb=" O VALBl 180 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N VALBl 180 " --> pdb=" O ARGBl 142 " (cutoff:3.500A) Processing sheet with id=BK6, first strand: chain 'Bl' and resid 109 through 111 3527 hydrogen bonds defined for protein. 9231 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: 77.46 Time building geometry restraints manager: 44.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 53283 1.34 - 1.46: 32971 1.46 - 1.58: 82445 1.58 - 1.69: 0 1.69 - 1.81: 1380 Bond restraints: 170079 Sorted by residual: bond pdb=" C LYSBP 91 " pdb=" N VALBP 92 " ideal model delta sigma weight residual 1.335 1.541 -0.207 1.15e-02 7.56e+03 3.23e+02 bond pdb=" C ARGBP 144 " pdb=" N ARGBP 145 " ideal model delta sigma weight residual 1.332 1.466 -0.134 1.21e-02 6.83e+03 1.23e+02 bond pdb=" C PHEBP 110 " pdb=" N CYSBP 111 " ideal model delta sigma weight residual 1.334 1.509 -0.175 1.58e-02 4.01e+03 1.23e+02 bond pdb=" C ILEBW 157 " pdb=" N PHEBW 158 " ideal model delta sigma weight residual 1.334 1.419 -0.085 1.30e-02 5.92e+03 4.29e+01 bond pdb=" C VALBP 211 " pdb=" N THRBP 212 " ideal model delta sigma weight residual 1.330 1.423 -0.093 1.44e-02 4.82e+03 4.16e+01 ... (remaining 170074 not shown) Histogram of bond angle deviations from ideal: 94.26 - 105.10: 3514 105.10 - 115.94: 108615 115.94 - 126.78: 114496 126.78 - 137.62: 2841 137.62 - 148.46: 2 Bond angle restraints: 229468 Sorted by residual: angle pdb=" O ILEBP 157 " pdb=" C ILEBP 157 " pdb=" N PHEBP 158 " ideal model delta sigma weight residual 122.83 109.00 13.83 1.12e+00 7.97e-01 1.52e+02 angle pdb=" C SERBv 62 " pdb=" N PROBv 63 " pdb=" CD PROBv 63 " ideal model delta sigma weight residual 120.60 94.26 26.34 2.20e+00 2.07e-01 1.43e+02 angle pdb=" C ILEBP 157 " pdb=" N PHEBP 158 " pdb=" CA PHEBP 158 " ideal model delta sigma weight residual 121.19 138.82 -17.63 1.59e+00 3.96e-01 1.23e+02 angle pdb=" O ARGBP 144 " pdb=" C ARGBP 144 " pdb=" N ARGBP 145 " ideal model delta sigma weight residual 122.36 135.60 -13.24 1.34e+00 5.57e-01 9.76e+01 angle pdb=" C SERBv 62 " pdb=" N PROBv 63 " pdb=" CA PROBv 63 " ideal model delta sigma weight residual 127.00 148.46 -21.46 2.40e+00 1.74e-01 8.00e+01 ... (remaining 229463 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 9.95: 84812 9.95 - 19.90: 12439 19.90 - 29.84: 2958 29.84 - 39.79: 900 39.79 - 49.74: 230 Dihedral angle restraints: 101339 sinusoidal: 42169 harmonic: 59170 Sorted by residual: dihedral pdb=" CA ARGBV 58 " pdb=" C ARGBV 58 " pdb=" N METBV 59 " pdb=" CA METBV 59 " ideal model delta harmonic sigma weight residual 180.00 130.26 49.74 0 5.00e+00 4.00e-02 9.90e+01 dihedral pdb=" CA ARG Q 58 " pdb=" C ARG Q 58 " pdb=" N MET Q 59 " pdb=" CA MET Q 59 " ideal model delta harmonic sigma weight residual 180.00 130.27 49.73 0 5.00e+00 4.00e-02 9.89e+01 dihedral pdb=" CA ARGBw 58 " pdb=" C ARGBw 58 " pdb=" N METBw 59 " pdb=" CA METBw 59 " ideal model delta harmonic sigma weight residual 180.00 130.27 49.73 0 5.00e+00 4.00e-02 9.89e+01 ... (remaining 101336 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.088: 20890 0.088 - 0.177: 2952 0.177 - 0.265: 627 0.265 - 0.354: 10 0.354 - 0.442: 10 Chirality restraints: 24489 Sorted by residual: chirality pdb=" CB ILE w 65 " pdb=" CA ILE w 65 " pdb=" CG1 ILE w 65 " pdb=" CG2 ILE w 65 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.88e+00 chirality pdb=" CB ILE Q 65 " pdb=" CA ILE Q 65 " pdb=" CG1 ILE Q 65 " pdb=" CG2 ILE Q 65 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.88e+00 chirality pdb=" CB ILEBH 65 " pdb=" CA ILEBH 65 " pdb=" CG1 ILEBH 65 " pdb=" CG2 ILEBH 65 " both_signs ideal model delta sigma weight residual False 2.64 2.20 0.44 2.00e-01 2.50e+01 4.86e+00 ... (remaining 24486 not shown) Planarity restraints: 29430 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILEBP 157 " -0.059 2.00e-02 2.50e+03 1.07e-01 1.15e+02 pdb=" C ILEBP 157 " 0.186 2.00e-02 2.50e+03 pdb=" O ILEBP 157 " -0.067 2.00e-02 2.50e+03 pdb=" N PHEBP 158 " -0.060 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SERBW 62 " 0.100 5.00e-02 4.00e+02 1.64e-01 4.31e+01 pdb=" N PROBW 63 " -0.284 5.00e-02 4.00e+02 pdb=" CA PROBW 63 " 0.100 5.00e-02 4.00e+02 pdb=" CD PROBW 63 " 0.084 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER R 62 " -0.094 5.00e-02 4.00e+02 1.47e-01 3.46e+01 pdb=" N PRO R 63 " 0.255 5.00e-02 4.00e+02 pdb=" CA PRO R 63 " -0.073 5.00e-02 4.00e+02 pdb=" CD PRO R 63 " -0.087 5.00e-02 4.00e+02 ... (remaining 29427 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 3050 2.66 - 3.22: 135639 3.22 - 3.78: 236767 3.78 - 4.34: 322796 4.34 - 4.90: 514282 Nonbonded interactions: 1212534 Sorted by model distance: nonbonded pdb=" NH1 ARGBB 105 " pdb=" O GLYBB 107 " model vdw 2.104 2.520 nonbonded pdb=" NH1 ARG D 105 " pdb=" O GLY D 107 " model vdw 2.104 2.520 nonbonded pdb=" NH1 ARG X 105 " pdb=" O GLY X 107 " model vdw 2.104 2.520 nonbonded pdb=" NH1 ARG n 105 " pdb=" O GLY n 107 " model vdw 2.104 2.520 nonbonded pdb=" NH1 ARGBL 105 " pdb=" O GLYBL 107 " model vdw 2.104 2.520 ... (remaining 1212529 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 '1' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain '2' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain '3' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'A' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'B' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'B1' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'B2' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'B3' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BA' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BB' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BC' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BD' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BE' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BF' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BG' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BH' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BI' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BJ' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BK' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BL' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BM' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BN' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BO' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BP' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BQ' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BR' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BS' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BT' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BU' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BV' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BW' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BX' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BY' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'BZ' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Ba' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bb' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bc' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bd' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Be' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bf' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bg' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bh' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bi' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bj' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bk' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bl' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bm' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bn' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bo' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bp' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bq' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Br' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = chain 'Bs' selection = (chain 'Bt' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bu' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bv' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bw' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bx' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'By' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Bz' and (resid 63 through 229 or (resid 230 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'C' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'D' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'E' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'F' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'G' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'H' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'I' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'J' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'K' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'L' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'M' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'N' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'O' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'P' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Q' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'R' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'S' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'T' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'U' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'V' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'W' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'X' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Y' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'Z' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'a' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'b' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'c' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'd' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'e' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'f' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'g' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'h' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'i' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'j' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'k' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'l' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'm' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'n' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'o' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'p' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'q' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'r' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 's' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 't' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'u' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'v' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'w' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'x' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'y' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) selection = (chain 'z' and (resid 63 through 229 or (resid 230 and (name N or name CA or nam \ e C or name O or name CB or name CG or name CD2)) or resid 231 through 252)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 1020 5.16 5 C 106109 2.51 5 N 30000 2.21 5 O 28830 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.010 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: 0.150 Extract box with map and model: 16.630 Check model and map are aligned: 1.660 Convert atoms to be neutral: 0.970 Process input model: 298.400 Find NCS groups from input model: 8.890 Set up NCS constraints: 0.540 Set refine NCS operators: 0.000 Set scattering table: 0.040 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.030 Load rotamer database and sin/cos tables:2.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 330.650 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5721 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 : 0.004 0.207 170079 Z= 0.294 Angle : 1.205 26.341 229468 Z= 0.658 Chirality : 0.065 0.442 24489 Planarity : 0.008 0.164 29430 Dihedral : 10.395 49.739 63379 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 10.95 Ramachandran Plot: Outliers : 0.06 % Allowed : 19.32 % Favored : 80.62 % Rotamer Outliers : 0.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.12 % Twisted General : 0.62 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.33 (0.05), residues: 19860 helix: -5.47 (0.06), residues: 190 sheet: -1.89 (0.07), residues: 6280 loop : -4.72 (0.04), residues: 13390 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10237 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 10127 time to evaluate : 13.354 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 110 outliers final: 0 residues processed: 10177 average time/residue: 1.3622 time to fit residues: 23863.8657 Evaluate side-chains 6475 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 6475 time to evaluate : 13.414 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 17.9160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1680 optimal weight: 8.9990 chunk 1508 optimal weight: 4.9990 chunk 836 optimal weight: 9.9990 chunk 515 optimal weight: 10.0000 chunk 1017 optimal weight: 8.9990 chunk 805 optimal weight: 0.5980 chunk 1559 optimal weight: 4.9990 chunk 603 optimal weight: 10.0000 chunk 948 optimal weight: 2.9990 chunk 1160 optimal weight: 1.9990 chunk 1807 optimal weight: 6.9990 overall best weight: 3.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 80 GLN ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 209 HIS A 237 HIS B 104 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS C 209 HIS C 227 ASN ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 209 HIS G 227 ASN ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 179 GLN H 185 HIS H 208 ASN H 224 HIS ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS I 208 ASN I 209 HIS ** I 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 209 HIS K 240 ASN ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 210 HIS ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN M 209 HIS M 210 HIS M 240 ASN ** N 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 209 HIS ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 209 HIS ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 208 ASN ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 104 HIS ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS S 208 ASN ** T 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 185 HIS T 208 ASN T 209 HIS ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 216 GLN ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 179 GLN V 224 HIS ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 208 ASN W 209 HIS W 240 ASN ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** X 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 208 ASN ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 185 HIS Y 208 ASN Y 209 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 185 HIS BB 198 GLN ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 209 HIS ** BD 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 185 HIS BD 227 ASN ** a 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 209 HIS a 210 HIS ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 185 HIS c 80 GLN ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS c 198 GLN c 209 HIS ** d 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 185 HIS f 209 HIS g 135 ASN ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 179 GLN g 185 HIS g 198 GLN g 208 ASN g 209 HIS ** h 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 185 HIS i 86 HIS ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 86 HIS ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 216 GLN j 240 ASN ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 185 HIS m 208 ASN ** m 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 185 HIS n 208 ASN n 209 HIS ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 185 HIS o 209 HIS o 237 HIS ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 208 ASN q 209 HIS ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 185 HIS r 227 ASN ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS u 209 HIS ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 216 GLN ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 185 HIS y 209 HIS y 216 GLN ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 179 GLN 3 185 HIS 3 209 HIS ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 185 HIS ** k 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 185 HIS k 208 ASN ** k 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 149 ASN ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 179 GLN w 185 HIS w 209 HIS w 224 HIS ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 209 HIS ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 185 HIS v 210 HIS ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS BF 185 HIS BG 185 HIS BG 209 HIS BG 216 GLN ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 216 GLN ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 185 HIS BS 210 HIS ** BT 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 209 HIS BT 227 ASN ** BU 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 216 GLN ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 185 HIS BX 208 ASN ** BX 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 185 HIS BY 209 HIS BY 216 GLN ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 179 GLN Ba 185 HIS Ba 208 ASN Ba 209 HIS ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 185 HIS ** Bb 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 80 GLN ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 185 HIS Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 185 HIS Bd 209 HIS ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 209 HIS ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 185 HIS BL 209 HIS BL 240 ASN ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 185 HIS BM 209 HIS BM 210 HIS ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 179 GLN BN 209 HIS ** BO 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 185 HIS BO 209 HIS BO 210 HIS ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 185 HIS Be 209 HIS Be 237 HIS ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 208 ASN Bg 209 HIS ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 185 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bj 216 GLN ** Bm 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 209 HIS Bn 216 GLN ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 185 HIS Bo 209 HIS Bo 237 HIS ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 179 GLN Bq 185 HIS Bq 209 HIS ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Br 185 HIS ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS Bt 208 ASN Bu 149 ASN Bu 185 HIS ** Bu 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 209 HIS Bu 216 GLN Bx 76 GLN ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 216 GLN ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 209 HIS By 237 HIS ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 209 HIS Bz 240 ASN ** B3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 185 HIS B3 209 HIS ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 185 HIS ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 185 HIS Bw 149 ASN ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 179 GLN Bw 224 HIS ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 179 GLN BH 185 HIS BH 209 HIS ** BH 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 179 GLN BQ 185 HIS BQ 216 GLN BQ 224 HIS ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 224 HIS ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS Bk 224 HIS ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 185 HIS Bv 209 HIS ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 149 ASN ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 208 ASN ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 185 HIS Total number of N/Q/H flips: 192 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6260 moved from start: 0.5611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.113 170079 Z= 0.331 Angle : 0.945 14.649 229468 Z= 0.488 Chirality : 0.055 0.356 24489 Planarity : 0.007 0.147 29430 Dihedral : 8.716 46.377 22570 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 23.49 Ramachandran Plot: Outliers : 0.07 % Allowed : 17.48 % Favored : 82.46 % Rotamer Outliers : 0.