Starting phenix.real_space_refine on Thu Mar 14 15:20:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7boj_30130/03_2024/7boj_30130.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7boj_30130/03_2024/7boj_30130.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7boj_30130/03_2024/7boj_30130.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7boj_30130/03_2024/7boj_30130.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7boj_30130/03_2024/7boj_30130.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7boj_30130/03_2024/7boj_30130.pdb" } resolution = 2.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.011 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 240 5.16 5 C 76260 2.51 5 N 21000 2.21 5 O 24000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 70": "NH1" <-> "NH2" Residue "A ARG 77": "NH1" <-> "NH2" Residue "A ARG 94": "NH1" <-> "NH2" Residue "A GLU 129": "OE1" <-> "OE2" Residue "A ARG 161": "NH1" <-> "NH2" Residue "A ARG 192": "NH1" <-> "NH2" Residue "B ARG 70": "NH1" <-> "NH2" Residue "B ARG 77": "NH1" <-> "NH2" Residue "B ARG 94": "NH1" <-> "NH2" Residue "B GLU 129": "OE1" <-> "OE2" Residue "B ARG 161": "NH1" <-> "NH2" Residue "B ARG 192": "NH1" <-> "NH2" Residue "C ARG 70": "NH1" <-> "NH2" Residue "C ARG 77": "NH1" <-> "NH2" Residue "C ARG 94": "NH1" <-> "NH2" Residue "C GLU 129": "OE1" <-> "OE2" Residue "C ARG 161": "NH1" <-> "NH2" Residue "C ARG 192": "NH1" <-> "NH2" Residue "D ARG 70": "NH1" <-> "NH2" Residue "D ARG 77": "NH1" <-> "NH2" Residue "D ARG 94": "NH1" <-> "NH2" Residue "D GLU 129": "OE1" <-> "OE2" Residue "D ARG 161": "NH1" <-> "NH2" Residue "D ARG 192": "NH1" <-> "NH2" Residue "E ARG 70": "NH1" <-> "NH2" Residue "E ARG 77": "NH1" <-> "NH2" Residue "E ARG 94": "NH1" <-> "NH2" Residue "E GLU 129": "OE1" <-> "OE2" Residue "E ARG 161": "NH1" <-> "NH2" Residue "E ARG 192": "NH1" <-> "NH2" Residue "F ARG 70": "NH1" <-> "NH2" Residue "F ARG 77": "NH1" <-> "NH2" Residue "F ARG 94": "NH1" <-> "NH2" Residue "F GLU 129": "OE1" <-> "OE2" Residue "F ARG 161": "NH1" <-> "NH2" Residue "F ARG 192": "NH1" <-> "NH2" Residue "G ARG 70": "NH1" <-> "NH2" Residue "G ARG 77": "NH1" <-> "NH2" Residue "G ARG 94": "NH1" <-> "NH2" Residue "G GLU 129": "OE1" <-> "OE2" Residue "G ARG 161": "NH1" <-> "NH2" Residue "G ARG 192": "NH1" <-> "NH2" Residue "H ARG 70": "NH1" <-> "NH2" Residue "H ARG 77": "NH1" <-> "NH2" Residue "H ARG 94": "NH1" <-> "NH2" Residue "H GLU 129": "OE1" <-> "OE2" Residue "H ARG 161": "NH1" <-> "NH2" Residue "H ARG 192": "NH1" <-> "NH2" Residue "I ARG 70": "NH1" <-> "NH2" Residue "I ARG 77": "NH1" <-> "NH2" Residue "I ARG 94": "NH1" <-> "NH2" Residue "I GLU 129": "OE1" <-> "OE2" Residue "I ARG 161": "NH1" <-> "NH2" Residue "I ARG 192": "NH1" <-> "NH2" Residue "J ARG 70": "NH1" <-> "NH2" Residue "J ARG 77": "NH1" <-> "NH2" Residue "J ARG 94": "NH1" <-> "NH2" Residue "J GLU 129": "OE1" <-> "OE2" Residue "J ARG 161": "NH1" <-> "NH2" Residue "J ARG 192": "NH1" <-> "NH2" Residue "K ARG 70": "NH1" <-> "NH2" Residue "K ARG 77": "NH1" <-> "NH2" Residue "K ARG 94": "NH1" <-> "NH2" Residue "K GLU 129": "OE1" <-> "OE2" Residue "K ARG 161": "NH1" <-> "NH2" Residue "K ARG 192": "NH1" <-> "NH2" Residue "L ARG 70": "NH1" <-> "NH2" Residue "L ARG 77": "NH1" <-> "NH2" Residue "L ARG 94": "NH1" <-> "NH2" Residue "L GLU 129": "OE1" <-> "OE2" Residue "L ARG 161": "NH1" <-> "NH2" Residue "L ARG 192": "NH1" <-> "NH2" Residue "M ARG 70": "NH1" <-> "NH2" Residue "M ARG 77": "NH1" <-> "NH2" Residue "M ARG 94": "NH1" <-> "NH2" Residue "M GLU 129": "OE1" <-> "OE2" Residue "M ARG 161": "NH1" <-> "NH2" Residue "M ARG 192": "NH1" <-> "NH2" Residue "N ARG 70": "NH1" <-> "NH2" Residue "N ARG 77": "NH1" <-> "NH2" Residue "N ARG 94": "NH1" <-> "NH2" Residue "N GLU 129": "OE1" <-> "OE2" Residue "N ARG 161": "NH1" <-> "NH2" Residue "N ARG 192": "NH1" <-> "NH2" Residue "O ARG 70": "NH1" <-> "NH2" Residue "O ARG 77": "NH1" <-> "NH2" Residue "O ARG 94": "NH1" <-> "NH2" Residue "O GLU 129": "OE1" <-> "OE2" Residue "O ARG 161": "NH1" <-> "NH2" Residue "O ARG 192": "NH1" <-> "NH2" Residue "P ARG 70": "NH1" <-> "NH2" Residue "P ARG 77": "NH1" <-> "NH2" Residue "P ARG 94": "NH1" <-> "NH2" Residue "P GLU 129": "OE1" <-> "OE2" Residue "P ARG 161": "NH1" <-> "NH2" Residue "P ARG 192": "NH1" <-> "NH2" Residue "Q ARG 70": "NH1" <-> "NH2" Residue "Q ARG 77": "NH1" <-> "NH2" Residue "Q ARG 94": "NH1" <-> "NH2" Residue "Q GLU 129": "OE1" <-> "OE2" Residue "Q ARG 161": "NH1" <-> "NH2" Residue "Q ARG 192": "NH1" <-> "NH2" Residue "R ARG 70": "NH1" <-> "NH2" Residue "R ARG 77": "NH1" <-> "NH2" Residue "R ARG 94": "NH1" <-> "NH2" Residue "R GLU 129": "OE1" <-> "OE2" Residue "R ARG 161": "NH1" <-> "NH2" Residue "R ARG 192": "NH1" <-> "NH2" Residue "S ARG 70": "NH1" <-> "NH2" Residue "S ARG 77": "NH1" <-> "NH2" Residue "S ARG 94": "NH1" <-> "NH2" Residue "S GLU 129": "OE1" <-> "OE2" Residue "S ARG 161": "NH1" <-> "NH2" Residue "S ARG 192": "NH1" <-> "NH2" Residue "T ARG 70": "NH1" <-> "NH2" Residue "T ARG 77": "NH1" <-> "NH2" Residue "T ARG 94": "NH1" <-> "NH2" Residue "T GLU 129": "OE1" <-> "OE2" Residue "T ARG 161": "NH1" <-> "NH2" Residue "T ARG 192": "NH1" <-> "NH2" Residue "U ARG 70": "NH1" <-> "NH2" Residue "U ARG 77": "NH1" <-> "NH2" Residue "U ARG 94": "NH1" <-> "NH2" Residue "U GLU 129": "OE1" <-> "OE2" Residue "U ARG 161": "NH1" <-> "NH2" Residue "U ARG 192": "NH1" <-> "NH2" Residue "V ARG 70": "NH1" <-> "NH2" Residue "V ARG 77": "NH1" <-> "NH2" Residue "V ARG 94": "NH1" <-> "NH2" Residue "V GLU 129": "OE1" <-> "OE2" Residue "V ARG 161": "NH1" <-> "NH2" Residue "V ARG 192": "NH1" <-> "NH2" Residue "W ARG 70": "NH1" <-> "NH2" Residue "W ARG 77": "NH1" <-> "NH2" Residue "W ARG 94": "NH1" <-> "NH2" Residue "W GLU 129": "OE1" <-> "OE2" Residue "W ARG 161": "NH1" <-> "NH2" Residue "W ARG 192": "NH1" <-> "NH2" Residue "X ARG 70": "NH1" <-> "NH2" Residue "X ARG 77": "NH1" <-> "NH2" Residue "X ARG 94": "NH1" <-> "NH2" Residue "X GLU 129": "OE1" <-> "OE2" Residue "X ARG 161": "NH1" <-> "NH2" Residue "X ARG 192": "NH1" <-> "NH2" Residue "Y ARG 70": "NH1" <-> "NH2" Residue "Y ARG 77": "NH1" <-> "NH2" Residue "Y ARG 94": "NH1" <-> "NH2" Residue "Y GLU 129": "OE1" <-> "OE2" Residue "Y ARG 161": "NH1" <-> "NH2" Residue "Y ARG 192": "NH1" <-> "NH2" Residue "Z ARG 70": "NH1" <-> "NH2" Residue "Z ARG 77": "NH1" <-> "NH2" Residue "Z ARG 94": "NH1" <-> "NH2" Residue "Z GLU 129": "OE1" <-> "OE2" Residue "Z ARG 161": "NH1" <-> "NH2" Residue "Z ARG 192": "NH1" <-> "NH2" Residue "0 ARG 70": "NH1" <-> "NH2" Residue "0 ARG 77": "NH1" <-> "NH2" Residue "0 ARG 94": "NH1" <-> "NH2" Residue "0 GLU 129": "OE1" <-> "OE2" Residue "0 ARG 161": "NH1" <-> "NH2" Residue "0 ARG 192": "NH1" <-> "NH2" Residue "1 ARG 70": "NH1" <-> "NH2" Residue "1 ARG 77": "NH1" <-> "NH2" Residue "1 ARG 94": "NH1" <-> "NH2" Residue "1 GLU 129": "OE1" <-> "OE2" Residue "1 ARG 161": "NH1" <-> "NH2" Residue "1 ARG 192": "NH1" <-> "NH2" Residue "2 ARG 70": "NH1" <-> "NH2" Residue "2 ARG 77": "NH1" <-> "NH2" Residue "2 ARG 94": "NH1" <-> "NH2" Residue "2 GLU 129": "OE1" <-> "OE2" Residue "2 ARG 161": "NH1" <-> "NH2" Residue "2 ARG 192": "NH1" <-> "NH2" Residue "3 ARG 70": "NH1" <-> "NH2" Residue "3 ARG 77": "NH1" <-> "NH2" Residue "3 ARG 94": "NH1" <-> "NH2" Residue "3 GLU 129": "OE1" <-> "OE2" Residue "3 ARG 161": "NH1" <-> "NH2" Residue "3 ARG 192": "NH1" <-> "NH2" Residue "4 ARG 70": "NH1" <-> "NH2" Residue "4 ARG 77": "NH1" <-> "NH2" Residue "4 ARG 94": "NH1" <-> "NH2" Residue "4 GLU 129": "OE1" <-> "OE2" Residue "4 ARG 161": "NH1" <-> "NH2" Residue "4 ARG 192": "NH1" <-> "NH2" Residue "5 ARG 70": "NH1" <-> "NH2" Residue "5 ARG 77": "NH1" <-> "NH2" Residue "5 ARG 94": "NH1" <-> "NH2" Residue "5 GLU 129": "OE1" <-> "OE2" Residue "5 ARG 161": "NH1" <-> "NH2" Residue "5 ARG 192": "NH1" <-> "NH2" Residue "6 ARG 70": "NH1" <-> "NH2" Residue "6 ARG 77": "NH1" <-> "NH2" Residue "6 ARG 94": "NH1" <-> "NH2" Residue "6 GLU 129": "OE1" <-> "OE2" Residue "6 ARG 161": "NH1" <-> "NH2" Residue "6 ARG 192": "NH1" <-> "NH2" Residue "7 ARG 70": "NH1" <-> "NH2" Residue "7 ARG 77": "NH1" <-> "NH2" Residue "7 ARG 94": "NH1" <-> "NH2" Residue "7 GLU 129": "OE1" <-> "OE2" Residue "7 ARG 161": "NH1" <-> "NH2" Residue "7 ARG 192": "NH1" <-> "NH2" Residue "8 ARG 70": "NH1" <-> "NH2" Residue "8 ARG 77": "NH1" <-> "NH2" Residue "8 ARG 94": "NH1" <-> "NH2" Residue "8 GLU 129": "OE1" <-> "OE2" Residue "8 ARG 161": "NH1" <-> "NH2" Residue "8 ARG 192": "NH1" <-> "NH2" Residue "9 ARG 70": "NH1" <-> "NH2" Residue "9 ARG 77": "NH1" <-> "NH2" Residue "9 ARG 94": "NH1" <-> "NH2" Residue "9 GLU 129": "OE1" <-> "OE2" Residue "9 ARG 161": "NH1" <-> "NH2" Residue "9 ARG 192": "NH1" <-> "NH2" Residue "a ARG 70": "NH1" <-> "NH2" Residue "a ARG 77": "NH1" <-> "NH2" Residue "a ARG 94": "NH1" <-> "NH2" Residue "a GLU 129": "OE1" <-> "OE2" Residue "a ARG 161": "NH1" <-> "NH2" Residue "a ARG 192": "NH1" <-> "NH2" Residue "b ARG 70": "NH1" <-> "NH2" Residue "b ARG 77": "NH1" <-> "NH2" Residue "b ARG 94": "NH1" <-> "NH2" Residue "b GLU 129": "OE1" <-> "OE2" Residue "b ARG 161": "NH1" <-> "NH2" Residue "b ARG 192": "NH1" <-> "NH2" Residue "c ARG 70": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c ARG 94": "NH1" <-> "NH2" Residue "c GLU 129": "OE1" <-> "OE2" Residue "c ARG 161": "NH1" <-> "NH2" Residue "c ARG 192": "NH1" <-> "NH2" Residue "d ARG 70": "NH1" <-> "NH2" Residue "d ARG 77": "NH1" <-> "NH2" Residue "d ARG 94": "NH1" <-> "NH2" Residue "d GLU 129": "OE1" <-> "OE2" Residue "d ARG 161": "NH1" <-> "NH2" Residue "d ARG 192": "NH1" <-> "NH2" Residue "e ARG 70": "NH1" <-> "NH2" Residue "e ARG 77": "NH1" <-> "NH2" Residue "e ARG 94": "NH1" <-> "NH2" Residue "e GLU 129": "OE1" <-> "OE2" Residue "e ARG 161": "NH1" <-> "NH2" Residue "e ARG 192": "NH1" <-> "NH2" Residue "f ARG 70": "NH1" <-> "NH2" Residue "f ARG 77": "NH1" <-> "NH2" Residue "f ARG 94": "NH1" <-> "NH2" Residue "f GLU 129": "OE1" <-> "OE2" Residue "f ARG 161": "NH1" <-> "NH2" Residue "f ARG 192": "NH1" <-> "NH2" Residue "g ARG 70": "NH1" <-> "NH2" Residue "g ARG 77": "NH1" <-> "NH2" Residue "g ARG 94": "NH1" <-> "NH2" Residue "g GLU 129": "OE1" <-> "OE2" Residue "g ARG 161": "NH1" <-> "NH2" Residue "g ARG 192": "NH1" <-> "NH2" Residue "h ARG 70": "NH1" <-> "NH2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h ARG 94": "NH1" <-> "NH2" Residue "h GLU 129": "OE1" <-> "OE2" Residue "h ARG 161": "NH1" <-> "NH2" Residue "h ARG 192": "NH1" <-> "NH2" Residue "i ARG 70": "NH1" <-> "NH2" Residue "i ARG 77": "NH1" <-> "NH2" Residue "i ARG 94": "NH1" <-> "NH2" Residue "i GLU 129": "OE1" <-> "OE2" Residue "i ARG 161": "NH1" <-> "NH2" Residue "i ARG 192": "NH1" <-> "NH2" Residue "j ARG 70": "NH1" <-> "NH2" Residue "j ARG 77": "NH1" <-> "NH2" Residue "j ARG 94": "NH1" <-> "NH2" Residue "j GLU 129": "OE1" <-> "OE2" Residue "j ARG 161": "NH1" <-> "NH2" Residue "j ARG 192": "NH1" <-> "NH2" Residue "k ARG 70": "NH1" <-> "NH2" Residue "k ARG 77": "NH1" <-> "NH2" Residue "k ARG 94": "NH1" <-> "NH2" Residue "k GLU 129": "OE1" <-> "OE2" Residue "k ARG 161": "NH1" <-> "NH2" Residue "k ARG 192": "NH1" <-> "NH2" Residue "l ARG 70": "NH1" <-> "NH2" Residue "l ARG 77": "NH1" <-> "NH2" Residue "l ARG 94": "NH1" <-> "NH2" Residue "l GLU 129": "OE1" <-> "OE2" Residue "l ARG 161": "NH1" <-> "NH2" Residue "l ARG 192": "NH1" <-> "NH2" Residue "m ARG 70": "NH1" <-> "NH2" Residue "m ARG 77": "NH1" <-> "NH2" Residue "m ARG 94": "NH1" <-> "NH2" Residue "m GLU 129": "OE1" <-> "OE2" Residue "m ARG 161": "NH1" <-> "NH2" Residue "m ARG 192": "NH1" <-> "NH2" Residue "n ARG 70": "NH1" <-> "NH2" Residue "n ARG 77": "NH1" <-> "NH2" Residue "n ARG 94": "NH1" <-> "NH2" Residue "n GLU 129": "OE1" <-> "OE2" Residue "n ARG 161": "NH1" <-> "NH2" Residue "n ARG 192": "NH1" <-> "NH2" Residue "o ARG 70": "NH1" <-> "NH2" Residue "o ARG 77": "NH1" <-> "NH2" Residue "o ARG 94": "NH1" <-> "NH2" Residue "o GLU 129": "OE1" <-> "OE2" Residue "o ARG 161": "NH1" <-> "NH2" Residue "o ARG 192": "NH1" <-> "NH2" Residue "p ARG 70": "NH1" <-> "NH2" Residue "p ARG 77": "NH1" <-> "NH2" Residue "p ARG 94": "NH1" <-> "NH2" Residue "p GLU 129": "OE1" <-> "OE2" Residue "p ARG 161": "NH1" <-> "NH2" Residue "p ARG 192": "NH1" <-> "NH2" Residue "q ARG 70": "NH1" <-> "NH2" Residue "q ARG 77": "NH1" <-> "NH2" Residue "q ARG 94": "NH1" <-> "NH2" Residue "q GLU 129": "OE1" <-> "OE2" Residue "q ARG 161": "NH1" <-> "NH2" Residue "q ARG 192": "NH1" <-> "NH2" Residue "r ARG 70": "NH1" <-> "NH2" Residue "r ARG 77": "NH1" <-> "NH2" Residue "r ARG 94": "NH1" <-> "NH2" Residue "r GLU 129": "OE1" <-> "OE2" Residue "r ARG 161": "NH1" <-> "NH2" Residue "r ARG 192": "NH1" <-> "NH2" Residue "s ARG 70": "NH1" <-> "NH2" Residue "s ARG 77": "NH1" <-> "NH2" Residue "s ARG 94": "NH1" <-> "NH2" Residue "s GLU 129": "OE1" <-> "OE2" Residue "s ARG 161": "NH1" <-> "NH2" Residue "s ARG 192": "NH1" <-> "NH2" Residue "t ARG 70": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t ARG 94": "NH1" <-> "NH2" Residue "t GLU 129": "OE1" <-> "OE2" Residue "t ARG 161": "NH1" <-> "NH2" Residue "t ARG 192": "NH1" <-> "NH2" Residue "u ARG 70": "NH1" <-> "NH2" Residue "u ARG 77": "NH1" <-> "NH2" Residue "u ARG 94": "NH1" <-> "NH2" Residue "u GLU 129": "OE1" <-> "OE2" Residue "u ARG 161": "NH1" <-> "NH2" Residue "u ARG 192": "NH1" <-> "NH2" Residue "v ARG 70": "NH1" <-> "NH2" Residue "v ARG 77": "NH1" <-> "NH2" Residue "v ARG 94": "NH1" <-> "NH2" Residue "v GLU 129": "OE1" <-> "OE2" Residue "v ARG 161": "NH1" <-> "NH2" Residue "v ARG 192": "NH1" <-> "NH2" Residue "w ARG 70": "NH1" <-> "NH2" Residue "w ARG 77": "NH1" <-> "NH2" Residue "w ARG 94": "NH1" <-> "NH2" Residue "w GLU 129": "OE1" <-> "OE2" Residue "w ARG 161": "NH1" <-> "NH2" Residue "w ARG 192": "NH1" <-> "NH2" Residue "x ARG 70": "NH1" <-> "NH2" Residue "x ARG 77": "NH1" <-> "NH2" Residue "x ARG 94": "NH1" <-> "NH2" Residue "x GLU 129": "OE1" <-> "OE2" Residue "x ARG 161": "NH1" <-> "NH2" Residue "x ARG 192": "NH1" <-> "NH2" Time to flip residues: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 121500 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "B" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "C" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "D" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "E" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "F" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "G" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "H" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "I" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "J" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "K" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "L" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "M" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "N" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "O" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "P" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "Q" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "R" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "S" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "T" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "U" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "V" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "W" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "X" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "Y" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "Z" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "0" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "1" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "2" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "3" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "4" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "5" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "6" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "7" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "8" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "9" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "a" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "b" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "c" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "d" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "e" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "f" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "g" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "h" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "i" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "j" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "k" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "l" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "m" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "n" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "o" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "p" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "q" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "r" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "s" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "t" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "u" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "v" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "w" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Chain: "x" Number of atoms: 2025 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2025 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 15, 'TRANS': 249} Time building chain proxies: 42.32, per 1000 atoms: 0.35 Number of scatterers: 121500 At special positions: 0 Unit cell: (240.24, 240.24, 240.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 240 16.00 O 24000 8.00 N 21000 7.00 C 76260 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: 33.19 Conformation dependent library (CDL) restraints added in 16.0 seconds 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29640 Finding SS restraints... Secondary structure from input PDB file: 600 helices and 240 sheets defined 39.2% alpha, 26.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.20 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 Processing helix chain 'A' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL A 92 " --> pdb=" O ASP A 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU A 93 " --> pdb=" O ILE A 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 122 Processing helix chain 'A' and resid 130 through 135 Processing helix chain 'A' and resid 145 through 147 No H-bonds generated for 'chain 'A' and resid 145 through 147' Processing helix chain 'A' and resid 148 through 164 Processing helix chain 'A' and resid 174 through 183 Processing helix chain 'A' and resid 191 through 197 Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 Processing helix chain 'B' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL B 92 " --> pdb=" O ASP B 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU B 93 " --> pdb=" O ILE B 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 122 Processing helix chain 'B' and resid 130 through 135 Processing helix chain 'B' and resid 145 through 147 No H-bonds generated for 'chain 'B' and resid 145 through 147' Processing helix chain 'B' and resid 148 through 164 Processing helix chain 'B' and resid 174 through 183 Processing helix chain 'B' and resid 191 through 197 Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 Processing helix chain 'C' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL C 92 " --> pdb=" O ASP C 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU C 93 " --> pdb=" O ILE C 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 122 Processing helix chain 'C' and resid 130 through 135 Processing helix chain 'C' and resid 145 through 147 No H-bonds generated for 'chain 'C' and resid 145 through 147' Processing helix chain 'C' and resid 148 through 164 Processing helix chain 'C' and resid 174 through 183 Processing helix chain 'C' and resid 191 through 197 Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 Processing helix chain 'D' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL D 92 " --> pdb=" O ASP D 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU D 93 " --> pdb=" O ILE D 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 122 Processing helix chain 'D' and resid 130 through 135 Processing helix chain 'D' and resid 145 through 147 No H-bonds generated for 'chain 'D' and resid 145 through 147' Processing helix chain 'D' and resid 148 through 164 Processing helix chain 'D' and resid 174 through 183 Processing helix chain 'D' and resid 191 through 197 Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 Processing helix chain 'E' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU E 93 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 122 Processing helix chain 'E' and resid 130 through 135 Processing helix chain 'E' and resid 145 through 147 No H-bonds generated for 'chain 'E' and resid 145 through 147' Processing helix chain 'E' and resid 148 through 164 Processing helix chain 'E' and resid 174 through 183 Processing helix chain 'E' and resid 191 through 197 Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 Processing helix chain 'F' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL F 92 " --> pdb=" O ASP F 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU F 93 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 122 Processing helix chain 'F' and resid 130 through 135 Processing helix chain 'F' and resid 145 through 147 No H-bonds generated for 'chain 'F' and resid 145 through 147' Processing helix chain 'F' and resid 148 through 164 Processing helix chain 'F' and resid 174 through 183 Processing helix chain 'F' and resid 191 through 197 Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 Processing helix chain 'G' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL G 92 " --> pdb=" O ASP G 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU G 93 " --> pdb=" O ILE G 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 122 Processing helix chain 'G' and resid 130 through 135 Processing helix chain 'G' and resid 145 through 147 No H-bonds generated for 'chain 'G' and resid 145 through 147' Processing helix chain 'G' and resid 148 through 164 Processing helix chain 'G' and resid 174 through 183 Processing helix chain 'G' and resid 191 through 197 Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 Processing helix chain 'H' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL H 92 " --> pdb=" O ASP H 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU H 93 " --> pdb=" O ILE H 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 122 Processing helix chain 'H' and resid 130 through 135 Processing helix chain 'H' and resid 145 through 147 No H-bonds generated for 'chain 'H' and resid 145 through 147' Processing helix chain 'H' and resid 148 through 164 Processing helix chain 'H' and resid 174 through 183 Processing helix chain 'H' and resid 191 through 197 Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 Processing helix chain 'I' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL I 92 " --> pdb=" O ASP I 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU I 93 " --> pdb=" O ILE I 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 122 Processing helix chain 'I' and resid 130 through 135 Processing helix chain 'I' and resid 145 through 147 No H-bonds generated for 'chain 'I' and resid 145 through 147' Processing helix chain 'I' and resid 148 through 164 Processing helix chain 'I' and resid 174 through 183 Processing helix chain 'I' and resid 191 through 197 Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 Processing helix chain 'J' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL J 92 " --> pdb=" O ASP J 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU J 93 " --> pdb=" O ILE J 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 122 Processing helix chain 'J' and resid 130 through 135 Processing helix chain 'J' and resid 145 through 147 No H-bonds generated for 'chain 'J' and resid 145 through 147' Processing helix chain 'J' and resid 148 through 164 Processing helix chain 'J' and resid 174 through 183 Processing helix chain 'J' and resid 191 through 197 Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 Processing helix chain 'K' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL K 92 " --> pdb=" O ASP K 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU K 93 " --> pdb=" O ILE K 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 122 Processing helix chain 'K' and resid 130 through 135 Processing helix chain 'K' and resid 145 through 147 No H-bonds generated for 'chain 'K' and resid 145 through 147' Processing helix chain 'K' and resid 148 through 164 Processing helix chain 'K' and resid 174 through 183 Processing helix chain 'K' and resid 191 through 197 Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 Processing helix chain 'L' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL L 92 " --> pdb=" O ASP L 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU L 93 " --> pdb=" O ILE L 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 122 Processing helix chain 'L' and resid 130 through 135 Processing helix chain 'L' and resid 145 through 147 No H-bonds generated for 'chain 'L' and resid 145 through 147' Processing helix chain 'L' and resid 148 through 164 Processing helix chain 'L' and resid 174 through 183 Processing helix chain 'L' and resid 191 through 197 Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 Processing helix chain 'M' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL M 92 " --> pdb=" O ASP M 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU M 93 " --> pdb=" O ILE M 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 122 Processing helix chain 'M' and resid 130 through 135 Processing helix chain 'M' and resid 145 through 147 No H-bonds generated for 'chain 'M' and resid 145 through 147' Processing helix chain 'M' and resid 148 through 164 Processing helix chain 'M' and resid 174 through 183 Processing helix chain 'M' and resid 191 through 197 Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 Processing helix chain 'N' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL N 92 " --> pdb=" O ASP N 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU N 93 " --> pdb=" O ILE N 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 122 Processing helix chain 'N' and resid 130 through 135 Processing helix chain 'N' and resid 145 through 147 No H-bonds generated for 'chain 'N' and resid 145 through 147' Processing helix chain 'N' and resid 148 through 164 Processing helix chain 'N' and resid 174 through 183 Processing helix chain 'N' and resid 191 through 197 Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 Processing helix chain 'O' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL O 92 " --> pdb=" O ASP O 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU O 93 " --> pdb=" O ILE O 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 122 Processing helix chain 'O' and resid 130 through 135 Processing helix chain 'O' and resid 145 through 147 No H-bonds generated for 'chain 'O' and resid 145 through 147' Processing helix chain 'O' and resid 148 through 164 Processing helix chain 'O' and resid 174 through 183 Processing helix chain 'O' and resid 191 through 197 Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 Processing helix chain 'P' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL P 92 " --> pdb=" O ASP P 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU P 93 " --> pdb=" O ILE P 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 122 Processing helix chain 'P' and resid 130 through 135 Processing helix chain 'P' and resid 145 through 147 No H-bonds generated for 'chain 'P' and resid 145 through 147' Processing helix chain 'P' and resid 148 through 164 Processing helix chain 'P' and resid 174 through 183 Processing helix chain 'P' and resid 191 through 197 Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 Processing helix chain 'Q' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL Q 92 " --> pdb=" O ASP Q 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU Q 93 " --> pdb=" O ILE Q 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 122 Processing helix chain 'Q' and resid 130 through 135 Processing helix chain 'Q' and resid 145 through 147 No H-bonds generated for 'chain 'Q' and resid 145 through 147' Processing helix chain 'Q' and resid 148 through 164 Processing helix chain 'Q' and resid 174 through 183 Processing helix chain 'Q' and resid 191 through 197 Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 Processing helix chain 'R' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL R 92 " --> pdb=" O ASP R 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU R 93 " --> pdb=" O ILE R 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 122 Processing helix chain 'R' and resid 130 through 135 Processing helix chain 'R' and resid 145 through 147 No H-bonds generated for 'chain 'R' and resid 145 through 147' Processing helix chain 'R' and resid 148 through 164 Processing helix chain 'R' and resid 174 through 183 Processing helix chain 'R' and resid 191 through 197 Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 Processing helix chain 'S' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL S 92 " --> pdb=" O ASP S 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU S 93 " --> pdb=" O ILE S 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 122 Processing helix chain 'S' and resid 130 through 135 Processing helix chain 'S' and resid 145 through 147 No H-bonds generated for 'chain 'S' and resid 145 through 147' Processing helix chain 'S' and resid 148 through 164 Processing helix chain 'S' and resid 174 through 183 Processing helix chain 'S' and resid 191 through 197 Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 Processing helix chain 'T' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL T 92 " --> pdb=" O ASP T 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU T 93 " --> pdb=" O ILE T 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 122 Processing helix chain 'T' and resid 130 through 135 Processing helix chain 'T' and resid 145 through 147 No H-bonds generated for 'chain 'T' and resid 145 through 147' Processing helix chain 'T' and resid 148 through 164 Processing helix chain 'T' and resid 174 through 183 Processing helix chain 'T' and resid 191 through 197 Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 Processing helix chain 'U' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL U 92 " --> pdb=" O ASP U 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU U 93 " --> pdb=" O ILE U 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 122 Processing helix chain 'U' and resid 130 through 135 Processing helix chain 'U' and resid 145 through 147 No H-bonds generated for 'chain 'U' and resid 145 through 147' Processing helix chain 'U' and resid 148 through 164 Processing helix chain 'U' and resid 174 through 183 Processing helix chain 'U' and resid 191 through 197 Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 Processing helix chain 'V' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL V 92 " --> pdb=" O ASP V 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU V 93 " --> pdb=" O ILE V 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 122 Processing helix chain 'V' and resid 130 through 135 Processing helix chain 'V' and resid 145 through 147 No H-bonds generated for 'chain 'V' and resid 145 through 147' Processing helix chain 'V' and resid 148 through 164 Processing helix chain 'V' and resid 174 through 183 Processing helix chain 'V' and resid 191 through 197 Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 Processing helix chain 'W' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL W 92 " --> pdb=" O ASP W 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU W 93 " --> pdb=" O ILE W 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 122 Processing helix chain 'W' and resid 130 through 135 Processing helix chain 'W' and resid 145 through 147 No H-bonds generated for 'chain 'W' and resid 145 through 147' Processing helix chain 'W' and resid 148 through 164 Processing helix chain 'W' and resid 174 through 183 Processing helix chain 'W' and resid 191 through 197 Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 Processing helix chain 'X' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL X 92 " --> pdb=" O ASP X 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU X 93 " --> pdb=" O ILE X 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 122 Processing helix chain 'X' and resid 130 through 135 Processing helix chain 'X' and resid 145 through 147 No H-bonds generated for 'chain 'X' and resid 145 through 147' Processing helix chain 'X' and resid 148 through 164 Processing helix chain 'X' and resid 174 through 183 Processing helix chain 'X' and resid 191 through 197 Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 Processing helix chain 'Y' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL Y 92 " --> pdb=" O ASP Y 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU Y 93 " --> pdb=" O ILE Y 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 122 Processing helix chain 'Y' and resid 130 through 135 Processing helix chain 'Y' and resid 145 through 147 No H-bonds generated for 'chain 'Y' and resid 145 through 147' Processing helix chain 'Y' and resid 148 through 164 Processing helix chain 'Y' and resid 174 through 183 Processing helix chain 'Y' and resid 191 through 197 Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 Processing helix chain 'Z' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL Z 92 " --> pdb=" O ASP Z 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU Z 93 " --> pdb=" O ILE Z 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 122 Processing helix chain 'Z' and resid 130 through 135 Processing helix chain 'Z' and resid 145 through 147 No H-bonds generated for 'chain 'Z' and resid 145 through 147' Processing helix chain 'Z' and resid 148 through 164 Processing helix chain 'Z' and resid 174 through 183 Processing helix chain 'Z' and resid 191 through 197 Processing helix chain '0' and resid 5 through 9 Processing helix chain '0' and resid 12 through 31 Processing helix chain '0' and resid 32 through 36 Processing helix chain '0' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL 0 92 " --> pdb=" O ASP 0 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 0 93 " --> pdb=" O ILE 0 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG 0 94 " --> pdb=" O ASP 0 90 " (cutoff:3.500A) Processing helix chain '0' and resid 101 through 122 Processing helix chain '0' and resid 130 through 135 Processing helix chain '0' and resid 145 through 147 No H-bonds generated for 'chain '0' and resid 145 through 147' Processing helix chain '0' and resid 148 through 164 Processing helix chain '0' and resid 174 through 183 Processing helix chain '0' and resid 191 through 197 Processing helix chain '1' and resid 5 through 9 Processing helix chain '1' and resid 12 through 31 Processing helix chain '1' and resid 32 through 36 Processing helix chain '1' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL 1 92 " --> pdb=" O ASP 1 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 1 93 " --> pdb=" O ILE 1 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG 1 94 " --> pdb=" O ASP 1 90 " (cutoff:3.500A) Processing helix chain '1' and resid 101 through 122 Processing helix chain '1' and resid 130 through 135 Processing helix chain '1' and resid 145 through 147 No H-bonds generated for 'chain '1' and resid 145 through 147' Processing helix chain '1' and resid 148 through 164 Processing helix chain '1' and resid 174 through 183 Processing helix chain '1' and resid 191 through 197 Processing helix chain '2' and resid 5 through 9 Processing helix chain '2' and resid 12 through 31 Processing helix chain '2' and resid 32 through 36 Processing helix chain '2' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL 2 92 " --> pdb=" O ASP 2 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 2 93 " --> pdb=" O ILE 2 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG 2 94 " --> pdb=" O ASP 2 90 " (cutoff:3.500A) Processing helix chain '2' and resid 101 through 122 Processing helix chain '2' and resid 130 through 135 Processing helix chain '2' and resid 145 through 147 No H-bonds generated for 'chain '2' and resid 145 through 147' Processing helix chain '2' and resid 148 through 164 Processing helix chain '2' and resid 174 through 183 Processing helix chain '2' and resid 191 through 197 Processing helix chain '3' and resid 5 through 9 Processing helix chain '3' and resid 12 through 31 Processing helix chain '3' and resid 32 through 36 Processing helix chain '3' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL 3 92 " --> pdb=" O ASP 3 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU 3 93 " --> pdb=" O ILE 3 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG 3 94 " --> pdb=" O ASP 3 90 " (cutoff:3.500A) Processing helix chain '3' and resid 101 through 122 Processing helix chain '3' and resid 130 through 135 Processing helix chain '3' and resid 145 through 147 No H-bonds generated for 'chain '3' and resid 145 through 147' Processing helix chain '3' and resid 148 through 164 Processing helix chain '3' and resid 174 through 183 Processing helix chain '3' and resid 191 through 197 Processing helix chain '4' and resid 5 through 9 Processing helix chain '4' and resid 12 through 31 Processing helix chain '4' and resid 32 through 36 Processing helix chain '4' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL 4 92 " --> pdb=" O ASP 4 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 4 93 " --> pdb=" O ILE 4 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG 4 94 " --> pdb=" O ASP 4 90 " (cutoff:3.500A) Processing helix chain '4' and resid 101 through 122 Processing helix chain '4' and resid 130 through 135 Processing helix chain '4' and resid 145 through 147 No H-bonds generated for 'chain '4' and resid 145 through 147' Processing helix chain '4' and resid 148 through 164 Processing helix chain '4' and resid 174 through 183 Processing helix chain '4' and resid 191 through 197 Processing helix chain '5' and resid 5 through 9 Processing helix chain '5' and resid 12 through 31 Processing helix chain '5' and resid 32 through 36 Processing helix chain '5' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL 5 92 " --> pdb=" O ASP 5 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 5 93 " --> pdb=" O ILE 5 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG 5 94 " --> pdb=" O ASP 5 90 " (cutoff:3.500A) Processing helix chain '5' and resid 101 through 122 Processing helix chain '5' and resid 130 through 135 Processing helix chain '5' and resid 145 through 147 No H-bonds generated for 'chain '5' and resid 145 through 147' Processing helix chain '5' and resid 148 through 164 Processing helix chain '5' and resid 174 through 183 Processing helix chain '5' and resid 191 through 197 Processing helix chain '6' and resid 5 through 9 Processing helix chain '6' and resid 12 through 31 Processing helix chain '6' and resid 32 through 36 Processing helix chain '6' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL 6 92 " --> pdb=" O ASP 6 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 6 93 " --> pdb=" O ILE 6 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG 6 94 " --> pdb=" O ASP 6 90 " (cutoff:3.500A) Processing helix chain '6' and resid 101 through 122 Processing helix chain '6' and resid 130 through 135 Processing helix chain '6' and resid 145 through 147 No H-bonds generated for 'chain '6' and resid 145 through 147' Processing helix chain '6' and resid 148 through 164 Processing helix chain '6' and resid 174 through 183 Processing helix chain '6' and resid 191 through 197 Processing helix chain '7' and resid 5 through 9 Processing helix chain '7' and resid 12 through 31 Processing helix chain '7' and resid 32 through 36 Processing helix chain '7' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL 7 92 " --> pdb=" O ASP 7 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 7 93 " --> pdb=" O ILE 7 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG 7 94 " --> pdb=" O ASP 7 90 " (cutoff:3.500A) Processing helix chain '7' and resid 101 through 122 Processing helix chain '7' and resid 130 through 135 Processing helix chain '7' and resid 145 through 147 No H-bonds generated for 'chain '7' and resid 145 through 147' Processing helix chain '7' and resid 148 through 164 Processing helix chain '7' and resid 174 through 183 Processing helix chain '7' and resid 191 through 197 Processing helix chain '8' and resid 5 through 9 Processing helix chain '8' and resid 12 through 31 Processing helix chain '8' and resid 32 through 36 Processing helix chain '8' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL 8 92 " --> pdb=" O ASP 8 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU 8 93 " --> pdb=" O ILE 8 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG 8 94 " --> pdb=" O ASP 8 90 " (cutoff:3.500A) Processing helix chain '8' and resid 101 through 122 Processing helix chain '8' and resid 130 through 135 Processing helix chain '8' and resid 145 through 147 No H-bonds generated for 'chain '8' and resid 145 through 147' Processing helix chain '8' and resid 148 through 164 Processing helix chain '8' and resid 174 through 183 Processing helix chain '8' and resid 191 through 197 Processing helix chain '9' and resid 5 through 9 Processing helix chain '9' and resid 12 through 31 Processing helix chain '9' and resid 32 through 36 Processing helix chain '9' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL 9 92 " --> pdb=" O ASP 9 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU 9 93 " --> pdb=" O ILE 9 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG 9 94 " --> pdb=" O ASP 9 90 " (cutoff:3.500A) Processing helix chain '9' and resid 101 through 122 Processing helix chain '9' and resid 130 through 135 Processing helix chain '9' and resid 145 through 147 No H-bonds generated for 'chain '9' and resid 145 through 147' Processing helix chain '9' and resid 148 through 164 Processing helix chain '9' and resid 174 through 183 Processing helix chain '9' and resid 191 through 197 Processing helix chain 'a' and resid 5 through 9 Processing helix chain 'a' and resid 12 through 31 Processing helix chain 'a' and resid 32 through 36 Processing helix chain 'a' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL a 92 " --> pdb=" O ASP a 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU a 93 " --> pdb=" O ILE a 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG a 94 " --> pdb=" O ASP a 90 " (cutoff:3.500A) Processing helix chain 'a' and resid 101 through 122 Processing helix chain 'a' and resid 130 through 135 Processing helix chain 'a' and resid 145 through 147 No H-bonds generated for 'chain 'a' and resid 145 through 147' Processing helix chain 'a' and resid 148 through 164 Processing helix chain 'a' and resid 174 through 183 Processing helix chain 'a' and resid 191 through 197 Processing helix chain 'b' and resid 5 through 9 Processing helix chain 'b' and resid 12 through 31 Processing helix chain 'b' and resid 32 through 36 Processing helix chain 'b' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL b 92 " --> pdb=" O ASP b 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU b 93 " --> pdb=" O ILE b 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG b 94 " --> pdb=" O ASP b 90 " (cutoff:3.500A) Processing helix chain 'b' and resid 101 through 122 Processing helix chain 'b' and resid 130 through 135 Processing helix chain 'b' and resid 145 through 147 No H-bonds generated for 'chain 'b' and resid 145 through 147' Processing helix chain 'b' and resid 148 through 164 Processing helix chain 'b' and resid 174 through 183 Processing helix chain 'b' and resid 191 through 197 Processing helix chain 'c' and resid 5 through 9 Processing helix chain 'c' and resid 12 through 31 Processing helix chain 'c' and resid 32 through 36 Processing helix chain 'c' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU c 93 " --> pdb=" O ILE c 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG c 94 " --> pdb=" O ASP c 90 " (cutoff:3.500A) Processing helix chain 'c' and resid 101 through 122 Processing helix chain 'c' and resid 130 through 135 Processing helix chain 'c' and resid 145 through 147 No H-bonds generated for 'chain 'c' and resid 145 through 147' Processing helix chain 'c' and resid 148 through 164 Processing helix chain 'c' and resid 174 through 183 Processing helix chain 'c' and resid 191 through 197 Processing helix chain 'd' and resid 5 through 9 Processing helix chain 'd' and resid 12 through 31 Processing helix chain 'd' and resid 32 through 36 Processing helix chain 'd' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL d 92 " --> pdb=" O ASP d 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU d 93 " --> pdb=" O ILE d 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG d 94 " --> pdb=" O ASP d 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 101 through 122 Processing helix chain 'd' and resid 130 through 135 Processing helix chain 'd' and resid 145 through 147 No H-bonds generated for 'chain 'd' and resid 145 through 147' Processing helix chain 'd' and resid 148 through 164 Processing helix chain 'd' and resid 174 through 183 Processing helix chain 'd' and resid 191 through 197 Processing helix chain 'e' and resid 5 through 9 Processing helix chain 'e' and resid 12 through 31 Processing helix chain 'e' and resid 32 through 36 Processing helix chain 'e' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL e 92 " --> pdb=" O ASP e 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU e 93 " --> pdb=" O ILE e 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG e 94 " --> pdb=" O ASP e 90 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 122 Processing helix chain 'e' and resid 130 through 135 Processing helix chain 'e' and resid 145 through 147 No H-bonds generated for 'chain 'e' and resid 145 through 147' Processing helix chain 'e' and resid 148 through 164 Processing helix chain 'e' and resid 174 through 183 Processing helix chain 'e' and resid 191 through 197 Processing helix chain 'f' and resid 5 through 9 Processing helix chain 'f' and resid 12 through 31 Processing helix chain 'f' and resid 32 through 36 Processing helix chain 'f' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL f 92 " --> pdb=" O ASP f 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU f 93 " --> pdb=" O ILE f 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG f 94 " --> pdb=" O ASP f 90 " (cutoff:3.500A) Processing helix chain 'f' and resid 101 through 122 Processing helix chain 'f' and resid 130 through 135 Processing helix chain 'f' and resid 145 through 147 No H-bonds generated for 'chain 'f' and resid 145 through 147' Processing helix chain 'f' and resid 148 through 164 Processing helix chain 'f' and resid 174 through 183 Processing helix chain 'f' and resid 191 through 197 Processing helix chain 'g' and resid 5 through 9 Processing helix chain 'g' and resid 12 through 31 Processing helix chain 'g' and resid 32 through 36 Processing helix chain 'g' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL g 92 " --> pdb=" O ASP g 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU g 93 " --> pdb=" O ILE g 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG g 94 " --> pdb=" O ASP g 90 " (cutoff:3.500A) Processing helix chain 'g' and resid 101 through 122 Processing helix chain 'g' and resid 130 through 135 Processing helix chain 'g' and resid 145 through 147 No H-bonds generated for 'chain 'g' and resid 145 through 147' Processing helix chain 'g' and resid 148 through 164 Processing helix chain 'g' and resid 174 through 183 Processing helix chain 'g' and resid 191 through 197 Processing helix chain 'h' and resid 5 through 9 Processing helix chain 'h' and resid 12 through 31 Processing helix chain 'h' and resid 32 through 36 Processing helix chain 'h' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL h 92 " --> pdb=" O ASP h 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU h 93 " --> pdb=" O ILE h 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG h 94 " --> pdb=" O ASP h 90 " (cutoff:3.500A) Processing helix chain 'h' and resid 101 through 122 Processing helix chain 'h' and resid 130 through 135 Processing helix chain 'h' and resid 145 through 147 No H-bonds generated for 'chain 'h' and resid 145 through 147' Processing helix chain 'h' and resid 148 through 164 Processing helix chain 'h' and resid 174 through 183 Processing helix chain 'h' and resid 191 through 197 Processing helix chain 'i' and resid 5 through 9 Processing helix chain 'i' and resid 12 through 31 Processing helix chain 'i' and resid 32 through 36 Processing helix chain 'i' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL i 92 " --> pdb=" O ASP i 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU i 93 " --> pdb=" O ILE i 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG i 94 " --> pdb=" O ASP i 90 " (cutoff:3.500A) Processing helix chain 'i' and resid 101 through 122 Processing helix chain 'i' and resid 130 through 135 Processing helix chain 'i' and resid 145 through 147 No H-bonds generated for 'chain 'i' and resid 145 through 147' Processing helix chain 'i' and resid 148 through 164 Processing helix chain 'i' and resid 174 through 183 Processing helix chain 'i' and resid 191 through 197 Processing helix chain 'j' and resid 5 through 9 Processing helix chain 'j' and resid 12 through 31 Processing helix chain 'j' and resid 32 through 36 Processing helix chain 'j' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL j 92 " --> pdb=" O ASP j 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU j 93 " --> pdb=" O ILE j 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG j 94 " --> pdb=" O ASP j 90 " (cutoff:3.500A) Processing helix chain 'j' and resid 101 through 122 Processing helix chain 'j' and resid 130 through 135 Processing helix chain 'j' and resid 145 through 147 No H-bonds generated for 'chain 'j' and resid 145 through 147' Processing helix chain 'j' and resid 148 through 164 Processing helix chain 'j' and resid 174 through 183 Processing helix chain 'j' and resid 191 through 197 Processing helix chain 'k' and resid 5 through 9 Processing helix chain 'k' and resid 12 through 31 Processing helix chain 'k' and resid 32 through 36 Processing helix chain 'k' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL k 92 " --> pdb=" O ASP k 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU k 93 " --> pdb=" O ILE k 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG k 94 " --> pdb=" O ASP k 90 " (cutoff:3.500A) Processing helix chain 'k' and resid 101 through 122 Processing helix chain 'k' and resid 130 through 135 Processing helix chain 'k' and resid 145 through 147 No H-bonds generated for 'chain 'k' and resid 145 through 147' Processing helix chain 'k' and resid 148 through 164 Processing helix chain 'k' and resid 174 through 183 Processing helix chain 'k' and resid 191 