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.61 % Twisted Proline : 0.00 % Twisted General : 0.69 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.83 (0.05), residues: 19860 helix: -5.57 (0.06), residues: 130 sheet: -1.98 (0.06), residues: 7120 loop : -4.20 (0.04), residues: 12610 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 8156 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 8083 time to evaluate : 14.916 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 73 outliers final: 7 residues processed: 8118 average time/residue: 1.2907 time to fit residues: 18208.1150 Evaluate side-chains 6204 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 6197 time to evaluate : 14.009 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 0 residues processed: 7 average time/residue: 1.2315 time to fit residues: 34.8413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1004 optimal weight: 2.9990 chunk 560 optimal weight: 1.9990 chunk 1504 optimal weight: 0.9990 chunk 1230 optimal weight: 1.9990 chunk 498 optimal weight: 8.9990 chunk 1810 optimal weight: 5.9990 chunk 1955 optimal weight: 0.5980 chunk 1612 optimal weight: 0.6980 chunk 1795 optimal weight: 10.0000 chunk 617 optimal weight: 10.0000 chunk 1452 optimal weight: 0.7980 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 215 HIS C 227 ASN ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 HIS E 86 HIS ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 134 ASN ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS G 210 HIS G 216 GLN H 185 HIS ** H 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 185 HIS I 209 HIS I 210 HIS ** I 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 210 HIS J 237 HIS ** K 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 185 HIS L 198 GLN ** L 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 209 HIS L 215 HIS ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN M 209 HIS M 210 HIS ** M 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 185 HIS N 209 HIS ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 209 HIS O 210 HIS ** O 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 210 HIS ** Q 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 86 HIS ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 216 GLN ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 185 HIS W 80 GLN ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 208 ASN W 240 ASN X 76 GLN X 86 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 208 ASN Y 216 GLN ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS ** BA 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 76 GLN ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 198 GLN ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 210 HIS ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 227 ASN BD 76 GLN ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 185 HIS ** a 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 185 HIS a 216 GLN b 76 GLN ** b 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 185 HIS ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS c 215 HIS d 76 GLN ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 208 ASN e 209 HIS ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 215 HIS f 224 HIS ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 185 HIS g 216 GLN ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 227 ASN ** i 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 216 GLN m 76 GLN ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 216 GLN o 76 GLN ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 76 GLN q 149 ASN ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 185 HIS q 210 HIS q 216 GLN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 104 HIS ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS ** t 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 216 GLN ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 210 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 185 HIS z 215 HIS ** z 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 76 GLN ** 3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 179 GLN 3 214 ASN ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 80 GLN ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 185 HIS ** k 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 179 GLN w 209 HIS ** w 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS BF 198 GLN BF 210 HIS ** BJ 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 224 HIS BP 237 HIS ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 185 HIS ** BS 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 208 ASN BT 210 HIS ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 216 GLN ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 76 GLN BY 210 HIS ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 185 HIS BZ 210 HIS ** Ba 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 76 GLN ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 80 GLN ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 208 ASN Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 185 HIS BK 209 HIS ** BK 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 185 HIS ** BL 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 185 HIS BM 209 HIS ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 185 HIS BN 209 HIS BN 210 HIS ** BN 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 185 HIS BO 198 GLN ** BO 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 209 HIS BO 215 HIS ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bf 208 ASN Bf 210 HIS Bg 76 GLN Bg 149 ASN ** Bg 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 185 HIS Bg 210 HIS Bg 216 GLN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bm 210 HIS ** Bn 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 208 ASN Bn 210 HIS ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 210 HIS ** Bo 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bp 215 HIS ** Bp 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 76 GLN ** Bq 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 179 GLN Bq 216 GLN ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Br 227 ASN ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bs 185 HIS ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 210 HIS Bx 216 GLN ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 237 HIS ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 198 GLN Bz 240 ASN ** B3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B3 179 GLN B3 185 HIS ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 86 HIS ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 149 ASN ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 179 GLN BV 185 HIS BV 215 HIS ** BV 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS ** Bk 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 210 HIS ** BI 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 208 ASN ** BR 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 209 HIS Bl 210 HIS Total number of N/Q/H flips: 147 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6182 moved from start: 0.6434 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.118 170079 Z= 0.214 Angle : 0.841 14.061 229468 Z= 0.431 Chirality : 0.052 0.264 24489 Planarity : 0.006 0.102 29430 Dihedral : 8.030 44.849 22570 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 20.51 Ramachandran Plot: Outliers : 0.05 % Allowed : 16.35 % Favored : 83.60 % Rotamer Outliers : 0.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.48 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.45 (0.05), residues: 19860 helix: -5.46 (0.10), residues: 70 sheet: -1.65 (0.06), residues: 6950 loop : -3.98 (0.05), residues: 12840 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7946 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 7900 time to evaluate : 14.861 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 46 outliers final: 4 residues processed: 7923 average time/residue: 1.3117 time to fit residues: 18071.7047 Evaluate side-chains 6175 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 6171 time to evaluate : 14.143 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 1.0948 time to fit residues: 27.4496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1788 optimal weight: 7.9990 chunk 1361 optimal weight: 7.9990 chunk 939 optimal weight: 20.0000 chunk 200 optimal weight: 4.9990 chunk 864 optimal weight: 20.0000 chunk 1215 optimal weight: 10.0000 chunk 1816 optimal weight: 8.9990 chunk 1923 optimal weight: 2.9990 chunk 949 optimal weight: 8.9990 chunk 1721 optimal weight: 9.9990 chunk 518 optimal weight: 10.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 80 GLN ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 209 HIS A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 HIS ** B 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 209 HIS ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 215 HIS ** E 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 HIS ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 210 HIS G 149 ASN G 209 HIS G 210 HIS H 76 GLN H 149 ASN ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 208 ASN ** J 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 208 ASN ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 209 HIS N 149 ASN ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 185 HIS O 209 HIS ** P 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 149 ASN ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 209 HIS T 210 HIS ** U 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 149 ASN ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 185 HIS ** V 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 240 ASN X 86 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 185 HIS Y 209 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 185 HIS ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS BA 210 HIS ** BA 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 198 GLN ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 185 HIS ** BC 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 185 HIS a 216 GLN b 76 GLN ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 185 HIS e 209 HIS ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 215 HIS f 216 GLN g 