through 197 Processing helix chain 'l' and resid 5 through 9 Processing helix chain 'l' and resid 12 through 31 Processing helix chain 'l' and resid 32 through 36 Processing helix chain 'l' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL l 92 " --> pdb=" O ASP l 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU l 93 " --> pdb=" O ILE l 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG l 94 " --> pdb=" O ASP l 90 " (cutoff:3.500A) Processing helix chain 'l' and resid 101 through 122 Processing helix chain 'l' and resid 130 through 135 Processing helix chain 'l' and resid 145 through 147 No H-bonds generated for 'chain 'l' and resid 145 through 147' Processing helix chain 'l' and resid 148 through 164 Processing helix chain 'l' and resid 174 through 183 Processing helix chain 'l' and resid 191 through 197 Processing helix chain 'm' and resid 5 through 9 Processing helix chain 'm' and resid 12 through 31 Processing helix chain 'm' and resid 32 through 36 Processing helix chain 'm' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL m 92 " --> pdb=" O ASP m 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU m 93 " --> pdb=" O ILE m 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG m 94 " --> pdb=" O ASP m 90 " (cutoff:3.500A) Processing helix chain 'm' and resid 101 through 122 Processing helix chain 'm' and resid 130 through 135 Processing helix chain 'm' and resid 145 through 147 No H-bonds generated for 'chain 'm' and resid 145 through 147' Processing helix chain 'm' and resid 148 through 164 Processing helix chain 'm' and resid 174 through 183 Processing helix chain 'm' and resid 191 through 197 Processing helix chain 'n' and resid 5 through 9 Processing helix chain 'n' and resid 12 through 31 Processing helix chain 'n' and resid 32 through 36 Processing helix chain 'n' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL n 92 " --> pdb=" O ASP n 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU n 93 " --> pdb=" O ILE n 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG n 94 " --> pdb=" O ASP n 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 101 through 122 Processing helix chain 'n' and resid 130 through 135 Processing helix chain 'n' and resid 145 through 147 No H-bonds generated for 'chain 'n' and resid 145 through 147' Processing helix chain 'n' and resid 148 through 164 Processing helix chain 'n' and resid 174 through 183 Processing helix chain 'n' and resid 191 through 197 Processing helix chain 'o' and resid 5 through 9 Processing helix chain 'o' and resid 12 through 31 Processing helix chain 'o' and resid 32 through 36 Processing helix chain 'o' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL o 92 " --> pdb=" O ASP o 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU o 93 " --> pdb=" O ILE o 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG o 94 " --> pdb=" O ASP o 90 " (cutoff:3.500A) Processing helix chain 'o' and resid 101 through 122 Processing helix chain 'o' and resid 130 through 135 Processing helix chain 'o' and resid 145 through 147 No H-bonds generated for 'chain 'o' and resid 145 through 147' Processing helix chain 'o' and resid 148 through 164 Processing helix chain 'o' and resid 174 through 183 Processing helix chain 'o' and resid 191 through 197 Processing helix chain 'p' and resid 5 through 9 Processing helix chain 'p' and resid 12 through 31 Processing helix chain 'p' and resid 32 through 36 Processing helix chain 'p' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL p 92 " --> pdb=" O ASP p 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU p 93 " --> pdb=" O ILE p 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG p 94 " --> pdb=" O ASP p 90 " (cutoff:3.500A) Processing helix chain 'p' and resid 101 through 122 Processing helix chain 'p' and resid 130 through 135 Processing helix chain 'p' and resid 145 through 147 No H-bonds generated for 'chain 'p' and resid 145 through 147' Processing helix chain 'p' and resid 148 through 164 Processing helix chain 'p' and resid 174 through 183 Processing helix chain 'p' and resid 191 through 197 Processing helix chain 'q' and resid 5 through 9 Processing helix chain 'q' and resid 12 through 31 Processing helix chain 'q' and resid 32 through 36 Processing helix chain 'q' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL q 92 " --> pdb=" O ASP q 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU q 93 " --> pdb=" O ILE q 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG q 94 " --> pdb=" O ASP q 90 " (cutoff:3.500A) Processing helix chain 'q' and resid 101 through 122 Processing helix chain 'q' and resid 130 through 135 Processing helix chain 'q' and resid 145 through 147 No H-bonds generated for 'chain 'q' and resid 145 through 147' Processing helix chain 'q' and resid 148 through 164 Processing helix chain 'q' and resid 174 through 183 Processing helix chain 'q' and resid 191 through 197 Processing helix chain 'r' and resid 5 through 9 Processing helix chain 'r' and resid 12 through 31 Processing helix chain 'r' and resid 32 through 36 Processing helix chain 'r' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL r 92 " --> pdb=" O ASP r 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU r 93 " --> pdb=" O ILE r 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG r 94 " --> pdb=" O ASP r 90 " (cutoff:3.500A) Processing helix chain 'r' and resid 101 through 122 Processing helix chain 'r' and resid 130 through 135 Processing helix chain 'r' and resid 145 through 147 No H-bonds generated for 'chain 'r' and resid 145 through 147' Processing helix chain 'r' and resid 148 through 164 Processing helix chain 'r' and resid 174 through 183 Processing helix chain 'r' and resid 191 through 197 Processing helix chain 's' and resid 5 through 9 Processing helix chain 's' and resid 12 through 31 Processing helix chain 's' and resid 32 through 36 Processing helix chain 's' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL s 92 " --> pdb=" O ASP s 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU s 93 " --> pdb=" O ILE s 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG s 94 " --> pdb=" O ASP s 90 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 Processing helix chain 's' and resid 130 through 135 Processing helix chain 's' and resid 145 through 147 No H-bonds generated for 'chain 's' and resid 145 through 147' Processing helix chain 's' and resid 148 through 164 Processing helix chain 's' and resid 174 through 183 Processing helix chain 's' and resid 191 through 197 Processing helix chain 't' and resid 5 through 9 Processing helix chain 't' and resid 12 through 31 Processing helix chain 't' and resid 32 through 36 Processing helix chain 't' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL t 92 " --> pdb=" O ASP t 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU t 93 " --> pdb=" O ILE t 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG t 94 " --> pdb=" O ASP t 90 " (cutoff:3.500A) Processing helix chain 't' and resid 101 through 122 Processing helix chain 't' and resid 130 through 135 Processing helix chain 't' and resid 145 through 147 No H-bonds generated for 'chain 't' and resid 145 through 147' Processing helix chain 't' and resid 148 through 164 Processing helix chain 't' and resid 174 through 183 Processing helix chain 't' and resid 191 through 197 Processing helix chain 'u' and resid 5 through 9 Processing helix chain 'u' and resid 12 through 31 Processing helix chain 'u' and resid 32 through 36 Processing helix chain 'u' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL u 92 " --> pdb=" O ASP u 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU u 93 " --> pdb=" O ILE u 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG u 94 " --> pdb=" O ASP u 90 " (cutoff:3.500A) Processing helix chain 'u' and resid 101 through 122 Processing helix chain 'u' and resid 130 through 135 Processing helix chain 'u' and resid 145 through 147 No H-bonds generated for 'chain 'u' and resid 145 through 147' Processing helix chain 'u' and resid 148 through 164 Processing helix chain 'u' and resid 174 through 183 Processing helix chain 'u' and resid 191 through 197 Processing helix chain 'v' and resid 5 through 9 Processing helix chain 'v' and resid 12 through 31 Processing helix chain 'v' and resid 32 through 36 Processing helix chain 'v' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL v 92 " --> pdb=" O ASP v 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU v 93 " --> pdb=" O ILE v 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG v 94 " --> pdb=" O ASP v 90 " (cutoff:3.500A) Processing helix chain 'v' and resid 101 through 122 Processing helix chain 'v' and resid 130 through 135 Processing helix chain 'v' and resid 145 through 147 No H-bonds generated for 'chain 'v' and resid 145 through 147' Processing helix chain 'v' and resid 148 through 164 Processing helix chain 'v' and resid 174 through 183 Processing helix chain 'v' and resid 191 through 197 Processing helix chain 'w' and resid 5 through 9 Processing helix chain 'w' and resid 12 through 31 Processing helix chain 'w' and resid 32 through 36 Processing helix chain 'w' and resid 86 through 94 removed outlier: 3.782A pdb=" N VAL w 92 " --> pdb=" O ASP w 88 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N GLU w 93 " --> pdb=" O ILE w 89 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG w 94 " --> pdb=" O ASP w 90 " (cutoff:3.500A) Processing helix chain 'w' and resid 101 through 122 Processing helix chain 'w' and resid 130 through 135 Processing helix chain 'w' and resid 145 through 147 No H-bonds generated for 'chain 'w' and resid 145 through 147' Processing helix chain 'w' and resid 148 through 164 Processing helix chain 'w' and resid 174 through 183 Processing helix chain 'w' and resid 191 through 197 Processing helix chain 'x' and resid 5 through 9 Processing helix chain 'x' and resid 12 through 31 Processing helix chain 'x' and resid 32 through 36 Processing helix chain 'x' and resid 86 through 94 removed outlier: 3.781A pdb=" N VAL x 92 " --> pdb=" O ASP x 88 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N GLU x 93 " --> pdb=" O ILE x 89 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ARG x 94 " --> pdb=" O ASP x 90 " (cutoff:3.500A) Processing helix chain 'x' and resid 101 through 122 Processing helix chain 'x' and resid 130 through 135 Processing helix chain 'x' and resid 145 through 147 No H-bonds generated for 'chain 'x' and resid 145 through 147' Processing helix chain 'x' and resid 148 through 164 Processing helix chain 'x' and resid 174 through 183 Processing helix chain 'x' and resid 191 through 197 Processing sheet with id= 1, first strand: chain 'A' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP A 38 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU A 226 " --> pdb=" O ASP A 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER A 40 " --> pdb=" O LEU A 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR A 228 " --> pdb=" O SER A 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU A 226 " --> pdb=" O LEU A 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU A 253 " --> pdb=" O LEU A 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR A 228 " --> pdb=" O THR A 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR A 251 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL A 230 " --> pdb=" O THR A 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR A 249 " --> pdb=" O VAL A 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE A 232 " --> pdb=" O GLU A 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU A 247 " --> pdb=" O ILE A 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR A 234 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR A 245 " --> pdb=" O TYR A 234 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR A 52 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS A 73 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS A 54 " --> pdb=" O ASP A 71 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU A 140 " --> pdb=" O THR A 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE A 204 " --> pdb=" O TYR A 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL A 171 " --> pdb=" O ILE A 204 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 185 through 186 Processing sheet with id= 5, first strand: chain 'B' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP B 38 " --> pdb=" O LEU B 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU B 226 " --> pdb=" O ASP B 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER B 40 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR B 228 " --> pdb=" O SER B 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU B 226 " --> pdb=" O LEU B 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU B 253 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR B 228 " --> pdb=" O THR B 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR B 251 " --> pdb=" O THR B 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL B 230 " --> pdb=" O THR B 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR B 249 " --> pdb=" O VAL B 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE B 232 " --> pdb=" O GLU B 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU B 247 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR B 234 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR B 245 " --> pdb=" O TYR B 234 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR B 52 " --> pdb=" O LYS B 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS B 73 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS B 54 " --> pdb=" O ASP B 71 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU B 140 " --> pdb=" O THR B 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE B 204 " --> pdb=" O TYR B 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL B 171 " --> pdb=" O ILE B 204 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 185 through 186 Processing sheet with id= 9, first strand: chain 'C' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP C 38 " --> pdb=" O LEU C 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU C 226 " --> pdb=" O ASP C 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER C 40 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR C 228 " --> pdb=" O SER C 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU C 226 " --> pdb=" O LEU C 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU C 253 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR C 228 " --> pdb=" O THR C 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR C 251 " --> pdb=" O THR C 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL C 230 " --> pdb=" O THR C 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR C 249 " --> pdb=" O VAL C 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE C 232 " --> pdb=" O GLU C 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU C 247 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR C 234 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR C 245 " --> pdb=" O TYR C 234 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR C 52 " --> pdb=" O LYS C 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS C 73 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS C 54 " --> pdb=" O ASP C 71 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU C 140 " --> pdb=" O THR C 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE C 204 " --> pdb=" O TYR C 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL C 171 " --> pdb=" O ILE C 204 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 185 through 186 Processing sheet with id= 13, first strand: chain 'D' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP D 38 " --> pdb=" O LEU D 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU D 226 " --> pdb=" O ASP D 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER D 40 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR D 228 " --> pdb=" O SER D 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU D 226 " --> pdb=" O LEU D 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU D 253 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR D 228 " --> pdb=" O THR D 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR D 251 " --> pdb=" O THR D 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL D 230 " --> pdb=" O THR D 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR D 249 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE D 232 " --> pdb=" O GLU D 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU D 247 " --> pdb=" O ILE D 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR D 234 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR D 245 " --> pdb=" O TYR D 234 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR D 52 " --> pdb=" O LYS D 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS D 73 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS D 54 " --> pdb=" O ASP D 71 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU D 140 " --> pdb=" O THR D 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE D 204 " --> pdb=" O TYR D 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL D 171 " --> pdb=" O ILE D 204 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 185 through 186 Processing sheet with id= 17, first strand: chain 'E' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP E 38 " --> pdb=" O LEU E 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU E 226 " --> pdb=" O ASP E 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER E 40 " --> pdb=" O LEU E 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR E 228 " --> pdb=" O SER E 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU E 226 " --> pdb=" O LEU E 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU E 253 " --> pdb=" O LEU E 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR E 228 " --> pdb=" O THR E 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR E 251 " --> pdb=" O THR E 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL E 230 " --> pdb=" O THR E 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR E 249 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE E 232 " --> pdb=" O GLU E 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU E 247 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR E 234 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR E 245 " --> pdb=" O TYR E 234 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR E 52 " --> pdb=" O LYS E 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS E 73 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS E 54 " --> pdb=" O ASP E 71 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU E 140 " --> pdb=" O THR E 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE E 204 " --> pdb=" O TYR E 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL E 171 " --> pdb=" O ILE E 204 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 185 through 186 Processing sheet with id= 21, first strand: chain 'F' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP F 38 " --> pdb=" O LEU F 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU F 226 " --> pdb=" O ASP F 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER F 40 " --> pdb=" O LEU F 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR F 228 " --> pdb=" O SER F 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU F 226 " --> pdb=" O LEU F 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU F 253 " --> pdb=" O LEU F 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR F 228 " --> pdb=" O THR F 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR F 251 " --> pdb=" O THR F 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL F 230 " --> pdb=" O THR F 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR F 249 " --> pdb=" O VAL F 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE F 232 " --> pdb=" O GLU F 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU F 247 " --> pdb=" O ILE F 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR F 234 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR F 245 " --> pdb=" O TYR F 234 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR F 52 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS F 73 " --> pdb=" O THR F 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS F 54 " --> pdb=" O ASP F 71 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU F 140 " --> pdb=" O THR F 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE F 204 " --> pdb=" O TYR F 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL F 171 " --> pdb=" O ILE F 204 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 185 through 186 Processing sheet with id= 25, first strand: chain 'G' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP G 38 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU G 226 " --> pdb=" O ASP G 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER G 40 " --> pdb=" O LEU G 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR G 228 " --> pdb=" O SER G 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU G 226 " --> pdb=" O LEU G 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU G 253 " --> pdb=" O LEU G 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR G 228 " --> pdb=" O THR G 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR G 251 " --> pdb=" O THR G 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL G 230 " --> pdb=" O THR G 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR G 249 " --> pdb=" O VAL G 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE G 232 " --> pdb=" O GLU G 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU G 247 " --> pdb=" O ILE G 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR G 234 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR G 245 " --> pdb=" O TYR G 234 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR G 52 " --> pdb=" O LYS G 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS G 73 " --> pdb=" O THR G 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS G 54 " --> pdb=" O ASP G 71 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU G 140 " --> pdb=" O THR G 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE G 204 " --> pdb=" O TYR G 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL G 171 " --> pdb=" O ILE G 204 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 185 through 186 Processing sheet with id= 29, first strand: chain 'H' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP H 38 " --> pdb=" O LEU H 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU H 226 " --> pdb=" O ASP H 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER H 40 " --> pdb=" O LEU H 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR H 228 " --> pdb=" O SER H 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU H 226 " --> pdb=" O LEU H 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU H 253 " --> pdb=" O LEU H 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR H 228 " --> pdb=" O THR H 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR H 251 " --> pdb=" O THR H 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL H 230 " --> pdb=" O THR H 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR H 249 " --> pdb=" O VAL H 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE H 232 " --> pdb=" O GLU H 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU H 247 " --> pdb=" O ILE H 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR H 234 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR H 245 " --> pdb=" O TYR H 234 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR H 52 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS H 73 " --> pdb=" O THR H 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS H 54 " --> pdb=" O ASP H 71 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU H 140 " --> pdb=" O THR H 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE H 204 " --> pdb=" O TYR H 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL H 171 " --> pdb=" O ILE H 204 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 185 through 186 Processing sheet with id= 33, first strand: chain 'I' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP I 38 " --> pdb=" O LEU I 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU I 226 " --> pdb=" O ASP I 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER I 40 " --> pdb=" O LEU I 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR I 228 " --> pdb=" O SER I 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU I 226 " --> pdb=" O LEU I 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU I 253 " --> pdb=" O LEU I 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR I 228 " --> pdb=" O THR I 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR I 251 " --> pdb=" O THR I 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL I 230 " --> pdb=" O THR I 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR I 249 " --> pdb=" O VAL I 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE I 232 " --> pdb=" O GLU I 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU I 247 " --> pdb=" O ILE I 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR I 234 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR I 245 " --> pdb=" O TYR I 234 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR I 52 " --> pdb=" O LYS I 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS I 73 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS I 54 " --> pdb=" O ASP I 71 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU I 140 " --> pdb=" O THR I 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE I 204 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL I 171 " --> pdb=" O ILE I 204 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 185 through 186 Processing sheet with id= 37, first strand: chain 'J' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP J 38 " --> pdb=" O LEU J 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU J 226 " --> pdb=" O ASP J 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER J 40 " --> pdb=" O LEU J 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR J 228 " --> pdb=" O SER J 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU J 226 " --> pdb=" O LEU J 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU J 253 " --> pdb=" O LEU J 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR J 228 " --> pdb=" O THR J 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR J 251 " --> pdb=" O THR J 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL J 230 " --> pdb=" O THR J 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR J 249 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE J 232 " --> pdb=" O GLU J 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU J 247 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR J 234 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR J 245 " --> pdb=" O TYR J 234 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR J 52 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS J 73 " --> pdb=" O THR J 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS J 54 " --> pdb=" O ASP J 71 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU J 140 " --> pdb=" O THR J 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE J 204 " --> pdb=" O TYR J 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL J 171 " --> pdb=" O ILE J 204 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 185 through 186 Processing sheet with id= 41, first strand: chain 'K' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP K 38 " --> pdb=" O LEU K 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU K 226 " --> pdb=" O ASP K 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER K 40 " --> pdb=" O LEU K 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR K 228 " --> pdb=" O SER K 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU K 226 " --> pdb=" O LEU K 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU K 253 " --> pdb=" O LEU K 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR K 228 " --> pdb=" O THR K 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR K 251 " --> pdb=" O THR K 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL K 230 " --> pdb=" O THR K 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR K 249 " --> pdb=" O VAL K 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE K 232 " --> pdb=" O GLU K 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU K 247 " --> pdb=" O ILE K 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR K 234 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR K 245 " --> pdb=" O TYR K 234 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR K 52 " --> pdb=" O LYS K 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS K 73 " --> pdb=" O THR K 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS K 54 " --> pdb=" O ASP K 71 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU K 140 " --> pdb=" O THR K 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE K 204 " --> pdb=" O TYR K 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL K 171 " --> pdb=" O ILE K 204 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 185 through 186 Processing sheet with id= 45, first strand: chain 'L' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP L 38 " --> pdb=" O LEU L 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU L 226 " --> pdb=" O ASP L 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER L 40 " --> pdb=" O LEU L 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR L 228 " --> pdb=" O SER L 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU L 226 " --> pdb=" O LEU L 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU L 253 " --> pdb=" O LEU L 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR L 228 " --> pdb=" O THR L 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR L 251 " --> pdb=" O THR L 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL L 230 " --> pdb=" O THR L 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR L 249 " --> pdb=" O VAL L 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE L 232 " --> pdb=" O GLU L 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU L 247 " --> pdb=" O ILE L 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR L 234 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR L 245 " --> pdb=" O TYR L 234 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR L 52 " --> pdb=" O LYS L 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS L 73 " --> pdb=" O THR L 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS L 54 " --> pdb=" O ASP L 71 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU L 140 " --> pdb=" O THR L 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE L 204 " --> pdb=" O TYR L 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL L 171 " --> pdb=" O ILE L 204 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 185 through 186 Processing sheet with id= 49, first strand: chain 'M' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP M 38 " --> pdb=" O LEU M 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU M 226 " --> pdb=" O ASP M 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER M 40 " --> pdb=" O LEU M 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR M 228 " --> pdb=" O SER M 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU M 226 " --> pdb=" O LEU M 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU M 253 " --> pdb=" O LEU M 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR M 228 " --> pdb=" O THR M 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR M 251 " --> pdb=" O THR M 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL M 230 " --> pdb=" O THR M 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR M 249 " --> pdb=" O VAL M 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE M 232 " --> pdb=" O GLU M 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU M 247 " --> pdb=" O ILE M 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR M 234 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR M 245 " --> pdb=" O TYR M 234 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR M 52 " --> pdb=" O LYS M 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS M 73 " --> pdb=" O THR M 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS M 54 " --> pdb=" O ASP M 71 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU M 140 " --> pdb=" O THR M 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE M 204 " --> pdb=" O TYR M 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL M 171 " --> pdb=" O ILE M 204 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 185 through 186 Processing sheet with id= 53, first strand: chain 'N' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP N 38 " --> pdb=" O LEU N 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU N 226 " --> pdb=" O ASP N 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER N 40 " --> pdb=" O LEU N 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR N 228 " --> pdb=" O SER N 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU N 226 " --> pdb=" O LEU N 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU N 253 " --> pdb=" O LEU N 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR N 228 " --> pdb=" O THR N 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR N 251 " --> pdb=" O THR N 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL N 230 " --> pdb=" O THR N 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR N 249 " --> pdb=" O VAL N 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE N 232 " --> pdb=" O GLU N 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU N 247 " --> pdb=" O ILE N 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR N 234 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR N 245 " --> pdb=" O TYR N 234 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR N 52 " --> pdb=" O LYS N 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS N 73 " --> pdb=" O THR N 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS N 54 " --> pdb=" O ASP N 71 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU N 140 " --> pdb=" O THR N 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE N 204 " --> pdb=" O TYR N 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL N 171 " --> pdb=" O ILE N 204 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 185 through 186 Processing sheet with id= 57, first strand: chain 'O' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP O 38 " --> pdb=" O LEU O 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU O 226 " --> pdb=" O ASP O 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER O 40 " --> pdb=" O LEU O 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR O 228 " --> pdb=" O SER O 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU O 226 " --> pdb=" O LEU O 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU O 253 " --> pdb=" O LEU O 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR O 228 " --> pdb=" O THR O 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR O 251 " --> pdb=" O THR O 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL O 230 " --> pdb=" O THR O 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR O 249 " --> pdb=" O VAL O 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE O 232 " --> pdb=" O GLU O 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU O 247 " --> pdb=" O ILE O 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR O 234 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR O 245 " --> pdb=" O TYR O 234 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR O 52 " --> pdb=" O LYS O 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS O 73 " --> pdb=" O THR O 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS O 54 " --> pdb=" O ASP O 71 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU O 140 " --> pdb=" O THR O 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE O 204 " --> pdb=" O TYR O 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL O 171 " --> pdb=" O ILE O 204 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 185 through 186 Processing sheet with id= 61, first strand: chain 'P' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP P 38 " --> pdb=" O LEU P 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU P 226 " --> pdb=" O ASP P 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER P 40 " --> pdb=" O LEU P 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR P 228 " --> pdb=" O SER P 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU P 226 " --> pdb=" O LEU P 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU P 253 " --> pdb=" O LEU P 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR P 228 " --> pdb=" O THR P 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR P 251 " --> pdb=" O THR P 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL P 230 " --> pdb=" O THR P 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR P 249 " --> pdb=" O VAL P 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE P 232 " --> pdb=" O GLU P 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU P 247 " --> pdb=" O ILE P 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR P 234 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR P 245 " --> pdb=" O TYR P 234 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR P 52 " --> pdb=" O LYS P 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS P 73 " --> pdb=" O THR P 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS P 54 " --> pdb=" O ASP P 71 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU P 140 " --> pdb=" O THR P 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE P 204 " --> pdb=" O TYR P 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL P 171 " --> pdb=" O ILE P 204 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 185 through 186 Processing sheet with id= 65, first strand: chain 'Q' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP Q 38 " --> pdb=" O LEU Q 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU Q 226 " --> pdb=" O ASP Q 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER Q 40 " --> pdb=" O LEU Q 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR Q 228 " --> pdb=" O SER Q 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU Q 226 " --> pdb=" O LEU Q 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU Q 253 " --> pdb=" O LEU Q 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR Q 228 " --> pdb=" O THR Q 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR Q 251 " --> pdb=" O THR Q 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL Q 230 " --> pdb=" O THR Q 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR Q 249 " --> pdb=" O VAL Q 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE Q 232 " --> pdb=" O GLU Q 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU Q 247 " --> pdb=" O ILE Q 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR Q 234 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR Q 245 " --> pdb=" O TYR Q 234 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR Q 52 " --> pdb=" O LYS Q 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS Q 73 " --> pdb=" O THR Q 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS Q 54 " --> pdb=" O ASP Q 71 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU Q 140 " --> pdb=" O THR Q 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE Q 204 " --> pdb=" O TYR Q 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL Q 171 " --> pdb=" O ILE Q 204 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 185 through 186 Processing sheet with id= 69, first strand: chain 'R' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP R 38 " --> pdb=" O LEU R 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU R 226 " --> pdb=" O ASP R 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER R 40 " --> pdb=" O LEU R 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR R 228 " --> pdb=" O SER R 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU R 226 " --> pdb=" O LEU R 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU R 253 " --> pdb=" O LEU R 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR R 228 " --> pdb=" O THR R 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR R 251 " --> pdb=" O THR R 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL R 230 " --> pdb=" O THR R 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR R 249 " --> pdb=" O VAL R 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE R 232 " --> pdb=" O GLU R 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU R 247 " --> pdb=" O ILE R 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR R 234 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR R 245 " --> pdb=" O TYR R 234 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR R 52 " --> pdb=" O LYS R 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS R 73 " --> pdb=" O THR R 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS R 54 " --> pdb=" O ASP R 71 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU R 140 " --> pdb=" O THR R 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE R 204 " --> pdb=" O TYR R 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL R 171 " --> pdb=" O ILE R 204 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 185 through 186 Processing sheet with id= 73, first strand: chain 'S' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP S 38 " --> pdb=" O LEU S 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU S 226 " --> pdb=" O ASP S 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER S 40 " --> pdb=" O LEU S 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR S 228 " --> pdb=" O SER S 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU S 226 " --> pdb=" O LEU S 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU S 253 " --> pdb=" O LEU S 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR S 228 " --> pdb=" O THR S 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR S 251 " --> pdb=" O THR S 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL S 230 " --> pdb=" O THR S 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR S 249 " --> pdb=" O VAL S 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE S 232 " --> pdb=" O GLU S 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU S 247 " --> pdb=" O ILE S 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR S 234 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR S 245 " --> pdb=" O TYR S 234 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR S 52 " --> pdb=" O LYS S 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS S 73 " --> pdb=" O THR S 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS S 54 " --> pdb=" O ASP S 71 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU S 140 " --> pdb=" O THR S 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE S 204 " --> pdb=" O TYR S 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL S 171 " --> pdb=" O ILE S 204 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 185 through 186 Processing sheet with id= 77, first strand: chain 'T' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP T 38 " --> pdb=" O LEU T 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU T 226 " --> pdb=" O ASP T 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER T 40 " --> pdb=" O LEU T 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR T 228 " --> pdb=" O SER T 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU T 226 " --> pdb=" O LEU T 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU T 253 " --> pdb=" O LEU T 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR T 228 " --> pdb=" O THR T 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR T 251 " --> pdb=" O THR T 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL T 230 " --> pdb=" O THR T 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR T 249 " --> pdb=" O VAL T 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE T 232 " --> pdb=" O GLU T 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU T 247 " --> pdb=" O ILE T 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR T 234 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR T 245 " --> pdb=" O TYR T 234 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR T 52 " --> pdb=" O LYS T 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS T 73 " --> pdb=" O THR T 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS T 54 " --> pdb=" O ASP T 71 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU T 140 " --> pdb=" O THR T 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE T 204 " --> pdb=" O TYR T 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL T 171 " --> pdb=" O ILE T 204 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 185 through 186 Processing sheet with id= 81, first strand: chain 'U' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP U 38 " --> pdb=" O LEU U 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU U 226 " --> pdb=" O ASP U 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER U 40 " --> pdb=" O LEU U 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR U 228 " --> pdb=" O SER U 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU U 226 " --> pdb=" O LEU U 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU U 253 " --> pdb=" O LEU U 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR U 228 " --> pdb=" O THR U 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR U 251 " --> pdb=" O THR U 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL U 230 " --> pdb=" O THR U 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR U 249 " --> pdb=" O VAL U 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE U 232 " --> pdb=" O GLU U 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU U 247 " --> pdb=" O ILE U 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR U 234 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR U 245 " --> pdb=" O TYR U 234 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR U 52 " --> pdb=" O LYS U 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS U 73 " --> pdb=" O THR U 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS U 54 " --> pdb=" O ASP U 71 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU U 140 " --> pdb=" O THR U 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE U 204 " --> pdb=" O TYR U 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL U 171 " --> pdb=" O ILE U 204 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 185 through 186 Processing sheet with id= 85, first strand: chain 'V' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP V 38 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU V 226 " --> pdb=" O ASP V 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER V 40 " --> pdb=" O LEU V 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR V 228 " --> pdb=" O SER V 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU V 226 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU V 253 " --> pdb=" O LEU V 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR V 228 " --> pdb=" O THR V 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR V 251 " --> pdb=" O THR V 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL V 230 " --> pdb=" O THR V 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR V 249 " --> pdb=" O VAL V 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE V 232 " --> pdb=" O GLU V 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU V 247 " --> pdb=" O ILE V 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR V 234 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR V 245 " --> pdb=" O TYR V 234 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR V 52 " --> pdb=" O LYS V 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS V 73 " --> pdb=" O THR V 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS V 54 " --> pdb=" O ASP V 71 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU V 140 " --> pdb=" O THR V 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE V 204 " --> pdb=" O TYR V 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL V 171 " --> pdb=" O ILE V 204 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 185 through 186 Processing sheet with id= 89, first strand: chain 'W' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP W 38 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU W 226 " --> pdb=" O ASP W 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER W 40 " --> pdb=" O LEU W 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR W 228 " --> pdb=" O SER W 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU W 226 " --> pdb=" O LEU W 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU W 253 " --> pdb=" O LEU W 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR W 228 " --> pdb=" O THR W 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR W 251 " --> pdb=" O THR W 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL W 230 " --> pdb=" O THR W 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR W 249 " --> pdb=" O VAL W 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE W 232 " --> pdb=" O GLU W 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU W 247 " --> pdb=" O ILE W 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR W 234 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR W 245 " --> pdb=" O TYR W 234 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR W 52 " --> pdb=" O LYS W 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS W 73 " --> pdb=" O THR W 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS W 54 " --> pdb=" O ASP W 71 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU W 140 " --> pdb=" O THR W 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE W 204 " --> pdb=" O TYR W 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL W 171 " --> pdb=" O ILE W 204 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 185 through 186 Processing sheet with id= 93, first strand: chain 'X' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP X 38 " --> pdb=" O LEU X 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU X 226 " --> pdb=" O ASP X 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER X 40 " --> pdb=" O LEU X 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR X 228 " --> pdb=" O SER X 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU X 226 " --> pdb=" O LEU X 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU X 253 " --> pdb=" O LEU X 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR X 228 " --> pdb=" O THR X 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR X 251 " --> pdb=" O THR X 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL X 230 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR X 249 " --> pdb=" O VAL X 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE X 232 " --> pdb=" O GLU X 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU X 247 " --> pdb=" O ILE X 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR X 234 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR X 245 " --> pdb=" O TYR X 234 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR X 52 " --> pdb=" O LYS X 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS X 73 " --> pdb=" O THR X 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS X 54 " --> pdb=" O ASP X 71 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU X 140 " --> pdb=" O THR X 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE X 204 " --> pdb=" O TYR X 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL X 171 " --> pdb=" O ILE X 204 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 185 through 186 Processing sheet with id= 97, first strand: chain 'Y' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP Y 38 " --> pdb=" O LEU Y 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU Y 226 " --> pdb=" O ASP Y 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER Y 40 " --> pdb=" O LEU Y 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR Y 228 " --> pdb=" O SER Y 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU Y 226 " --> pdb=" O LEU Y 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU Y 253 " --> pdb=" O LEU Y 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR Y 228 " --> pdb=" O THR Y 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR Y 251 " --> pdb=" O THR Y 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL Y 230 " --> pdb=" O THR Y 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR Y 249 " --> pdb=" O VAL Y 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE Y 232 " --> pdb=" O GLU Y 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU Y 247 " --> pdb=" O ILE Y 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR Y 234 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR Y 245 " --> pdb=" O TYR Y 234 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR Y 52 " --> pdb=" O LYS Y 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS Y 73 " --> pdb=" O THR Y 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS Y 54 " --> pdb=" O ASP Y 71 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU Y 140 " --> pdb=" O THR Y 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE Y 204 " --> pdb=" O TYR Y 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL Y 171 " --> pdb=" O ILE Y 204 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 185 through 186 Processing sheet with id=101, first strand: chain 'Z' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP Z 38 " --> pdb=" O LEU Z 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU Z 226 " --> pdb=" O ASP Z 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER Z 40 " --> pdb=" O LEU Z 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR Z 228 " --> pdb=" O SER Z 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU Z 226 " --> pdb=" O LEU Z 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU Z 253 " --> pdb=" O LEU Z 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR Z 228 " --> pdb=" O THR Z 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR Z 251 " --> pdb=" O THR Z 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL Z 230 " --> pdb=" O THR Z 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR Z 249 " --> pdb=" O VAL Z 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE Z 232 " --> pdb=" O GLU Z 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU Z 247 " --> pdb=" O ILE Z 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR Z 234 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR Z 245 " --> pdb=" O TYR Z 234 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR Z 52 " --> pdb=" O LYS Z 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS Z 73 " --> pdb=" O THR Z 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS Z 54 " --> pdb=" O ASP Z 71 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU Z 140 " --> pdb=" O THR Z 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE Z 204 " --> pdb=" O TYR Z 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL Z 171 " --> pdb=" O ILE Z 204 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 185 through 186 Processing sheet with id=105, first strand: chain '0' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 0 38 " --> pdb=" O LEU 0 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU 0 226 " --> pdb=" O ASP 0 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 0 40 " --> pdb=" O LEU 0 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 0 228 " --> pdb=" O SER 0 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 0 226 " --> pdb=" O LEU 0 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 0 253 " --> pdb=" O LEU 0 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR 0 228 " --> pdb=" O THR 0 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 0 251 " --> pdb=" O THR 0 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL 0 230 " --> pdb=" O THR 0 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR 0 249 " --> pdb=" O VAL 0 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE 0 232 " --> pdb=" O GLU 0 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 0 247 " --> pdb=" O ILE 0 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 0 234 " --> pdb=" O TYR 0 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 0 245 " --> pdb=" O TYR 0 234 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR 0 52 " --> pdb=" O LYS 0 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 0 73 " --> pdb=" O THR 0 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 0 54 " --> pdb=" O ASP 0 71 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 0 140 " --> pdb=" O THR 0 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE 0 204 " --> pdb=" O TYR 0 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 0 171 " --> pdb=" O ILE 0 204 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 185 through 186 Processing sheet with id=109, first strand: chain '1' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP 1 38 " --> pdb=" O LEU 1 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU 1 226 " --> pdb=" O ASP 1 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER 1 40 " --> pdb=" O LEU 1 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 1 228 " --> pdb=" O SER 1 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 1 226 " --> pdb=" O LEU 1 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 1 253 " --> pdb=" O LEU 1 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 1 228 " --> pdb=" O THR 1 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR 1 251 " --> pdb=" O THR 1 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL 1 230 " --> pdb=" O THR 1 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR 1 249 " --> pdb=" O VAL 1 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE 1 232 " --> pdb=" O GLU 1 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 1 247 " --> pdb=" O ILE 1 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR 1 234 " --> pdb=" O TYR 1 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 1 245 " --> pdb=" O TYR 1 234 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR 1 52 " --> pdb=" O LYS 1 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 1 73 " --> pdb=" O THR 1 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS 1 54 " --> pdb=" O ASP 1 71 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 1 140 " --> pdb=" O THR 1 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 1 204 " --> pdb=" O TYR 1 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 1 171 " --> pdb=" O ILE 1 204 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 185 through 186 Processing sheet with id=113, first strand: chain '2' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 2 38 " --> pdb=" O LEU 2 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU 2 226 " --> pdb=" O ASP 2 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 2 40 " --> pdb=" O LEU 2 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR 2 228 " --> pdb=" O SER 2 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 2 226 " --> pdb=" O LEU 2 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 2 253 " --> pdb=" O LEU 2 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 2 228 " --> pdb=" O THR 2 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 2 251 " --> pdb=" O THR 2 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL 2 230 " --> pdb=" O THR 2 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR 2 249 " --> pdb=" O VAL 2 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE 2 232 " --> pdb=" O GLU 2 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 2 247 " --> pdb=" O ILE 2 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 2 234 " --> pdb=" O TYR 2 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 2 245 " --> pdb=" O TYR 2 234 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR 2 52 " --> pdb=" O LYS 2 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 2 73 " --> pdb=" O THR 2 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 2 54 " --> pdb=" O ASP 2 71 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 2 140 " --> pdb=" O THR 2 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 2 204 " --> pdb=" O TYR 2 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 2 171 " --> pdb=" O ILE 2 204 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 185 through 186 Processing sheet with id=117, first strand: chain '3' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 3 38 " --> pdb=" O LEU 3 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU 3 226 " --> pdb=" O ASP 3 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 3 40 " --> pdb=" O LEU 3 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 3 228 " --> pdb=" O SER 3 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 3 226 " --> pdb=" O LEU 3 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 3 253 " --> pdb=" O LEU 3 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 3 228 " --> pdb=" O THR 3 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 3 251 " --> pdb=" O THR 3 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL 3 230 " --> pdb=" O THR 3 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR 3 249 " --> pdb=" O VAL 3 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE 3 232 " --> pdb=" O GLU 3 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 3 247 " --> pdb=" O ILE 3 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 3 234 " --> pdb=" O TYR 3 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 3 245 " --> pdb=" O TYR 3 234 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR 3 52 " --> pdb=" O LYS 3 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 3 73 " --> pdb=" O THR 3 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 3 54 " --> pdb=" O ASP 3 71 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 3 140 " --> pdb=" O THR 3 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 3 204 " --> pdb=" O TYR 3 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 3 171 " --> pdb=" O ILE 3 204 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 185 through 186 Processing sheet with id=121, first strand: chain '4' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 4 38 " --> pdb=" O LEU 4 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU 4 226 " --> pdb=" O ASP 4 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 4 40 " --> pdb=" O LEU 4 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 4 228 " --> pdb=" O SER 4 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 4 226 " --> pdb=" O LEU 4 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 4 253 " --> pdb=" O LEU 4 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 4 228 " --> pdb=" O THR 4 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 4 251 " --> pdb=" O THR 4 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL 4 230 " --> pdb=" O THR 4 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR 4 249 " --> pdb=" O VAL 4 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE 4 232 " --> pdb=" O GLU 4 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 4 247 " --> pdb=" O ILE 4 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 4 234 " --> pdb=" O TYR 4 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 4 245 " --> pdb=" O TYR 4 234 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR 4 52 " --> pdb=" O LYS 4 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 4 73 " --> pdb=" O THR 4 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 4 54 " --> pdb=" O ASP 4 71 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 4 140 " --> pdb=" O THR 4 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 4 204 " --> pdb=" O TYR 4 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 4 171 " --> pdb=" O ILE 4 204 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 185 through 186 Processing sheet with id=125, first strand: chain '5' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 5 38 " --> pdb=" O LEU 5 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU 5 226 " --> pdb=" O ASP 5 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 5 40 " --> pdb=" O LEU 5 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 5 228 " --> pdb=" O SER 5 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 5 226 " --> pdb=" O LEU 5 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 5 253 " --> pdb=" O LEU 5 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR 5 228 " --> pdb=" O THR 5 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 5 251 " --> pdb=" O THR 5 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL 5 230 " --> pdb=" O THR 5 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR 5 249 " --> pdb=" O VAL 5 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE 5 232 " --> pdb=" O GLU 5 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 5 247 " --> pdb=" O ILE 5 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 5 234 " --> pdb=" O TYR 5 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 5 245 " --> pdb=" O TYR 5 234 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR 5 52 " --> pdb=" O LYS 5 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 5 73 " --> pdb=" O THR 5 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 5 54 " --> pdb=" O ASP 5 71 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 5 140 " --> pdb=" O THR 5 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE 5 204 " --> pdb=" O TYR 5 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 5 171 " --> pdb=" O ILE 5 204 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 185 through 186 Processing sheet with id=129, first strand: chain '6' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP 6 38 " --> pdb=" O LEU 6 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU 6 226 " --> pdb=" O ASP 6 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER 6 40 " --> pdb=" O LEU 6 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 6 228 " --> pdb=" O SER 6 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 6 226 " --> pdb=" O LEU 6 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 6 253 " --> pdb=" O LEU 6 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 6 228 " --> pdb=" O THR 6 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR 6 251 " --> pdb=" O THR 6 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL 6 230 " --> pdb=" O THR 6 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR 6 249 " --> pdb=" O VAL 6 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE 6 232 " --> pdb=" O GLU 6 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 6 247 " --> pdb=" O ILE 6 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR 6 234 " --> pdb=" O TYR 6 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 6 245 " --> pdb=" O TYR 6 234 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR 6 52 " --> pdb=" O LYS 6 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 6 73 " --> pdb=" O THR 6 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS 6 54 " --> pdb=" O ASP 6 71 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 6 140 " --> pdb=" O THR 6 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 6 204 " --> pdb=" O TYR 6 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 6 171 " --> pdb=" O ILE 6 204 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 185 through 186 Processing sheet with id=133, first strand: chain '7' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 7 38 " --> pdb=" O LEU 7 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU 7 226 " --> pdb=" O ASP 7 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 7 40 " --> pdb=" O LEU 7 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR 7 228 " --> pdb=" O SER 7 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 7 226 " --> pdb=" O LEU 7 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 7 253 " --> pdb=" O LEU 7 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 7 228 " --> pdb=" O THR 7 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 7 251 " --> pdb=" O THR 7 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL 7 230 " --> pdb=" O THR 7 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR 7 249 " --> pdb=" O VAL 7 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE 7 232 " --> pdb=" O GLU 7 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 7 247 " --> pdb=" O ILE 7 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 7 234 " --> pdb=" O TYR 7 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 7 245 " --> pdb=" O TYR 7 234 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR 7 52 " --> pdb=" O LYS 7 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 7 73 " --> pdb=" O THR 7 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 7 54 " --> pdb=" O ASP 7 71 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 7 140 " --> pdb=" O THR 7 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 7 204 " --> pdb=" O TYR 7 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 7 171 " --> pdb=" O ILE 7 204 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 185 through 186 Processing sheet with id=137, first strand: chain '8' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 8 38 " --> pdb=" O LEU 8 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU 8 226 " --> pdb=" O ASP 8 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 8 40 " --> pdb=" O LEU 8 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 8 228 " --> pdb=" O SER 8 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 8 226 " --> pdb=" O LEU 8 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 8 253 " --> pdb=" O LEU 8 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 8 228 " --> pdb=" O THR 8 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 8 251 " --> pdb=" O THR 8 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL 8 230 " --> pdb=" O THR 8 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR 8 249 " --> pdb=" O VAL 8 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE 8 232 " --> pdb=" O GLU 8 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 8 247 " --> pdb=" O ILE 8 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 8 234 " --> pdb=" O TYR 8 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 8 245 " --> pdb=" O TYR 8 234 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR 8 52 " --> pdb=" O LYS 8 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 8 73 " --> pdb=" O THR 8 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 8 54 " --> pdb=" O ASP 8 71 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 8 140 " --> pdb=" O THR 8 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 8 204 " --> pdb=" O TYR 8 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 8 171 " --> pdb=" O ILE 8 204 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 185 through 186 Processing sheet with id=141, first strand: chain '9' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP 9 38 " --> pdb=" O LEU 9 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU 9 226 " --> pdb=" O ASP 9 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER 9 40 " --> pdb=" O LEU 9 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR 9 228 " --> pdb=" O SER 9 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU 9 226 " --> pdb=" O LEU 9 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU 9 253 " --> pdb=" O LEU 9 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR 9 228 " --> pdb=" O THR 9 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR 9 251 " --> pdb=" O THR 9 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL 9 230 " --> pdb=" O THR 9 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR 9 249 " --> pdb=" O VAL 9 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE 9 232 " --> pdb=" O GLU 9 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU 9 247 " --> pdb=" O ILE 9 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR 9 234 " --> pdb=" O TYR 9 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR 9 245 " --> pdb=" O TYR 9 234 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR 9 52 " --> pdb=" O LYS 9 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS 9 73 " --> pdb=" O THR 9 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS 9 54 " --> pdb=" O ASP 9 71 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU 9 140 " --> pdb=" O THR 9 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE 9 204 " --> pdb=" O TYR 9 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL 9 171 " --> pdb=" O ILE 9 204 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 185 through 186 Processing sheet with id=145, first strand: chain 'a' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP a 38 " --> pdb=" O LEU a 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU a 226 " --> pdb=" O ASP a 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER a 40 " --> pdb=" O LEU a 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR a 228 " --> pdb=" O SER a 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU a 226 " --> pdb=" O LEU a 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU a 253 " --> pdb=" O LEU a 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR a 228 " --> pdb=" O THR a 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR a 251 " --> pdb=" O THR a 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL a 230 " --> pdb=" O THR a 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR a 249 " --> pdb=" O VAL a 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE a 232 " --> pdb=" O GLU a 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU a 247 " --> pdb=" O ILE a 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR a 234 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR a 245 " --> pdb=" O TYR a 234 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR a 52 " --> pdb=" O LYS a 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS a 73 " --> pdb=" O THR a 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS a 54 " --> pdb=" O ASP a 71 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU a 140 " --> pdb=" O THR a 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE a 204 " --> pdb=" O TYR a 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL a 171 " --> pdb=" O ILE a 204 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 185 through 186 Processing sheet with id=149, first strand: chain 'b' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP b 38 " --> pdb=" O LEU b 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU b 226 " --> pdb=" O ASP b 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER b 40 " --> pdb=" O LEU b 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR b 228 " --> pdb=" O SER b 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU b 226 " --> pdb=" O LEU b 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU b 253 " --> pdb=" O LEU b 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR b 228 " --> pdb=" O THR b 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR b 251 " --> pdb=" O THR b 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL b 230 " --> pdb=" O THR b 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR b 249 " --> pdb=" O VAL b 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE b 232 " --> pdb=" O GLU b 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU b 247 " --> pdb=" O ILE b 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR b 234 " --> pdb=" O TYR b 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR b 245 " --> pdb=" O TYR b 234 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR b 52 " --> pdb=" O LYS b 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS b 73 " --> pdb=" O THR b 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS b 54 " --> pdb=" O ASP b 71 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU b 140 " --> pdb=" O THR b 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE b 204 " --> pdb=" O TYR b 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL b 171 " --> pdb=" O ILE b 204 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 185 through 186 Processing sheet with id=153, first strand: chain 'c' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP c 38 " --> pdb=" O LEU c 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU c 226 " --> pdb=" O ASP c 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER c 40 " --> pdb=" O LEU c 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR c 228 " --> pdb=" O SER c 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU c 226 " --> pdb=" O LEU c 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU c 253 " --> pdb=" O LEU c 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR c 228 " --> pdb=" O THR c 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR c 251 " --> pdb=" O THR c 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL c 230 " --> pdb=" O THR c 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR c 249 " --> pdb=" O VAL c 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE c 232 " --> pdb=" O GLU c 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU c 247 " --> pdb=" O ILE c 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR c 234 " --> pdb=" O TYR c 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR c 245 " --> pdb=" O TYR c 234 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR c 52 " --> pdb=" O LYS c 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS c 73 " --> pdb=" O THR c 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS c 54 " --> pdb=" O ASP c 71 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU c 140 " --> pdb=" O THR c 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE c 204 " --> pdb=" O TYR c 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL c 171 " --> pdb=" O ILE c 204 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 185 through 186 Processing sheet with id=157, first strand: chain 'd' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP d 38 " --> pdb=" O LEU d 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU d 226 " --> pdb=" O ASP d 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER d 40 " --> pdb=" O LEU d 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR d 228 " --> pdb=" O SER d 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU d 226 " --> pdb=" O LEU d 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU d 253 " --> pdb=" O LEU d 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR d 228 " --> pdb=" O THR d 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR d 251 " --> pdb=" O THR d 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL d 230 " --> pdb=" O THR d 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR d 249 " --> pdb=" O VAL d 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE d 232 " --> pdb=" O GLU d 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU d 247 " --> pdb=" O ILE d 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR d 234 " --> pdb=" O TYR d 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR d 245 " --> pdb=" O TYR d 234 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR d 52 " --> pdb=" O LYS d 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS d 73 " --> pdb=" O THR d 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS d 54 " --> pdb=" O ASP d 71 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU d 140 " --> pdb=" O THR d 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE d 204 " --> pdb=" O TYR d 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL d 171 " --> pdb=" O ILE d 204 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 185 through 186 Processing sheet with id=161, first strand: chain 'e' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP e 38 " --> pdb=" O LEU e 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU e 226 " --> pdb=" O ASP e 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER e 40 " --> pdb=" O LEU e 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR e 228 " --> pdb=" O SER e 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU e 226 " --> pdb=" O LEU e 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU e 253 " --> pdb=" O LEU e 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR e 228 " --> pdb=" O THR e 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR e 251 " --> pdb=" O THR e 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL e 230 " --> pdb=" O THR e 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR e 249 " --> pdb=" O VAL e 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE e 232 " --> pdb=" O GLU e 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU e 247 " --> pdb=" O ILE e 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR e 234 " --> pdb=" O TYR e 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR e 245 " --> pdb=" O TYR e 234 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR e 52 " --> pdb=" O LYS e 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS e 73 " --> pdb=" O THR e 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS e 54 " --> pdb=" O ASP e 71 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU e 140 " --> pdb=" O THR e 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE e 204 " --> pdb=" O TYR e 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL e 171 " --> pdb=" O ILE e 204 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 185 through 186 Processing sheet with id=165, first strand: chain 'f' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP f 38 " --> pdb=" O LEU f 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU f 226 " --> pdb=" O ASP f 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER f 40 " --> pdb=" O LEU f 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR f 228 " --> pdb=" O SER f 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU f 226 " --> pdb=" O LEU f 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU f 253 " --> pdb=" O LEU f 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR f 228 " --> pdb=" O THR f 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR f 251 " --> pdb=" O THR f 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL f 230 " --> pdb=" O THR f 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR f 249 " --> pdb=" O VAL f 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE f 232 " --> pdb=" O GLU f 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU f 247 " --> pdb=" O ILE f 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR f 234 " --> pdb=" O TYR f 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR f 245 " --> pdb=" O TYR f 234 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR f 52 " --> pdb=" O LYS f 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS f 73 " --> pdb=" O THR f 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS f 54 " --> pdb=" O ASP f 71 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU f 140 " --> pdb=" O THR f 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE f 204 " --> pdb=" O TYR f 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL f 171 " --> pdb=" O ILE f 204 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 185 through 186 Processing sheet with id=169, first strand: chain 'g' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP g 38 " --> pdb=" O LEU g 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU g 226 " --> pdb=" O ASP g 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER g 40 " --> pdb=" O LEU g 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR g 228 " --> pdb=" O SER g 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU g 226 " --> pdb=" O LEU g 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU g 253 " --> pdb=" O LEU g 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR g 228 " --> pdb=" O THR g 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR g 251 " --> pdb=" O THR g 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL g 230 " --> pdb=" O THR g 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR g 249 " --> pdb=" O VAL g 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE g 232 " --> pdb=" O GLU g 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU g 247 " --> pdb=" O ILE g 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR g 234 " --> pdb=" O TYR g 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR g 245 " --> pdb=" O TYR g 234 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR g 52 " --> pdb=" O LYS g 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS g 73 " --> pdb=" O THR g 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS g 54 " --> pdb=" O ASP g 71 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU g 140 " --> pdb=" O THR g 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE g 204 " --> pdb=" O TYR g 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL g 171 " --> pdb=" O ILE g 204 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 185 through 186 Processing sheet with id=173, first strand: chain 'h' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP h 38 " --> pdb=" O LEU h 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU h 226 " --> pdb=" O ASP h 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER h 40 " --> pdb=" O LEU h 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR h 228 " --> pdb=" O SER h 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU h 226 " --> pdb=" O LEU h 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU h 253 " --> pdb=" O LEU h 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR h 228 " --> pdb=" O THR h 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR h 251 " --> pdb=" O THR h 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL h 230 " --> pdb=" O THR h 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR h 249 " --> pdb=" O VAL h 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE h 232 " --> pdb=" O GLU h 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU h 247 " --> pdb=" O ILE h 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR h 234 " --> pdb=" O TYR h 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR h 245 " --> pdb=" O TYR h 234 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR h 52 " --> pdb=" O LYS h 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS h 73 " --> pdb=" O THR h 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS h 54 " --> pdb=" O ASP h 71 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU h 140 " --> pdb=" O THR h 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE h 204 " --> pdb=" O TYR h 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL h 171 " --> pdb=" O ILE h 204 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 185 through 186 Processing sheet with id=177, first strand: chain 'i' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP i 38 " --> pdb=" O LEU i 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU i 226 " --> pdb=" O ASP i 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER i 40 " --> pdb=" O LEU i 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR i 228 " --> pdb=" O SER i 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU i 226 " --> pdb=" O LEU i 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU i 253 " --> pdb=" O LEU i 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR i 228 " --> pdb=" O THR i 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR i 251 " --> pdb=" O THR i 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL i 230 " --> pdb=" O THR i 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR i 249 " --> pdb=" O VAL i 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE i 232 " --> pdb=" O GLU i 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU i 247 " --> pdb=" O ILE i 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR i 234 " --> pdb=" O TYR i 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR i 245 " --> pdb=" O TYR i 234 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR i 52 " --> pdb=" O LYS i 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS i 73 " --> pdb=" O THR i 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS i 54 " --> pdb=" O ASP i 71 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU i 140 " --> pdb=" O THR i 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE i 204 " --> pdb=" O TYR i 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL i 171 " --> pdb=" O ILE i 204 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 185 through 186 Processing sheet with id=181, first strand: chain 'j' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP j 38 " --> pdb=" O LEU j 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU j 226 " --> pdb=" O ASP j 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER j 40 " --> pdb=" O LEU j 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR j 228 " --> pdb=" O SER j 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU j 226 " --> pdb=" O LEU j 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU j 253 " --> pdb=" O LEU j 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR j 228 " --> pdb=" O THR j 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR j 251 " --> pdb=" O THR j 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL j 230 " --> pdb=" O THR j 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR j 249 " --> pdb=" O VAL j 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE j 232 " --> pdb=" O GLU j 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU j 247 " --> pdb=" O ILE j 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR j 234 " --> pdb=" O TYR j 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR j 245 " --> pdb=" O TYR j 234 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR j 52 " --> pdb=" O LYS j 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS j 73 " --> pdb=" O THR j 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS j 54 " --> pdb=" O ASP j 71 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU j 140 " --> pdb=" O THR j 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE j 204 " --> pdb=" O TYR j 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL j 171 " --> pdb=" O ILE j 204 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 185 through 186 Processing sheet with id=185, first strand: chain 'k' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP k 38 " --> pdb=" O LEU k 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU k 226 " --> pdb=" O ASP k 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER k 40 " --> pdb=" O LEU k 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR k 228 " --> pdb=" O SER k 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU k 226 " --> pdb=" O LEU k 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU k 253 " --> pdb=" O LEU k 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR k 228 " --> pdb=" O THR k 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR k 251 " --> pdb=" O THR k 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL k 230 " --> pdb=" O THR k 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR k 249 " --> pdb=" O VAL k 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE k 232 " --> pdb=" O GLU k 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU k 247 " --> pdb=" O ILE k 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR k 234 " --> pdb=" O TYR k 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR k 245 " --> pdb=" O TYR k 234 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR k 52 " --> pdb=" O LYS k 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS k 73 " --> pdb=" O THR k 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS k 54 " --> pdb=" O ASP k 71 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU k 140 " --> pdb=" O THR k 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE k 204 " --> pdb=" O TYR k 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL k 171 " --> pdb=" O ILE k 204 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 185 through 186 Processing sheet with id=189, first strand: chain 'l' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP l 38 " --> pdb=" O LEU l 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU l 226 " --> pdb=" O ASP l 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER l 40 " --> pdb=" O LEU l 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR l 228 " --> pdb=" O SER l 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU l 226 " --> pdb=" O LEU l 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU l 253 " --> pdb=" O LEU l 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR l 228 " --> pdb=" O THR l 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR l 251 " --> pdb=" O THR l 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL l 230 " --> pdb=" O THR l 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR l 249 " --> pdb=" O VAL l 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE l 232 " --> pdb=" O GLU l 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU l 247 " --> pdb=" O ILE l 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR l 234 " --> pdb=" O TYR l 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR l 245 " --> pdb=" O TYR l 234 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR l 52 " --> pdb=" O LYS l 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS l 73 " --> pdb=" O THR l 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS l 54 " --> pdb=" O ASP l 71 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU l 140 " --> pdb=" O THR l 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE l 204 " --> pdb=" O TYR l 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL l 171 " --> pdb=" O ILE l 204 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 185 through 186 Processing sheet with id=193, first strand: chain 'm' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP m 38 " --> pdb=" O LEU m 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU m 226 " --> pdb=" O ASP m 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER m 40 " --> pdb=" O LEU m 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR m 228 " --> pdb=" O SER m 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU m 226 " --> pdb=" O LEU m 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU m 253 " --> pdb=" O LEU m 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR m 228 " --> pdb=" O THR m 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR m 251 " --> pdb=" O THR m 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL m 230 " --> pdb=" O THR m 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR m 249 " --> pdb=" O VAL m 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE m 232 " --> pdb=" O GLU m 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU m 247 " --> pdb=" O ILE m 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR m 234 " --> pdb=" O TYR m 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR m 245 " --> pdb=" O TYR m 234 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR m 52 " --> pdb=" O LYS m 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS m 73 " --> pdb=" O THR m 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS m 54 " --> pdb=" O ASP m 71 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU m 140 " --> pdb=" O THR m 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE m 204 " --> pdb=" O TYR m 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL m 171 " --> pdb=" O ILE m 204 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 185 through 186 Processing sheet with id=197, first strand: chain 'n' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP n 38 " --> pdb=" O LEU n 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU n 226 " --> pdb=" O ASP n 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER n 40 " --> pdb=" O LEU n 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR n 228 " --> pdb=" O SER n 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU n 226 " --> pdb=" O LEU n 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU n 253 " --> pdb=" O LEU n 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR n 228 " --> pdb=" O THR n 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR n 251 " --> pdb=" O THR n 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL n 230 " --> pdb=" O THR n 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR n 249 " --> pdb=" O VAL n 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE n 232 " --> pdb=" O GLU n 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU n 247 " --> pdb=" O ILE n 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR n 234 " --> pdb=" O TYR n 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR n 245 " --> pdb=" O TYR n 234 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR n 52 " --> pdb=" O LYS n 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS n 73 " --> pdb=" O THR n 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS n 54 " --> pdb=" O ASP n 71 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU n 140 " --> pdb=" O THR n 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE n 204 " --> pdb=" O TYR n 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL n 171 " --> pdb=" O ILE n 204 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 185 through 186 Processing sheet with id=201, first strand: chain 'o' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP o 38 " --> pdb=" O LEU o 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU o 226 " --> pdb=" O ASP o 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER o 40 " --> pdb=" O LEU o 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR o 228 " --> pdb=" O SER o 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU o 226 " --> pdb=" O LEU o 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU o 253 " --> pdb=" O LEU o 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR o 228 " --> pdb=" O THR o 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR o 251 " --> pdb=" O THR o 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL o 230 " --> pdb=" O THR o 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR o 249 " --> pdb=" O VAL o 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE o 232 " --> pdb=" O GLU o 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU o 247 " --> pdb=" O ILE o 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR o 234 " --> pdb=" O TYR o 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR o 245 " --> pdb=" O TYR o 234 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR o 52 " --> pdb=" O LYS o 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS o 73 " --> pdb=" O THR o 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS o 54 " --> pdb=" O ASP o 71 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU o 140 " --> pdb=" O THR o 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE o 204 " --> pdb=" O TYR o 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL o 171 " --> pdb=" O ILE o 204 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 185 through 186 Processing sheet with id=205, first strand: chain 'p' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP p 38 " --> pdb=" O LEU p 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU p 226 " --> pdb=" O ASP p 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER p 40 " --> pdb=" O LEU p 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR p 228 " --> pdb=" O SER p 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU p 226 " --> pdb=" O LEU p 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU p 253 " --> pdb=" O LEU p 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR p 228 " --> pdb=" O THR p 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR p 251 " --> pdb=" O THR p 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL p 230 " --> pdb=" O THR p 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR p 249 " --> pdb=" O VAL p 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE p 232 " --> pdb=" O GLU p 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU p 247 " --> pdb=" O ILE p 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR p 234 " --> pdb=" O TYR p 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR p 245 " --> pdb=" O TYR p 234 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR p 52 " --> pdb=" O LYS p 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS p 73 " --> pdb=" O THR p 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS p 54 " --> pdb=" O ASP p 71 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU p 140 " --> pdb=" O THR p 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE p 204 " --> pdb=" O TYR p 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL p 171 " --> pdb=" O ILE p 204 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 185 through 186 Processing sheet with id=209, first strand: chain 'q' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP q 38 " --> pdb=" O LEU q 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU q 226 " --> pdb=" O ASP q 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER q 40 " --> pdb=" O LEU q 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR q 228 " --> pdb=" O SER q 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU q 226 " --> pdb=" O LEU q 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU q 253 " --> pdb=" O LEU q 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR q 228 " --> pdb=" O THR q 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR q 251 " --> pdb=" O THR q 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL q 230 " --> pdb=" O THR q 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR q 249 " --> pdb=" O VAL q 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE q 232 " --> pdb=" O GLU q 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU q 247 " --> pdb=" O ILE q 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR q 234 " --> pdb=" O TYR q 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR q 245 " --> pdb=" O TYR q 234 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR q 52 " --> pdb=" O LYS q 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS q 73 " --> pdb=" O THR q 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS q 54 " --> pdb=" O ASP q 71 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU q 140 " --> pdb=" O THR q 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE q 204 " --> pdb=" O TYR q 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL q 171 " --> pdb=" O ILE q 204 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 185 through 186 Processing sheet with id=213, first strand: chain 'r' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP r 38 " --> pdb=" O LEU r 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU r 226 " --> pdb=" O ASP r 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER r 40 " --> pdb=" O LEU r 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR r 228 " --> pdb=" O SER r 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU r 226 " --> pdb=" O