149 ASN g 185 HIS ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 216 GLN ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 185 HIS ** h 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 104 HIS ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 HIS ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 227 ASN n 86 HIS n 149 ASN n 209 HIS ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 185 HIS ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 198 GLN ** p 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 149 ASN q 209 HIS q 216 GLN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 185 HIS s 104 HIS ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 198 GLN u 149 ASN u 209 HIS ** u 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 185 HIS y 209 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 215 HIS 3 185 HIS 3 208 ASN ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 210 HIS ** 1 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 227 ASN 2 80 GLN ** 2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 185 HIS ** k 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 209 HIS ** k 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 76 GLN ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 209 HIS ** w 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 209 HIS l 210 HIS ** v 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BE 86 HIS ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 216 GLN ** BF 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS BF 198 GLN ** BF 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 227 ASN BG 149 ASN ** BG 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 209 HIS BG 210 HIS ** BJ 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 185 HIS BP 237 HIS ** BS 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 149 ASN BT 216 GLN ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 227 ASN BY 149 ASN BY 209 HIS BZ 80 GLN ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 185 HIS ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 185 HIS Bb 227 ASN Bc 80 GLN ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 185 HIS ** Bc 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 215 HIS ** Bd 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 209 HIS ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 185 HIS BL 208 ASN BL 209 HIS ** BL 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 149 ASN ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 179 GLN BN 209 HIS ** BO 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 185 HIS BO 198 GLN BO 208 ASN BO 209 HIS ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 185 HIS Be 209 HIS Bf 104 HIS ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bf 208 ASN Bg 149 ASN Bg 198 GLN Bg 209 HIS Bg 216 GLN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 185 HIS ** Bh 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bi 86 HIS Bi 104 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bj 215 HIS ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 149 ASN Bn 209 HIS ** Bo 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 185 HIS ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bp 215 HIS ** Bp 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 185 HIS Bq 216 GLN ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Br 210 HIS Br 215 HIS ** Br 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bs 185 HIS ** Bs 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 185 HIS Bu 209 HIS ** Bx 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 237 HIS ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 185 HIS ** By 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 209 HIS ** By 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 209 HIS ** Bz 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3 185 HIS B3 208 ASN B3 209 HIS ** B1 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 215 HIS ** B2 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 185 HIS B2 227 ASN ** Bw 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 76 GLN ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 185 HIS BH 209 HIS ** BH 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 149 ASN ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 216 GLN BV 149 ASN ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 185 HIS ** BV 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 80 GLN ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 185 HIS ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BW 185 HIS ** Bl 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 157 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6595 moved from start: 0.8385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 0.087 170079 Z= 0.543 Angle : 1.122 15.044 229468 Z= 0.584 Chirality : 0.059 0.368 24489 Planarity : 0.008 0.163 29430 Dihedral : 9.068 45.784 22570 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 35.75 Ramachandran Plot: Outliers : 0.08 % Allowed : 20.50 % Favored : 79.42 % Rotamer Outliers : 0.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.61 % Twisted Proline : 0.00 % Twisted General : 0.71 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.80 (0.05), residues: 19860 helix: -5.40 (0.03), residues: 670 sheet: -2.14 (0.06), residues: 7530 loop : -3.98 (0.05), residues: 11660 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7226 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 7169 time to evaluate : 14.133 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 57 outliers final: 7 residues processed: 7200 average time/residue: 1.2969 time to fit residues: 16384.4919 Evaluate side-chains 5722 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 5715 time to evaluate : 13.570 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 0 residues processed: 7 average time/residue: 1.0524 time to fit residues: 32.1214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1602 optimal weight: 7.9990 chunk 1091 optimal weight: 6.9990 chunk 27 optimal weight: 10.0000 chunk 1432 optimal weight: 0.9980 chunk 793 optimal weight: 10.0000 chunk 1641 optimal weight: 6.9990 chunk 1329 optimal weight: 10.0000 chunk 2 optimal weight: 10.0000 chunk 982 optimal weight: 5.9990 chunk 1726 optimal weight: 9.9990 chunk 485 optimal weight: 3.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS ** C 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 104 HIS ** D 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 227 ASN G 104 HIS G 185 HIS H 76 GLN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 185 HIS ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 240 ASN ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS ** K 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 185 HIS L 198 GLN ** L 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN N 104 HIS ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 185 HIS ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 210 HIS ** Q 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 198 GLN S 80 GLN ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** S 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 210 HIS X 86 HIS X 104 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 185 HIS ** Y 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 210 HIS ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 208 ASN BA 209 HIS ** BA 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 198 GLN BB 215 HIS ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 208 ASN ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BD 104 HIS ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 80 GLN ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS c 215 HIS ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 227 ASN ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 185 HIS e 209 HIS ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 209 HIS ** f 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 208 ASN ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 80 GLN ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 104 HIS ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 185 HIS o 209 HIS ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 185 HIS ** p 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 149 ASN q 208 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 80 GLN ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 198 GLN u 104 HIS u 210 HIS ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 209 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 179 GLN 3 185 HIS ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 227 ASN ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 210 HIS ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 86 HIS ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS BE 210 HIS BE 216 GLN ** BF 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN ** BJ 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BP 237 HIS ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 209 HIS BU 80 GLN ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 80 GLN ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 185 HIS ** BX 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 209 HIS BY 227 ASN BZ 80 GLN BZ 86 HIS ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 149 ASN Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 215 HIS ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 209 HIS ** Bd 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 208 ASN BL 209 HIS ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 209 HIS ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 185 HIS ** BO 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 208 ASN ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 185 HIS Be 209 HIS Bf 149 ASN ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 149 ASN ** Bg 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS ** Bi 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bn 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 209 HIS ** Bo 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bp 185 HIS Bp 215 HIS Bq 185 HIS ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 210 HIS Bx 198 GLN ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 185 HIS ** By 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3 185 HIS B3 208 ASN ** B1 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 86 HIS ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 215 HIS ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 227 ASN ** BV 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS ** Bk 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BW 210 HIS ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 240 ASN Total number of N/Q/H flips: 100 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6569 moved from start: 0.8942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.139 170079 Z= 0.427 Angle : 1.011 15.941 229468 Z= 0.524 Chirality : 0.056 0.356 24489 Planarity : 0.007 0.107 29430 Dihedral : 8.742 44.182 22570 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 32.56 Ramachandran Plot: Outliers : 0.05 % Allowed : 19.76 % Favored : 80.19 % Rotamer Outliers : 0.