LEU r 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU r 253 " --> pdb=" O LEU r 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR r 228 " --> pdb=" O THR r 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR r 251 " --> pdb=" O THR r 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL r 230 " --> pdb=" O THR r 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR r 249 " --> pdb=" O VAL r 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE r 232 " --> pdb=" O GLU r 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU r 247 " --> pdb=" O ILE r 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR r 234 " --> pdb=" O TYR r 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR r 245 " --> pdb=" O TYR r 234 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR r 52 " --> pdb=" O LYS r 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS r 73 " --> pdb=" O THR r 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS r 54 " --> pdb=" O ASP r 71 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU r 140 " --> pdb=" O THR r 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE r 204 " --> pdb=" O TYR r 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL r 171 " --> pdb=" O ILE r 204 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 185 through 186 Processing sheet with id=217, first strand: chain 's' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP s 38 " --> pdb=" O LEU s 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU s 226 " --> pdb=" O ASP s 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER s 40 " --> pdb=" O LEU s 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR s 228 " --> pdb=" O SER s 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU s 226 " --> pdb=" O LEU s 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU s 253 " --> pdb=" O LEU s 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR s 228 " --> pdb=" O THR s 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR s 251 " --> pdb=" O THR s 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL s 230 " --> pdb=" O THR s 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR s 249 " --> pdb=" O VAL s 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE s 232 " --> pdb=" O GLU s 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU s 247 " --> pdb=" O ILE s 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR s 234 " --> pdb=" O TYR s 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR s 245 " --> pdb=" O TYR s 234 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR s 52 " --> pdb=" O LYS s 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS s 73 " --> pdb=" O THR s 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS s 54 " --> pdb=" O ASP s 71 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU s 140 " --> pdb=" O THR s 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE s 204 " --> pdb=" O TYR s 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL s 171 " --> pdb=" O ILE s 204 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 185 through 186 Processing sheet with id=221, first strand: chain 't' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP t 38 " --> pdb=" O LEU t 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU t 226 " --> pdb=" O ASP t 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER t 40 " --> pdb=" O LEU t 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR t 228 " --> pdb=" O SER t 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU t 226 " --> pdb=" O LEU t 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU t 253 " --> pdb=" O LEU t 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR t 228 " --> pdb=" O THR t 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR t 251 " --> pdb=" O THR t 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL t 230 " --> pdb=" O THR t 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR t 249 " --> pdb=" O VAL t 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE t 232 " --> pdb=" O GLU t 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU t 247 " --> pdb=" O ILE t 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR t 234 " --> pdb=" O TYR t 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR t 245 " --> pdb=" O TYR t 234 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR t 52 " --> pdb=" O LYS t 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS t 73 " --> pdb=" O THR t 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS t 54 " --> pdb=" O ASP t 71 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU t 140 " --> pdb=" O THR t 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE t 204 " --> pdb=" O TYR t 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL t 171 " --> pdb=" O ILE t 204 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 185 through 186 Processing sheet with id=225, first strand: chain 'u' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP u 38 " --> pdb=" O LEU u 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU u 226 " --> pdb=" O ASP u 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER u 40 " --> pdb=" O LEU u 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR u 228 " --> pdb=" O SER u 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU u 226 " --> pdb=" O LEU u 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU u 253 " --> pdb=" O LEU u 226 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N THR u 228 " --> pdb=" O THR u 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR u 251 " --> pdb=" O THR u 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL u 230 " --> pdb=" O THR u 249 " (cutoff:3.500A) removed outlier: 8.449A pdb=" N THR u 249 " --> pdb=" O VAL u 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE u 232 " --> pdb=" O GLU u 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU u 247 " --> pdb=" O ILE u 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR u 234 " --> pdb=" O TYR u 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR u 245 " --> pdb=" O TYR u 234 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR u 52 " --> pdb=" O LYS u 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS u 73 " --> pdb=" O THR u 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS u 54 " --> pdb=" O ASP u 71 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU u 140 " --> pdb=" O THR u 264 " (cutoff:3.500A) removed outlier: 8.243A pdb=" N ILE u 204 " --> pdb=" O TYR u 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL u 171 " --> pdb=" O ILE u 204 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 185 through 186 Processing sheet with id=229, first strand: chain 'v' and resid 38 through 40 removed outlier: 6.398A pdb=" N ASP v 38 " --> pdb=" O LEU v 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU v 226 " --> pdb=" O ASP v 38 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N SER v 40 " --> pdb=" O LEU v 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR v 228 " --> pdb=" O SER v 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU v 226 " --> pdb=" O LEU v 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU v 253 " --> pdb=" O LEU v 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR v 228 " --> pdb=" O THR v 251 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N THR v 251 " --> pdb=" O THR v 228 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N VAL v 230 " --> pdb=" O THR v 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR v 249 " --> pdb=" O VAL v 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE v 232 " --> pdb=" O GLU v 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU v 247 " --> pdb=" O ILE v 232 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N TYR v 234 " --> pdb=" O TYR v 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR v 245 " --> pdb=" O TYR v 234 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 49 through 57 removed outlier: 7.023A pdb=" N THR v 52 " --> pdb=" O LYS v 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS v 73 " --> pdb=" O THR v 52 " (cutoff:3.500A) removed outlier: 4.789A pdb=" N HIS v 54 " --> pdb=" O ASP v 71 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU v 140 " --> pdb=" O THR v 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE v 204 " --> pdb=" O TYR v 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL v 171 " --> pdb=" O ILE v 204 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 185 through 186 Processing sheet with id=233, first strand: chain 'w' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP w 38 " --> pdb=" O LEU w 224 " (cutoff:3.500A) removed outlier: 7.360A pdb=" N LEU w 226 " --> pdb=" O ASP w 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER w 40 " --> pdb=" O LEU w 226 " (cutoff:3.500A) removed outlier: 7.618A pdb=" N THR w 228 " --> pdb=" O SER w 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU w 226 " --> pdb=" O LEU w 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU w 253 " --> pdb=" O LEU w 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR w 228 " --> pdb=" O THR w 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR w 251 " --> pdb=" O THR w 228 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL w 230 " --> pdb=" O THR w 249 " (cutoff:3.500A) removed outlier: 8.448A pdb=" N THR w 249 " --> pdb=" O VAL w 230 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE w 232 " --> pdb=" O GLU w 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU w 247 " --> pdb=" O ILE w 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR w 234 " --> pdb=" O TYR w 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR w 245 " --> pdb=" O TYR w 234 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR w 52 " --> pdb=" O LYS w 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS w 73 " --> pdb=" O THR w 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS w 54 " --> pdb=" O ASP w 71 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU w 140 " --> pdb=" O THR w 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE w 204 " --> pdb=" O TYR w 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL w 171 " --> pdb=" O ILE w 204 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 185 through 186 Processing sheet with id=237, first strand: chain 'x' and resid 38 through 40 removed outlier: 6.397A pdb=" N ASP x 38 " --> pdb=" O LEU x 224 " (cutoff:3.500A) removed outlier: 7.359A pdb=" N LEU x 226 " --> pdb=" O ASP x 38 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N SER x 40 " --> pdb=" O LEU x 226 " (cutoff:3.500A) removed outlier: 7.617A pdb=" N THR x 228 " --> pdb=" O SER x 40 " (cutoff:3.500A) removed outlier: 10.357A pdb=" N LEU x 226 " --> pdb=" O LEU x 253 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N LEU x 253 " --> pdb=" O LEU x 226 " (cutoff:3.500A) removed outlier: 9.627A pdb=" N THR x 228 " --> pdb=" O THR x 251 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N THR x 251 " --> pdb=" O THR x 228 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N VAL x 230 " --> pdb=" O THR x 249 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N THR x 249 " --> pdb=" O VAL x 230 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N ILE x 232 " --> pdb=" O GLU x 247 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N GLU x 247 " --> pdb=" O ILE x 232 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR x 234 " --> pdb=" O TYR x 245 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N TYR x 245 " --> pdb=" O TYR x 234 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 49 through 57 removed outlier: 7.024A pdb=" N THR x 52 " --> pdb=" O LYS x 73 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N LYS x 73 " --> pdb=" O THR x 52 " (cutoff:3.500A) removed outlier: 4.790A pdb=" N HIS x 54 " --> pdb=" O ASP x 71 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 140 through 141 removed outlier: 7.140A pdb=" N LEU x 140 " --> pdb=" O THR x 264 " (cutoff:3.500A) removed outlier: 8.242A pdb=" N ILE x 204 " --> pdb=" O TYR x 169 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N VAL x 171 " --> pdb=" O ILE x 204 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 185 through 186 5340 hydrogen bonds defined for protein. 14760 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: 65.70 Time building geometry restraints manager: 37.13 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: 41412 1.34 - 1.46: 21444 1.46 - 1.57: 60744 1.57 - 1.69: 0 1.69 - 1.81: 420 Bond restraints: 124020 Sorted by residual: bond pdb=" C TYR a 189 " pdb=" N PRO a 190 " ideal model delta sigma weight residual 1.330 1.351 -0.021 1.22e-02 6.72e+03 2.82e+00 bond pdb=" C TYR 5 189 " pdb=" N PRO 5 190 " ideal model delta sigma weight residual 1.330 1.351 -0.021 1.22e-02 6.72e+03 2.82e+00 bond pdb=" C TYR Q 189 " pdb=" N PRO Q 190 " ideal model delta sigma weight residual 1.330 1.351 -0.021 1.22e-02 6.72e+03 2.82e+00 bond pdb=" C TYR B 189 " pdb=" N PRO B 190 " ideal model delta sigma weight residual 1.330 1.351 -0.021 1.22e-02 6.72e+03 2.82e+00 bond pdb=" C TYR k 189 " pdb=" N PRO k 190 " ideal model delta sigma weight residual 1.330 1.351 -0.021 1.22e-02 6.72e+03 2.82e+00 ... (remaining 124015 not shown) Histogram of bond angle deviations from ideal: 100.30 - 107.09: 4944 107.09 - 113.89: 70176 113.89 - 120.68: 49860 120.68 - 127.47: 42612 127.47 - 134.26: 1608 Bond angle restraints: 169200 Sorted by residual: angle pdb=" CA GLU 2 176 " pdb=" CB GLU 2 176 " pdb=" CG GLU 2 176 " ideal model delta sigma weight residual 114.10 121.66 -7.56 2.00e+00 2.50e-01 1.43e+01 angle pdb=" CA GLU r 176 " pdb=" CB GLU r 176 " pdb=" CG GLU r 176 " ideal model delta sigma weight residual 114.10 121.66 -7.56 2.00e+00 2.50e-01 1.43e+01 angle pdb=" CA GLU N 176 " pdb=" CB GLU N 176 " pdb=" CG GLU N 176 " ideal model delta sigma weight residual 114.10 121.66 -7.56 2.00e+00 2.50e-01 1.43e+01 angle pdb=" CA GLU S 176 " pdb=" CB GLU S 176 " pdb=" CG GLU S 176 " ideal model delta sigma weight residual 114.10 121.66 -7.56 2.00e+00 2.50e-01 1.43e+01 angle pdb=" CA GLU I 176 " pdb=" CB GLU I 176 " pdb=" CG GLU I 176 " ideal model delta sigma weight residual 114.10 121.66 -7.56 2.00e+00 2.50e-01 1.43e+01 ... (remaining 169195 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.89: 63648 11.89 - 23.77: 7512 23.77 - 35.66: 2280 35.66 - 47.55: 960 47.55 - 59.43: 180 Dihedral angle restraints: 74580 sinusoidal: 28620 harmonic: 45960 Sorted by residual: dihedral pdb=" CA MET u 250 " pdb=" C MET u 250 " pdb=" N THR u 251 " pdb=" CA THR u 251 " ideal model delta harmonic sigma weight residual 180.00 159.39 20.61 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA MET V 250 " pdb=" C MET V 250 " pdb=" N THR V 251 " pdb=" CA THR V 251 " ideal model delta harmonic sigma weight residual 180.00 159.39 20.61 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA MET 0 250 " pdb=" C MET 0 250 " pdb=" N THR 0 251 " pdb=" CA THR 0 251 " ideal model delta harmonic sigma weight residual 180.00 159.39 20.61 0 5.00e+00 4.00e-02 1.70e+01 ... (remaining 74577 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 13920 0.053 - 0.105: 4452 0.105 - 0.158: 816 0.158 - 0.210: 312 0.210 - 0.263: 60 Chirality restraints: 19560 Sorted by residual: chirality pdb=" CB THR g 83 " pdb=" CA THR g 83 " pdb=" OG1 THR g 83 " pdb=" CG2 THR g 83 " both_signs ideal model delta sigma weight residual False 2.55 2.29 0.26 2.00e-01 2.50e+01 1.73e+00 chirality pdb=" CB THR M 83 " pdb=" CA THR M 83 " pdb=" OG1 THR M 83 " pdb=" CG2 THR M 83 " both_signs ideal model delta sigma weight residual False 2.55 2.29 0.26 2.00e-01 2.50e+01 1.73e+00 chirality pdb=" CB THR 1 83 " pdb=" CA THR 1 83 " pdb=" OG1 THR 1 83 " pdb=" CG2 THR 1 83 " both_signs ideal model delta sigma weight residual False 2.55 2.29 0.26 2.00e-01 2.50e+01 1.73e+00 ... (remaining 19557 not shown) Planarity restraints: 22260 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP m 102 " -0.035 5.00e-02 4.00e+02 5.23e-02 4.38e+00 pdb=" N PRO m 103 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO m 103 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO m 103 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP 7 102 " -0.035 5.00e-02 4.00e+02 5.23e-02 4.38e+00 pdb=" N PRO 7 103 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO 7 103 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO 7 103 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP D 102 " -0.035 5.00e-02 4.00e+02 5.23e-02 4.38e+00 pdb=" N PRO D 103 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO D 103 " -0.025 5.00e-02 4.00e+02 pdb=" CD PRO D 103 " -0.030 5.00e-02 4.00e+02 ... (remaining 22257 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.80: 32772 2.80 - 3.32: 103356 3.32 - 3.85: 225036 3.85 - 4.37: 264048 4.37 - 4.90: 438156 Nonbonded interactions: 1063368 Sorted by model distance: nonbonded pdb=" O SER M 59 " pdb=" OH TYR k 123 " model vdw 2.271 2.440 nonbonded pdb=" OH TYR L 123 " pdb=" O SER b 59 " model vdw 2.271 2.440 nonbonded pdb=" O SER C 59 " pdb=" OH TYR f 123 " model vdw 2.271 2.440 nonbonded pdb=" OH TYR a 123 " pdb=" O SER l 59 " model vdw 2.271 2.440 nonbonded pdb=" OH TYR G 123 " pdb=" O SER 6 59 " model vdw 2.271 2.440 ... (remaining 1063363 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 1.690 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: 0.070 Extract box with map and model: 14.060 Check model and map are aligned: 1.270 Set scattering table: 0.790 Process input model: 251.580 Find NCS groups from input model: 6.330 Set up NCS constraints: 1.620 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 288.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8377 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 : 0.007 0.054 124020 Z= 0.465 Angle : 0.915 9.146 169200 Z= 0.527 Chirality : 0.057 0.263 19560 Planarity : 0.005 0.052 22260 Dihedral : 12.855 59.434 44940 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 3.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 0.00 % Allowed : 9.72 % Favored : 90.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.48 (0.06), residues: 15780 helix: -3.50 (0.04), residues: 5280 sheet: 0.33 (0.08), residues: 4260 loop : -1.14 (0.07), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP V 101 HIS 0.004 0.001 HIS E 194 PHE 0.017 0.003 PHE I 82 TYR 0.012 0.003 TYR k 178 ARG 0.005 0.001 ARG u 218 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1872 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1872 time to evaluate : 9.945 Fit side-chains REVERT: B 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8361 (tpm170) REVERT: C 155 GLN cc_start: 0.8552 (mt0) cc_final: 0.8324 (mt0) REVERT: C 248 GLU cc_start: 0.8429 (tt0) cc_final: 0.8206 (tt0) REVERT: D 43 ASN cc_start: 0.8351 (m-40) cc_final: 0.8088 (m-40) REVERT: D 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8558 (ttpt) REVERT: G 29 ARG cc_start: 0.8575 (tpm170) cc_final: 0.8361 (tpm170) REVERT: H 155 GLN cc_start: 0.8551 (mt0) cc_final: 0.8322 (mt0) REVERT: H 248 GLU cc_start: 0.8432 (tt0) cc_final: 0.8206 (tt0) REVERT: I 43 ASN cc_start: 0.8350 (m-40) cc_final: 0.8089 (m-40) REVERT: I 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8563 (ttpt) REVERT: L 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8363 (tpm170) REVERT: M 155 GLN cc_start: 0.8553 (mt0) cc_final: 0.8324 (mt0) REVERT: M 248 GLU cc_start: 0.8427 (tt0) cc_final: 0.8207 (tt0) REVERT: N 43 ASN cc_start: 0.8350 (m-40) cc_final: 0.8089 (m-40) REVERT: N 110 LYS cc_start: 0.8788 (ttmt) cc_final: 0.8560 (ttpt) REVERT: Q 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8365 (tpm170) REVERT: R 155 GLN cc_start: 0.8549 (mt0) cc_final: 0.8322 (mt0) REVERT: R 248 GLU cc_start: 0.8433 (tt0) cc_final: 0.8210 (tt0) REVERT: S 43 ASN cc_start: 0.8353 (m-40) cc_final: 0.8090 (m-40) REVERT: S 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8560 (ttpt) REVERT: V 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8363 (tpm170) REVERT: W 155 GLN cc_start: 0.8553 (mt0) cc_final: 0.8324 (mt0) REVERT: W 248 GLU cc_start: 0.8427 (tt0) cc_final: 0.8207 (tt0) REVERT: X 43 ASN cc_start: 0.8350 (m-40) cc_final: 0.8089 (m-40) REVERT: X 110 LYS cc_start: 0.8788 (ttmt) cc_final: 0.8560 (ttpt) REVERT: 0 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8365 (tpm170) REVERT: 1 155 GLN cc_start: 0.8549 (mt0) cc_final: 0.8322 (mt0) REVERT: 1 248 GLU cc_start: 0.8433 (tt0) cc_final: 0.8210 (tt0) REVERT: 2 43 ASN cc_start: 0.8353 (m-40) cc_final: 0.8090 (m-40) REVERT: 2 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8560 (ttpt) REVERT: 5 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8361 (tpm170) REVERT: 6 155 GLN cc_start: 0.8552 (mt0) cc_final: 0.8324 (mt0) REVERT: 6 248 GLU cc_start: 0.8429 (tt0) cc_final: 0.8206 (tt0) REVERT: 7 43 ASN cc_start: 0.8351 (m-40) cc_final: 0.8088 (m-40) REVERT: 7 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8558 (ttpt) REVERT: a 29 ARG cc_start: 0.8575 (tpm170) cc_final: 0.8361 (tpm170) REVERT: b 155 GLN cc_start: 0.8551 (mt0) cc_final: 0.8322 (mt0) REVERT: b 248 GLU cc_start: 0.8432 (tt0) cc_final: 0.8206 (tt0) REVERT: c 43 ASN cc_start: 0.8350 (m-40) cc_final: 0.8089 (m-40) REVERT: c 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8563 (ttpt) REVERT: f 29 ARG cc_start: 0.8575 (tpm170) cc_final: 0.8361 (tpm170) REVERT: g 155 GLN cc_start: 0.8551 (mt0) cc_final: 0.8322 (mt0) REVERT: g 248 GLU cc_start: 0.8432 (tt0) cc_final: 0.8206 (tt0) REVERT: h 43 ASN cc_start: 0.8350 (m-40) cc_final: 0.8089 (m-40) REVERT: h 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8563 (ttpt) REVERT: k 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8361 (tpm170) REVERT: l 155 GLN cc_start: 0.8552 (mt0) cc_final: 0.8324 (mt0) REVERT: l 248 GLU cc_start: 0.8429 (tt0) cc_final: 0.8206 (tt0) REVERT: m 43 ASN cc_start: 0.8351 (m-40) cc_final: 0.8088 (m-40) REVERT: m 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8558 (ttpt) REVERT: p 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8365 (tpm170) REVERT: q 155 GLN cc_start: 0.8549 (mt0) cc_final: 0.8322 (mt0) REVERT: q 248 GLU cc_start: 0.8433 (tt0) cc_final: 0.8210 (tt0) REVERT: r 43 ASN cc_start: 0.8353 (m-40) cc_final: 0.8090 (m-40) REVERT: r 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8560 (ttpt) REVERT: u 29 ARG cc_start: 0.8574 (tpm170) cc_final: 0.8363 (tpm170) REVERT: v 155 GLN cc_start: 0.8553 (mt0) cc_final: 0.8324 (mt0) REVERT: v 248 GLU cc_start: 0.8427 (tt0) cc_final: 0.8207 (tt0) REVERT: w 43 ASN cc_start: 0.8350 (m-40) cc_final: 0.8089 (m-40) REVERT: w 110 LYS cc_start: 0.8788 (ttmt) cc_final: 0.8560 (ttpt) outliers start: 0 outliers final: 0 residues processed: 1872 average time/residue: 2.2561 time to fit residues: 5607.9078 Evaluate side-chains 1368 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1368 time to evaluate : 9.889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 7.9990 chunk 1182 optimal weight: 10.0000 chunk 656 optimal weight: 8.9990 chunk 403 optimal weight: 7.9990 chunk 797 optimal weight: 5.9990 chunk 631 optimal weight: 8.9990 chunk 1222 optimal weight: 0.9990 chunk 473 optimal weight: 0.9990 chunk 743 optimal weight: 6.9990 chunk 910 optimal weight: 0.9990 chunk 1416 optimal weight: 8.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 HIS A 187 HIS A 196 ASN B 30 HIS B 187 HIS C 30 HIS C 187 HIS C 196 ASN D 155 GLN D 187 HIS E 30 HIS E 225 GLN F 30 HIS F 187 HIS F 196 ASN G 30 HIS G 155 GLN G 187 HIS H 30 HIS H 196 ASN I 187 HIS J 30 HIS J 187 HIS J 225 GLN K 30 HIS K 187 HIS K 196 ASN L 30 HIS L 187 HIS M 30 HIS M 187 HIS M 196 ASN N 187 HIS O 30 HIS O 225 GLN P 30 HIS P 187 HIS P 196 ASN Q 30 HIS Q 155 GLN Q 187 HIS R 30 HIS R 196 ASN S 187 HIS T 30 HIS T 187 HIS T 225 GLN U 30 HIS U 187 HIS U 196 ASN V 30 HIS V 155 GLN V 187 HIS W 30 HIS W 196 ASN Y 30 HIS Y 225 GLN Z 30 HIS Z 187 HIS Z 196 ASN 0 30 HIS 0 187 HIS 1 30 HIS 1 196 ASN 2 155 GLN 3 30 HIS 3 187 HIS 3 225 GLN 4 30 HIS 4 187 HIS 4 196 ASN 5 30 HIS 5 187 HIS 6 30 HIS 6 196 ASN 7 155 GLN 8 30 HIS 8 187 HIS 8 225 GLN 9 30 HIS 9 187 HIS 9 196 ASN a 30 HIS a 155 GLN a 187 HIS b 30 HIS b 196 ASN d 30 HIS d 225 GLN e 30 HIS e 187 HIS e 196 ASN f 30 HIS f 155 GLN f 187 HIS g 30 HIS g 196 ASN h 187 HIS i 30 HIS i 187 HIS i 225 GLN j 30 HIS j 187 HIS j 196 ASN k 30 HIS k 187 HIS l 30 HIS l 196 ASN m 187 HIS n 30 HIS n 187 HIS n 225 GLN o 30 HIS o 187 HIS o 196 ASN p 30 HIS p 187 HIS q 30 HIS q 196 ASN r 155 GLN r 187 HIS s 30 HIS s 225 GLN t 30 HIS t 187 HIS t 196 ASN u 30 HIS u 187 HIS v 30 HIS v 196 ASN w 155 GLN w 187 HIS x 30 HIS x 225 GLN Total number of N/Q/H flips: 134 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8424 moved from start: 0.1690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 124020 Z= 0.269 Angle : 0.594 7.477 169200 Z= 0.309 Chirality : 0.045 0.135 19560 Planarity : 0.004 0.033 22260 Dihedral : 5.092 19.544 17400 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.21 % Favored : 97.79 % Rotamer: Outliers : 3.61 % Allowed : 12.31 % Favored : 84.