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.66 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.68 (0.05), residues: 19860 helix: -5.40 (0.03), residues: 670 sheet: -1.95 (0.06), residues: 6970 loop : -3.91 (0.05), residues: 12220 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7153 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 7133 time to evaluate : 13.293 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 20 outliers final: 3 residues processed: 7147 average time/residue: 1.3125 time to fit residues: 16285.6158 Evaluate side-chains 5737 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 5734 time to evaluate : 13.617 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 1.1086 time to fit residues: 24.0417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 647 optimal weight: 2.9990 chunk 1732 optimal weight: 6.9990 chunk 380 optimal weight: 6.9990 chunk 1129 optimal weight: 2.9990 chunk 474 optimal weight: 1.9990 chunk 1925 optimal weight: 1.9990 chunk 1598 optimal weight: 8.9990 chunk 891 optimal weight: 0.0170 chunk 160 optimal weight: 3.9990 chunk 636 optimal weight: 0.9990 chunk 1010 optimal weight: 4.9990 overall best weight: 1.6026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 209 HIS A 215 HIS ** A 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 240 ASN ** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS C 210 HIS ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 215 HIS F 86 HIS ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 HIS H 76 GLN ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 208 ASN ** J 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS ** K 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 76 GLN ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 104 HIS ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 224 HIS ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 149 ASN ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 198 GLN S 130 GLN ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 209 HIS ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 86 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 208 ASN Y 209 HIS Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 208 ASN BB 209 HIS BB 215 HIS ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 209 HIS ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** e 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 208 ASN ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 185 HIS ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 209 HIS ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 210 HIS ** p 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 208 ASN q 214 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 227 ASN s 86 HIS ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 80 GLN ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS t 198 GLN ** u 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 86 HIS u 104 HIS u 209 HIS ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 215 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 227 ASN ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 185 HIS ** 3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 224 HIS ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 215 HIS w 227 ASN ** l 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 210 HIS ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 86 HIS ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS ** BF 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 209 HIS ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN BJ 185 HIS BP 80 GLN ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 185 HIS BP 198 GLN ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 185 HIS ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 86 HIS ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 86 HIS ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 210 HIS Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 209 HIS ** Bc 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 185 HIS ** Bd 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 227 ASN ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 208 ASN BL 209 HIS ** BL 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BN 80 GLN ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 185 HIS BN 209 HIS ** BN 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BO 208 ASN ** BO 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bf 198 GLN Bf 227 ASN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS Bi 86 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bj 215 HIS Bj 216 GLN ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 104 HIS Bn 208 ASN Bn 209 HIS ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 227 ASN Bp 76 GLN ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 185 HIS ** Bq 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 149 ASN Bu 185 HIS Bx 80 GLN ** Bx 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 198 GLN ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 237 HIS ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 209 HIS By 210 HIS ** By 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 210 HIS ** Bz 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B3 185 HIS B3 198 GLN ** B3 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1 215 HIS ** B1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 215 HIS ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 215 HIS ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 227 ASN ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS ** Bv 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 80 GLN ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BR 208 ASN ** BR 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BW 185 HIS ** BW 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 240 ASN Total number of N/Q/H flips: 109 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6430 moved from start: 0.9033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.147 170079 Z= 0.248 Angle : 0.904 17.280 229468 Z= 0.464 Chirality : 0.054 0.461 24489 Planarity : 0.006 0.103 29430 Dihedral : 8.180 43.067 22570 Min Nonbonded Distance : 2.039 Molprobity Statistics. All-atom Clashscore : 26.02 Ramachandran Plot: Outliers : 0.05 % Allowed : 18.44 % Favored : 81.51 % Rotamer Outliers : 0.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.50 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.34 (0.05), residues: 19860 helix: -5.46 (0.07), residues: 130 sheet: -1.86 (0.06), residues: 7070 loop : -3.71 (0.05), residues: 12660 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7412 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 7394 time to evaluate : 13.382 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 18 outliers final: 5 residues processed: 7403 average time/residue: 1.2686 time to fit residues: 16357.4419 Evaluate side-chains 5996 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 5991 time to evaluate : 13.588 Switching outliers to nearest non-outliers outliers start: 5 outliers final: 0 residues processed: 5 average time/residue: 1.0989 time to fit residues: 28.1727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1856 optimal weight: 7.9990 chunk 217 optimal weight: 20.0000 chunk 1097 optimal weight: 10.0000 chunk 1406 optimal weight: 6.9990 chunk 1089 optimal weight: 0.8980 chunk 1620 optimal weight: 10.0000 chunk 1075 optimal weight: 2.9990 chunk 1918 optimal weight: 1.9990 chunk 1200 optimal weight: 4.9990 chunk 1169 optimal weight: 0.0070 chunk 885 optimal weight: 10.0000 overall best weight: 2.1804 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 185 HIS ** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS ** C 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 209 HIS ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 209 HIS H 215 HIS H 223 ASN ** H 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 208 ASN I 209 HIS ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** J 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 198 GLN ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN ** M 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** S 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 208 ASN W 209 HIS W 210 HIS X 86 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS BA 237 HIS ** BB 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 240 ASN ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BD 215 HIS a 76 GLN ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 209 HIS ** f 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 208 ASN ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 80 GLN ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** o 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 210 HIS ** p 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 185 HIS q 208 ASN ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 215 HIS ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 86 HIS ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS t 198 GLN ** t 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 185 HIS ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 209 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 209 HIS ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 215 HIS ** w 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 209 HIS ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 210 HIS ** v 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 240 ASN BE 86 HIS ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS BF 86 HIS BF 130 GLN ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN BP 80 GLN ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 198 GLN ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 185 HIS ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 209 HIS ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BY 149 ASN ** BY 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 209 HIS ** BY 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 86 HIS ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 208 ASN Bd 209 HIS ** Bd 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 208 ASN BL 209 HIS ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BM 185 HIS ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 209 HIS ** BO 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 185 HIS ** BO 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 209 HIS ** Be 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 208 ASN ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS Bi 86 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 104 HIS ** Bn 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 208 ASN ** Bo 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 209 HIS ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 149 ASN Bq 198 GLN Bq 209 HIS ** Bq 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 209 HIS ** Bx 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bx 198 GLN ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 210 HIS B3 185 HIS B3 224 HIS ** B1 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 227 ASN ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 80 GLN ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 209 HIS ** BV 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS Bk 215 HIS ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 208 ASN ** Bv 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 80 GLN ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BW 210 HIS ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 90 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6436 moved from start: 0.9296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.282 170079 Z= 0.274 Angle : 0.921 16.903 229468 Z= 0.471 Chirality : 0.055 0.444 24489 Planarity : 0.006 0.129 29430 Dihedral : 8.048 41.206 22570 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 26.67 Ramachandran Plot: Outliers : 0.05 % Allowed : 18.93 % Favored : 81.02 % Rotamer Outliers : 0.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.43 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.26 (0.06), residues: 19860 helix: -5.45 (0.07), residues: 130 sheet: -1.82 (0.06), residues: 7050 loop : -3.63 (0.05), residues: 12680 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7273 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 7257 time to evaluate : 13.387 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 16 outliers final: 4 residues processed: 7262 average time/residue: 1.2681 time to fit residues: 16051.3282 Evaluate side-chains 5926 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 5922 time to evaluate : 13.509 Switching outliers to nearest non-outliers outliers start: 4 outliers final: 0 residues processed: 4 average time/residue: 1.1035 time to fit residues: 26.0352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1186 optimal weight: 8.9990 chunk 765 optimal weight: 0.9990 chunk 1145 optimal weight: 10.0000 chunk 577 optimal weight: 9.9990 chunk 376 optimal weight: 10.0000 chunk 371 optimal weight: 4.9990 chunk 1219 optimal weight: 9.9990 chunk 1306 optimal weight: 4.9990 chunk 948 optimal weight: 9.9990 chunk 178 optimal weight: 10.0000 chunk 1507 optimal weight: 0.8980 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 209 HIS ** A 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 80 GLN ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 215 HIS ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 209 HIS ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 185 HIS ** H 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** J 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 76 GLN ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN ** M 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 149 ASN ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 185 HIS ** O 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 216 GLN ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 209 HIS Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 210 HIS ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS BA 237 HIS ** BB 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS ** c 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 210 HIS ** f 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 208 ASN ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 86 HIS ** m 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 209 HIS ** o 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** o 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 208 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS t 198 GLN ** t 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 227 ASN u 185 HIS u 209 HIS ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 185 HIS y 209 HIS ** y 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 227 ASN ** z 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 208 ASN l 210 HIS ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 237 HIS v 240 ASN ** BE 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS BE 210 HIS ** BE 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS ** BF 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BU 80 GLN ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BX 237 HIS ** BY 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 208 ASN ** BZ 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 86 HIS ** Ba 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 185 HIS Bc 208 ASN Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 227 ASN ** BL 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 209 HIS ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BO 149 ASN ** BO 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 209 HIS ** Be 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bf 210 HIS ** Bg 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 208 ASN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS Bi 86 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 104 HIS ** Bn 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 208 ASN Bn 209 HIS ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 209 HIS ** Bo 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 185 HIS ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 76 GLN ** Bt 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 210 HIS ** Bx 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 185 HIS By 209 HIS ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 209 HIS Bz 210 HIS B3 185 HIS ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BH 149 ASN ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BQ 149 ASN ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 80 GLN ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS ** Bk 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 80 GLN ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 80 GLN ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 240 ASN Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6454 moved from start: 0.9426 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 1.010 170079 Z= 0.470 Angle : 1.039 106.098 229468 Z= 0.524 Chirality : 0.057 0.499 24489 Planarity : 0.008 0.171 29430 Dihedral : 8.075 48.746 22570 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 31.56 Ramachandran Plot: Outliers : 0.06 % Allowed : 19.22 % Favored : 80.72 % Rotamer Outliers : 0.09 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.40 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.27 (0.05), residues: 19860 helix: -5.46 (0.07), residues: 130 sheet: -1.84 (0.06), residues: 7080 loop : -3.63 (0.05), residues: 12650 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6987 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 6970 time to evaluate : 13.318 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 17 outliers final: 2 residues processed: 6979 average time/residue: 1.2653 time to fit residues: 15382.8036 Evaluate side-chains 5797 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 5795 time to evaluate : 13.503 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 1.1015 time to fit residues: 21.9432 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1744 optimal weight: 1.9990 chunk 1837 optimal weight: 0.9980 chunk 1676 optimal weight: 0.7980 chunk 1787 optimal weight: 20.0000 chunk 1836 optimal weight: 2.9990 chunk 1075 optimal weight: 7.9990 chunk 778 optimal weight: 7.9990 chunk 1403 optimal weight: 0.6980 chunk 548 optimal weight: 1.9990 chunk 1615 optimal weight: 9.9990 chunk 1690 optimal weight: 5.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 209 HIS A 215 HIS A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS ** C 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 185 HIS ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS ** F 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 237 HIS ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 185 HIS ** H 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 198 GLN ** J 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN M 224 HIS ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 76 GLN ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 210 HIS ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 208 ASN S 86 HIS ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 224 HIS ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 227 ASN ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 215 HIS ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS BA 237 HIS ** BB 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 210 HIS ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 86 HIS ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 185 HIS ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS ** c 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 209 HIS ** f 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 208 ASN ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 208 ASN ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 80 GLN m 86 HIS m 130 GLN ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 80 GLN ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** o 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 208 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 215 HIS ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS t 198 GLN u 185 HIS ** x 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 185 HIS y 209 HIS y 215 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 237 HIS z 76 GLN ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 209 HIS ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 210 HIS ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 149 ASN ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 215 HIS w 237 HIS l 80 GLN ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 208 ASN l 209 HIS l 210 HIS ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 210 HIS ** v 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS ** BE 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 104 HIS ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS ** BF 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 134 ASN ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN BJ 237 HIS ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 185 HIS ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 209 HIS ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 80 GLN ** BX 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 185 HIS ** BX 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BX 237 HIS ** BY 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 209 HIS ** BY 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 208 ASN ** BZ 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bb 215 HIS ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 185 HIS Bc 208 ASN Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 208 ASN Bd 209 HIS ** Bd 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 185 HIS ** BL 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 209 HIS ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 224 HIS ** BO 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BO 224 HIS ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 209 HIS ** Be 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bf 198 GLN Bg 86 HIS Bg 208 ASN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS Bi 86 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 104 HIS Bn 208 ASN ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 209 HIS ** Bo 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bp 237 HIS Bq 80 GLN ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bs 227 ASN ** Bt 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 86 HIS ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 209 HIS ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 185 HIS By 215 HIS ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 210 HIS B3 185 HIS ** B1 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 104 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 80 GLN ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 185 HIS BV 209 HIS BV 216 GLN ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS Bk 215 HIS ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 208 ASN Bv 210 HIS ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BI 80 GLN ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 209 HIS BR 210 HIS ** BR 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BW 240 ASN Bl 80 GLN ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bl 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 240 ASN Total number of N/Q/H flips: 113 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6389 moved from start: 0.9471 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 1.106 170079 Z= 0.331 Angle : 0.971 106.094 229468 Z= 0.485 Chirality : 0.055 0.386 24489 Planarity : 0.006 0.134 29430 Dihedral : 8.007 43.988 22570 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 26.16 Ramachandran Plot: Outliers : 0.05 % Allowed : 18.40 % Favored : 81.55 % Rotamer Outliers : 0.13 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.45 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.19 (0.06), residues: 19860 helix: -5.48 (0.09), residues: 70 sheet: -1.82 (0.06), residues: 7300 loop : -3.59 (0.05), residues: 12490 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 7236 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 7212 time to evaluate : 13.436 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 24 outliers final: 6 residues processed: 7222 average time/residue: 1.2452 time to fit residues: 15683.8328 Evaluate side-chains 5976 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 5970 time to evaluate : 13.523 Switching outliers to nearest non-outliers outliers start: 6 outliers final: 0 residues processed: 6 average time/residue: 1.0648 time to fit residues: 29.5716 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 1781 optimal weight: 8.9990 chunk 1173 optimal weight: 7.9990 chunk 1890 optimal weight: 6.9990 chunk 1153 optimal weight: 5.9990 chunk 896 optimal weight: 0.7980 chunk 1313 optimal weight: 6.9990 chunk 1982 optimal weight: 0.9980 chunk 1824 optimal weight: 5.9990 chunk 1578 optimal weight: 3.9990 chunk 163 optimal weight: 9.9990 chunk 1219 optimal weight: 0.0770 overall best weight: 2.3742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 209 HIS A 215 HIS ** A 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 209 HIS ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS ** C 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 HIS ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 209 HIS ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 185 HIS ** H 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 227 ASN L 76 GLN ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN ** M 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 237 HIS ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 240 ASN ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 215 HIS ** V 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 240 ASN ** X 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 86 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 209 HIS Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS BA 237 HIS ** BB 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS c 215 HIS ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** e 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 209 HIS ** f 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 237 HIS ** g 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 215 HIS ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 210 HIS ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 209 HIS ** o 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** o 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 185 HIS q 208 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 215 HIS ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS t 198 GLN ** t 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 209 HIS ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 198 GLN ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 185 HIS y 209 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 237 HIS ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** z 215 HIS ** 3 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 208 ASN ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 215 HIS ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 210 HIS ** v 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 240 ASN ** BE 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS ** BE 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 104 HIS ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS ** BF 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 224 HIS ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 185 HIS ** BJ 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN ** BJ 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 185 HIS BP 237 HIS ** BS 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BS 185 HIS ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 185 HIS ** BT 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BZ 208 ASN ** BZ 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ba 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 185 HIS Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BK 227 ASN ** BL 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 209 HIS ** BM 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 185 HIS ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 209 HIS ** Be 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 208 ASN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS Bi 86 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 104 HIS Bn 209 HIS ** Bo 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 185 HIS Bo 209 HIS Bo 215 HIS ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bp 185 HIS ** Bp 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bq 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bq 185 HIS ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 86 HIS ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 209 HIS By 215 HIS ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 209 HIS Bz 210 HIS ** B3 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 208 ASN ** B2 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 215 HIS BH 149 ASN ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 80 GLN BV 149 ASN ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 185 HIS ** BV 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BV 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BV 216 GLN ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS Bk 215 HIS ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 208 ASN ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BR 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 80 GLN ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 185 HIS ** Bl 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 240 ASN Total number of N/Q/H flips: 94 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6391 moved from start: 0.9530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.008 1.176 170079 Z= 0.554 Angle : 1.072 106.095 229468 Z= 0.533 Chirality : 0.058 0.808 24489 Planarity : 0.007 0.234 29430 Dihedral : 8.020 46.385 22570 Min Nonbonded Distance : 1.745 Molprobity Statistics. All-atom Clashscore : 31.29 Ramachandran Plot: Outliers : 0.06 % Allowed : 18.63 % Favored : 81.31 % Rotamer Outliers : 0.08 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.43 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.18 (0.06), residues: 19860 helix: -5.48 (0.09), residues: 70 sheet: -1.80 (0.06), residues: 7120 loop : -3.58 (0.05), residues: 12670 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 39720 Ramachandran restraints generated. 19860 Oldfield, 0 Emsley, 19860 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6998 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 6983 time to evaluate : 13.972 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 15 outliers final: 2 residues processed: 6989 average time/residue: 1.3093 time to fit residues: 16010.2305 Evaluate side-chains 5873 residues out of total 17980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 5871 time to evaluate : 13.465 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 1.1266 time to fit residues: 22.2896 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1990 random chunks: chunk 968 optimal weight: 0.0370 chunk 1253 optimal weight: 9.9990 chunk 1681 optimal weight: 5.9990 chunk 483 optimal weight: 0.5980 chunk 1455 optimal weight: 1.9990 chunk 233 optimal weight: 1.9990 chunk 438 optimal weight: 0.0000 chunk 1581 optimal weight: 0.0670 chunk 661 optimal weight: 0.7980 chunk 1623 optimal weight: 3.9990 chunk 200 optimal weight: 0.5980 overall best weight: 0.2600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 185 HIS A 209 HIS A 237 HIS ** B 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 HIS ** C 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 80 GLN ** E 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 208 ASN ** E 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 185 HIS ** H 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 215 HIS ** H 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 76 GLN ** J 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 227 ASN ** L 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 208 ASN ** N 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 224 HIS ** O 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS ** S 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 209 HIS ** U 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 215 HIS ** W 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 208 ASN ** W 209 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 86 HIS ** X 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 185 HIS ** X 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 86 HIS ** Z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 209 HIS BA 237 HIS ** BB 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BD 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 86 HIS ** c 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 209 HIS c 215 HIS ** d 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 209 HIS ** e 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 216 GLN ** f 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 208 ASN ** g 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 86 HIS ** m 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 209 HIS ** o 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 208 ASN ** r 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** r 215 HIS ** s 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** t 185 HIS t 198 GLN ** x 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 185 HIS y 209 HIS y 215 HIS ** y 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** y 237 HIS ** z 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 209 HIS ** 1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 208 ASN ** 2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 215 HIS ** l 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 208 ASN l 209 HIS l 210 HIS ** v 135 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BE 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BE 185 HIS ** BE 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 104 HIS ** BF 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BF 185 HIS ** BG 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 209 HIS BJ 76 GLN ** BJ 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BJ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 179 GLN ** BJ 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 237 HIS ** BS 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BT 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 185 HIS BT 209 HIS ** BU 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 216 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BX 185 HIS ** BX 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BX 237 HIS ** BY 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BY 209 HIS ** BY 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 86 HIS ** Ba 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 208 ASN ** Bb 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bc 208 ASN Bc 209 HIS ** Bd 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 209 HIS ** Bd 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BK 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BK 208 ASN BK 209 HIS BK 227 ASN ** BL 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BL 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 209 HIS BM 76 GLN ** BM 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BO 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Be 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 185 HIS ** Be 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Be 209 HIS ** Be 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bf 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 208 ASN ** Bh 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bh 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bh 215 HIS Bi 86 HIS ** Bi 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bi 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bj 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bm 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bm 185 HIS ** Bm 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bn 104 HIS Bn 208 ASN ** Bo 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bo 185 HIS Bo 209 HIS ** Bo 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bo 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bp 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bp 237 HIS Bq 185 HIS ** Br 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Br 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bs 185 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bt 185 HIS ** Bt 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bt 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bu 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bu 209 HIS ** Bu 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bx 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** By 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** By 185 HIS By 209 HIS By 215 HIS ** By 237 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bz 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bz 210 HIS ** B1 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 86 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B2 208 ASN ** B2 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B2 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bw 208 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bw 215 HIS ** BH 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 237 HIS ** BQ 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BQ 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BV 80 GLN ** BV 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 216 GLN ** Bk 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bk 185 HIS Bk 215 HIS ** Bv 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bv 208 ASN ** Bv 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bv 215 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BI 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BI 185 HIS ** BR 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 240 ASN ** BW 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BW 240 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bl 80 GLN ** Bl 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 94 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4143 r_free = 0.4143 target = 0.154490 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3891 r_free = 0.3891 target = 0.136871 restraints weight = 440544.365| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.139844 restraints weight = 261734.819| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3962 r_free = 0.3962 target = 0.141857 restraints weight = 178033.520| |-----------------------------------------------------------------------------| r_work (final): 0.3960 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7083 moved from start: 0.9553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 1.125 170079 Z= 0.388 Angle : 1.034 106.094 229468 Z= 0.514 Chirality : 0.059 1.117 24489 Planarity : 0.007 0.170 29430 Dihedral : 8.065 46.967 22570 Min Nonbonded Distance : 1.997 Molprobity Statistics. All-atom Clashscore : 27.79 Ramachandran Plot: Outliers : 0.06 % Allowed : 18.37 % Favored : 81.58 % Rotamer Outliers : 0.11 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.12 % Cis-general : 0.62 % Twisted Proline : 0.00 % Twisted General : 0.49 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.18 (0.06), residues: 19860 helix: -4.98 (0.24), residues: 130 sheet: -1.77 (0.06), residues: 7240 loop : -3.60 (0.05), residues: 12490 =============================================================================== Job complete usr+sys time: 181065.54 seconds wall clock time: 3075 minutes 17.48 seconds (184517.48 seconds total)