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.08 (0.06), residues: 15780 helix: 0.09 (0.06), residues: 5280 sheet: 0.76 (0.08), residues: 3900 loop : -0.27 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 101 HIS 0.005 0.001 HIS g 30 PHE 0.014 0.002 PHE 0 82 TYR 0.008 0.001 TYR c 123 ARG 0.005 0.001 ARG 1 35 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1866 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 468 poor density : 1398 time to evaluate : 9.430 Fit side-chains REVERT: A 160 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7900 (mt) REVERT: A 196 ASN cc_start: 0.8192 (OUTLIER) cc_final: 0.7769 (m110) REVERT: B 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8348 (tpm170) REVERT: C 248 GLU cc_start: 0.8362 (tt0) cc_final: 0.8157 (tt0) REVERT: D 110 LYS cc_start: 0.8791 (ttmt) cc_final: 0.8586 (ttpt) REVERT: E 202 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6816 (mm-30) REVERT: F 160 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7900 (mt) REVERT: F 196 ASN cc_start: 0.8189 (OUTLIER) cc_final: 0.7768 (m110) REVERT: G 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8350 (tpm170) REVERT: H 248 GLU cc_start: 0.8363 (tt0) cc_final: 0.8157 (tt0) REVERT: I 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8590 (ttpt) REVERT: J 202 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6821 (mm-30) REVERT: K 160 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7897 (mt) REVERT: K 196 ASN cc_start: 0.8191 (OUTLIER) cc_final: 0.7768 (m110) REVERT: L 29 ARG cc_start: 0.8603 (tpm170) cc_final: 0.8350 (tpm170) REVERT: M 248 GLU cc_start: 0.8361 (tt0) cc_final: 0.8159 (tt0) REVERT: N 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8584 (ttpt) REVERT: O 202 GLU cc_start: 0.7022 (mm-30) cc_final: 0.6816 (mm-30) REVERT: P 160 LEU cc_start: 0.8179 (OUTLIER) cc_final: 0.7897 (mt) REVERT: P 196 ASN cc_start: 0.8189 (OUTLIER) cc_final: 0.7769 (m110) REVERT: Q 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8354 (tpm170) REVERT: R 248 GLU cc_start: 0.8363 (tt0) cc_final: 0.8159 (tt0) REVERT: S 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8585 (ttpt) REVERT: T 7 ASP cc_start: 0.7948 (OUTLIER) cc_final: 0.7732 (m-30) REVERT: T 202 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6817 (mm-30) REVERT: U 160 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7897 (mt) REVERT: U 196 ASN cc_start: 0.8191 (OUTLIER) cc_final: 0.7768 (m110) REVERT: V 29 ARG cc_start: 0.8603 (tpm170) cc_final: 0.8350 (tpm170) REVERT: W 248 GLU cc_start: 0.8361 (tt0) cc_final: 0.8159 (tt0) REVERT: X 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8584 (ttpt) REVERT: Y 202 GLU cc_start: 0.7022 (mm-30) cc_final: 0.6817 (mm-30) REVERT: Z 160 LEU cc_start: 0.8179 (OUTLIER) cc_final: 0.7896 (mt) REVERT: Z 196 ASN cc_start: 0.8189 (OUTLIER) cc_final: 0.7769 (m110) REVERT: 0 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8354 (tpm170) REVERT: 1 248 GLU cc_start: 0.8363 (tt0) cc_final: 0.8159 (tt0) REVERT: 2 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8585 (ttpt) REVERT: 3 7 ASP cc_start: 0.7948 (OUTLIER) cc_final: 0.7732 (m-30) REVERT: 3 202 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6817 (mm-30) REVERT: 4 160 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7900 (mt) REVERT: 4 196 ASN cc_start: 0.8192 (OUTLIER) cc_final: 0.7770 (m110) REVERT: 5 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8348 (tpm170) REVERT: 6 248 GLU cc_start: 0.8362 (tt0) cc_final: 0.8157 (tt0) REVERT: 7 110 LYS cc_start: 0.8791 (ttmt) cc_final: 0.8586 (ttpt) REVERT: 8 202 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6816 (mm-30) REVERT: 9 160 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7900 (mt) REVERT: 9 196 ASN cc_start: 0.8190 (OUTLIER) cc_final: 0.7767 (m110) REVERT: a 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8350 (tpm170) REVERT: b 248 GLU cc_start: 0.8363 (tt0) cc_final: 0.8157 (tt0) REVERT: c 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8590 (ttpt) REVERT: e 160 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7900 (mt) REVERT: e 196 ASN cc_start: 0.8189 (OUTLIER) cc_final: 0.7768 (m110) REVERT: f 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8350 (tpm170) REVERT: g 248 GLU cc_start: 0.8363 (tt0) cc_final: 0.8157 (tt0) REVERT: h 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8590 (ttpt) REVERT: i 202 GLU cc_start: 0.7021 (mm-30) cc_final: 0.6821 (mm-30) REVERT: j 160 LEU cc_start: 0.8182 (OUTLIER) cc_final: 0.7900 (mt) REVERT: j 196 ASN cc_start: 0.8192 (OUTLIER) cc_final: 0.7770 (m110) REVERT: k 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8348 (tpm170) REVERT: l 248 GLU cc_start: 0.8362 (tt0) cc_final: 0.8157 (tt0) REVERT: m 110 LYS cc_start: 0.8791 (ttmt) cc_final: 0.8586 (ttpt) REVERT: n 202 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6816 (mm-30) REVERT: o 160 LEU cc_start: 0.8179 (OUTLIER) cc_final: 0.7896 (mt) REVERT: o 196 ASN cc_start: 0.8189 (OUTLIER) cc_final: 0.7769 (m110) REVERT: p 29 ARG cc_start: 0.8601 (tpm170) cc_final: 0.8354 (tpm170) REVERT: q 248 GLU cc_start: 0.8363 (tt0) cc_final: 0.8159 (tt0) REVERT: r 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8585 (ttpt) REVERT: s 7 ASP cc_start: 0.7948 (OUTLIER) cc_final: 0.7732 (m-30) REVERT: s 202 GLU cc_start: 0.7020 (mm-30) cc_final: 0.6817 (mm-30) REVERT: t 160 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7897 (mt) REVERT: t 196 ASN cc_start: 0.8191 (OUTLIER) cc_final: 0.7768 (m110) REVERT: u 29 ARG cc_start: 0.8603 (tpm170) cc_final: 0.8350 (tpm170) REVERT: v 248 GLU cc_start: 0.8361 (tt0) cc_final: 0.8159 (tt0) REVERT: w 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8584 (ttpt) REVERT: x 202 GLU cc_start: 0.7022 (mm-30) cc_final: 0.6817 (mm-30) outliers start: 468 outliers final: 240 residues processed: 1650 average time/residue: 2.0895 time to fit residues: 4662.2850 Evaluate side-chains 1563 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 267 poor density : 1296 time to evaluate : 9.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 160 LEU Chi-restraints excluded: chain A residue 182 SER Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 196 ASN Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 196 ASN Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 182 SER Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 160 LEU Chi-restraints excluded: chain F residue 182 SER Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 196 ASN Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 196 ASN Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 59 SER Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 182 SER Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 160 LEU Chi-restraints excluded: chain K residue 182 SER Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 196 ASN Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 196 ASN Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 59 SER Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 182 SER Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 160 LEU Chi-restraints excluded: chain P residue 182 SER Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 196 ASN Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 182 SER Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 160 LEU Chi-restraints excluded: chain U residue 182 SER Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 196 ASN Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 196 ASN Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 182 SER Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 160 LEU Chi-restraints excluded: chain Z residue 182 SER Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 196 ASN Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 196 ASN Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 59 SER Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 7 ASP Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 182 SER Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 160 LEU Chi-restraints excluded: chain 4 residue 182 SER Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 196 ASN Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 196 ASN Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 59 SER Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 182 SER Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 160 LEU Chi-restraints excluded: chain 9 residue 182 SER Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 196 ASN Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 196 ASN Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 59 SER Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 182 SER Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 182 SER Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 196 ASN Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 196 ASN Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 59 SER Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 182 SER Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 182 SER Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 196 ASN Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 196 ASN Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 59 SER Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 182 SER Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 182 SER Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 196 ASN Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 59 SER Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 7 ASP Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 182 SER Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 196 ASN Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 59 SER Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 182 SER Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 6.9990 chunk 439 optimal weight: 3.9990 chunk 1179 optimal weight: 7.9990 chunk 964 optimal weight: 8.9990 chunk 390 optimal weight: 6.9990 chunk 1419 optimal weight: 6.9990 chunk 1533 optimal weight: 9.9990 chunk 1263 optimal weight: 0.9990 chunk 1407 optimal weight: 9.9990 chunk 483 optimal weight: 0.8980 chunk 1138 optimal weight: 3.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 194 HIS C 196 ASN C 225 GLN H 194 HIS H 196 ASN H 225 GLN M 194 HIS M 196 ASN M 225 GLN R 194 HIS R 196 ASN R 225 GLN W 194 HIS W 196 ASN W 225 GLN X 187 HIS 1 194 HIS 1 196 ASN 1 225 GLN 2 187 HIS 6 194 HIS 6 196 ASN 6 225 GLN 7 187 HIS b 194 HIS b 196 ASN b 225 GLN c 187 HIS g 194 HIS g 196 ASN g 225 GLN l 194 HIS l 196 ASN l 225 GLN q 194 HIS q 196 ASN q 225 GLN v 194 HIS v 196 ASN v 225 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8435 moved from start: 0.1862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 124020 Z= 0.278 Angle : 0.581 8.420 169200 Z= 0.297 Chirality : 0.045 0.136 19560 Planarity : 0.004 0.022 22260 Dihedral : 5.035 19.551 17400 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 3.68 % Allowed : 13.65 % Favored : 82.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.06 (0.07), residues: 15780 helix: 1.41 (0.07), residues: 5280 sheet: 1.04 (0.08), residues: 3900 loop : 0.01 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP F 101 HIS 0.004 0.001 HIS r 68 PHE 0.014 0.002 PHE M 82 TYR 0.007 0.001 TYR p 178 ARG 0.006 0.001 ARG H 147 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1871 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 1394 time to evaluate : 10.199 Fit side-chains REVERT: A 160 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7861 (mt) REVERT: A 246 MET cc_start: 0.8684 (mtt) cc_final: 0.8461 (mtp) REVERT: B 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8364 (tpm170) REVERT: B 147 ARG cc_start: 0.7079 (OUTLIER) cc_final: 0.6682 (mtm180) REVERT: D 109 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8719 (ttmt) REVERT: D 110 LYS cc_start: 0.8791 (ttmt) cc_final: 0.8581 (ttpt) REVERT: E 151 ASP cc_start: 0.6449 (OUTLIER) cc_final: 0.6116 (m-30) REVERT: F 160 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7860 (mt) REVERT: F 246 MET cc_start: 0.8687 (mtt) cc_final: 0.8449 (mtp) REVERT: G 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8365 (tpm170) REVERT: G 147 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6687 (mtm180) REVERT: I 109 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8713 (ttmt) REVERT: I 110 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8587 (ttpt) REVERT: J 151 ASP cc_start: 0.6439 (OUTLIER) cc_final: 0.6113 (m-30) REVERT: K 160 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7858 (mt) REVERT: K 246 MET cc_start: 0.8685 (mtt) cc_final: 0.8468 (mtp) REVERT: L 29 ARG cc_start: 0.8627 (tpm170) cc_final: 0.8365 (tpm170) REVERT: L 147 ARG cc_start: 0.7082 (OUTLIER) cc_final: 0.6686 (mtm180) REVERT: N 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8716 (ttmt) REVERT: N 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8578 (ttpt) REVERT: O 151 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6114 (m-30) REVERT: P 160 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7858 (mt) REVERT: P 246 MET cc_start: 0.8675 (mtt) cc_final: 0.8468 (mtp) REVERT: Q 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8368 (tpm170) REVERT: Q 147 ARG cc_start: 0.7087 (OUTLIER) cc_final: 0.6692 (mtm180) REVERT: S 109 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8717 (ttmt) REVERT: S 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8583 (ttpt) REVERT: T 151 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6112 (m-30) REVERT: U 160 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7858 (mt) REVERT: U 246 MET cc_start: 0.8685 (mtt) cc_final: 0.8468 (mtp) REVERT: V 29 ARG cc_start: 0.8627 (tpm170) cc_final: 0.8365 (tpm170) REVERT: V 147 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6687 (mtm180) REVERT: X 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8716 (ttmt) REVERT: X 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8579 (ttpt) REVERT: Y 151 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6114 (m-30) REVERT: Z 160 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7858 (mt) REVERT: Z 246 MET cc_start: 0.8675 (mtt) cc_final: 0.8468 (mtp) REVERT: 0 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8368 (tpm170) REVERT: 0 147 ARG cc_start: 0.7087 (OUTLIER) cc_final: 0.6691 (mtm180) REVERT: 2 109 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8717 (ttmt) REVERT: 2 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8583 (ttpt) REVERT: 3 151 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6112 (m-30) REVERT: 4 160 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7861 (mt) REVERT: 4 246 MET cc_start: 0.8684 (mtt) cc_final: 0.8461 (mtp) REVERT: 5 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8364 (tpm170) REVERT: 5 147 ARG cc_start: 0.7080 (OUTLIER) cc_final: 0.6683 (mtm180) REVERT: 7 109 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8719 (ttmt) REVERT: 7 110 LYS cc_start: 0.8791 (ttmt) cc_final: 0.8581 (ttpt) REVERT: 8 151 ASP cc_start: 0.6449 (OUTLIER) cc_final: 0.6115 (m-30) REVERT: 9 160 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7860 (mt) REVERT: 9 246 MET cc_start: 0.8687 (mtt) cc_final: 0.8449 (mtp) REVERT: a 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8365 (tpm170) REVERT: a 147 ARG cc_start: 0.7084 (OUTLIER) cc_final: 0.6687 (mtm180) REVERT: c 109 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8713 (ttmt) REVERT: c 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8587 (ttpt) REVERT: d 151 ASP cc_start: 0.6439 (OUTLIER) cc_final: 0.6113 (m-30) REVERT: e 160 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7861 (mt) REVERT: e 246 MET cc_start: 0.8687 (mtt) cc_final: 0.8449 (mtp) REVERT: f 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8365 (tpm170) REVERT: f 147 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6687 (mtm180) REVERT: h 109 LYS cc_start: 0.8957 (OUTLIER) cc_final: 0.8713 (ttmt) REVERT: h 110 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8587 (ttpt) REVERT: i 151 ASP cc_start: 0.6438 (OUTLIER) cc_final: 0.6113 (m-30) REVERT: j 160 LEU cc_start: 0.8140 (OUTLIER) cc_final: 0.7861 (mt) REVERT: j 246 MET cc_start: 0.8684 (mtt) cc_final: 0.8460 (mtp) REVERT: k 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8364 (tpm170) REVERT: k 147 ARG cc_start: 0.7080 (OUTLIER) cc_final: 0.6683 (mtm180) REVERT: m 109 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8719 (ttmt) REVERT: m 110 LYS cc_start: 0.8791 (ttmt) cc_final: 0.8581 (ttpt) REVERT: n 151 ASP cc_start: 0.6449 (OUTLIER) cc_final: 0.6115 (m-30) REVERT: o 160 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7858 (mt) REVERT: o 246 MET cc_start: 0.8675 (mtt) cc_final: 0.8468 (mtp) REVERT: p 29 ARG cc_start: 0.8625 (tpm170) cc_final: 0.8368 (tpm170) REVERT: p 147 ARG cc_start: 0.7087 (OUTLIER) cc_final: 0.6691 (mtm180) REVERT: r 109 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8717 (ttmt) REVERT: r 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8583 (ttpt) REVERT: s 151 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6112 (m-30) REVERT: t 160 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7858 (mt) REVERT: t 246 MET cc_start: 0.8685 (mtt) cc_final: 0.8468 (mtp) REVERT: u 29 ARG cc_start: 0.8627 (tpm170) cc_final: 0.8366 (tpm170) REVERT: u 147 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6687 (mtm180) REVERT: w 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8716 (ttmt) REVERT: w 110 LYS cc_start: 0.8793 (ttmt) cc_final: 0.8578 (ttpt) REVERT: x 151 ASP cc_start: 0.6444 (OUTLIER) cc_final: 0.6114 (m-30) outliers start: 477 outliers final: 228 residues processed: 1679 average time/residue: 2.1081 time to fit residues: 4781.6983 Evaluate side-chains 1601 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1325 time to evaluate : 9.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 160 LEU Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 147 ARG Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 182 SER Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 109 LYS Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 160 LEU Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 147 ARG Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 182 SER Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 160 LEU Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 147 ARG Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 182 SER Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 160 LEU Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 147 ARG Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 182 SER Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 109 LYS Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 160 LEU Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 147 ARG Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 182 SER Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 109 LYS Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 160 LEU Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 147 ARG Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 182 SER Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 109 LYS Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 58 VAL Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 160 LEU Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 147 ARG Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 182 SER Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 58 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 160 LEU Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 147 ARG Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 182 SER Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 109 LYS Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 58 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 147 ARG Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 182 SER Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 147 ARG Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 182 SER Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 109 LYS Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 147 ARG Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 182 SER Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 109 LYS Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 147 ARG Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 182 SER Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 109 LYS Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 2.9990 chunk 1067 optimal weight: 4.9990 chunk 736 optimal weight: 2.9990 chunk 157 optimal weight: 5.9990 chunk 677 optimal weight: 4.9990 chunk 952 optimal weight: 9.9990 chunk 1424 optimal weight: 0.7980 chunk 1507 optimal weight: 9.9990 chunk 744 optimal weight: 10.0000 chunk 1349 optimal weight: 8.9990 chunk 406 optimal weight: 0.0570 overall best weight: 2.3704 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 194 HIS C 196 ASN C 225 GLN F 196 ASN H 155 GLN H 194 HIS H 196 ASN H 225 GLN K 196 ASN M 155 GLN M 194 HIS M 196 ASN M 225 GLN P 196 ASN R 194 HIS R 196 ASN R 225 GLN U 196 ASN W 155 GLN W 194 HIS W 196 ASN W 225 GLN Z 196 ASN 1 155 GLN 1 194 HIS 1 196 ASN 1 225 GLN 4 196 ASN 6 155 GLN 6 194 HIS 6 196 ASN 6 225 GLN 9 196 ASN b 155 GLN b 194 HIS b 196 ASN b 225 GLN e 196 ASN g 155 GLN g 194 HIS g 196 ASN g 225 GLN j 196 ASN l 155 GLN l 194 HIS l 196 ASN l 225 GLN o 196 ASN q 155 GLN q 194 HIS q 196 ASN q 225 GLN t 196 ASN v 155 GLN v 194 HIS v 196 ASN v 225 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8420 moved from start: 0.1975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 124020 Z= 0.212 Angle : 0.538 8.765 169200 Z= 0.273 Chirality : 0.044 0.138 19560 Planarity : 0.003 0.029 22260 Dihedral : 4.827 18.732 17400 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 7.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.10 % Favored : 97.90 % Rotamer: Outliers : 4.24 % Allowed : 13.43 % Favored : 82.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.07), residues: 15780 helix: 1.99 (0.07), residues: 5280 sheet: 1.12 (0.08), residues: 4200 loop : 0.12 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP u 101 HIS 0.003 0.001 HIS m 68 PHE 0.012 0.002 PHE R 82 TYR 0.007 0.001 TYR 9 178 ARG 0.007 0.000 ARG g 147 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1989 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 549 poor density : 1440 time to evaluate : 9.426 Fit side-chains REVERT: A 4 LEU cc_start: 0.8007 (OUTLIER) cc_final: 0.7592 (mt) REVERT: A 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5901 (m-30) REVERT: A 160 LEU cc_start: 0.7971 (OUTLIER) cc_final: 0.7751 (mt) REVERT: A 196 ASN cc_start: 0.8175 (OUTLIER) cc_final: 0.7812 (m110) REVERT: A 246 MET cc_start: 0.8699 (mtt) cc_final: 0.8447 (mtp) REVERT: B 29 ARG cc_start: 0.8631 (tpm170) cc_final: 0.8368 (tpm170) REVERT: C 73 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8348 (mptp) REVERT: D 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8616 (ttmt) REVERT: D 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8563 (ttpt) REVERT: D 147 ARG cc_start: 0.7431 (OUTLIER) cc_final: 0.6499 (mmm-85) REVERT: D 151 ASP cc_start: 0.6133 (OUTLIER) cc_final: 0.5845 (m-30) REVERT: E 151 ASP cc_start: 0.6326 (OUTLIER) cc_final: 0.6022 (m-30) REVERT: F 4 LEU cc_start: 0.8013 (OUTLIER) cc_final: 0.7604 (mt) REVERT: F 151 ASP cc_start: 0.6209 (OUTLIER) cc_final: 0.5901 (m-30) REVERT: F 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7751 (mt) REVERT: F 196 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7813 (m110) REVERT: F 246 MET cc_start: 0.8698 (mtt) cc_final: 0.8436 (mtp) REVERT: G 29 ARG cc_start: 0.8630 (tpm170) cc_final: 0.8369 (tpm170) REVERT: H 73 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8366 (mptp) REVERT: I 109 LYS cc_start: 0.8949 (OUTLIER) cc_final: 0.8609 (ttmt) REVERT: I 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8566 (ttpt) REVERT: I 147 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6504 (mmm-85) REVERT: I 151 ASP cc_start: 0.6126 (OUTLIER) cc_final: 0.5843 (m-30) REVERT: J 151 ASP cc_start: 0.6319 (OUTLIER) cc_final: 0.6017 (m-30) REVERT: K 4 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7590 (mt) REVERT: K 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5904 (m-30) REVERT: K 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7748 (mt) REVERT: K 196 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7814 (m110) REVERT: K 246 MET cc_start: 0.8698 (mtt) cc_final: 0.8452 (mtp) REVERT: L 29 ARG cc_start: 0.8631 (tpm170) cc_final: 0.8369 (tpm170) REVERT: M 73 LYS cc_start: 0.8974 (OUTLIER) cc_final: 0.8366 (mptp) REVERT: N 109 LYS cc_start: 0.8948 (OUTLIER) cc_final: 0.8617 (ttmt) REVERT: N 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8561 (ttpt) REVERT: N 147 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6501 (mmm-85) REVERT: N 151 ASP cc_start: 0.6133 (OUTLIER) cc_final: 0.5841 (m-30) REVERT: O 151 ASP cc_start: 0.6321 (OUTLIER) cc_final: 0.6005 (m-30) REVERT: P 4 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7584 (mt) REVERT: P 151 ASP cc_start: 0.6209 (OUTLIER) cc_final: 0.5903 (m-30) REVERT: P 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7748 (mt) REVERT: P 196 ASN cc_start: 0.8179 (OUTLIER) cc_final: 0.7815 (m110) REVERT: P 246 MET cc_start: 0.8688 (mtt) cc_final: 0.8452 (mtp) REVERT: Q 29 ARG cc_start: 0.8628 (tpm170) cc_final: 0.8371 (tpm170) REVERT: R 73 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8354 (mptp) REVERT: S 109 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8618 (ttmt) REVERT: S 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8563 (ttpt) REVERT: S 147 ARG cc_start: 0.7434 (OUTLIER) cc_final: 0.6501 (mmm-85) REVERT: S 151 ASP cc_start: 0.6128 (OUTLIER) cc_final: 0.5839 (m-30) REVERT: T 151 ASP cc_start: 0.6319 (OUTLIER) cc_final: 0.6002 (m-30) REVERT: U 4 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7589 (mt) REVERT: U 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5904 (m-30) REVERT: U 160 LEU cc_start: 0.7968 (OUTLIER) cc_final: 0.7748 (mt) REVERT: U 196 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7814 (m110) REVERT: U 246 MET cc_start: 0.8698 (mtt) cc_final: 0.8452 (mtp) REVERT: V 29 ARG cc_start: 0.8631 (tpm170) cc_final: 0.8369 (tpm170) REVERT: W 73 LYS cc_start: 0.8974 (OUTLIER) cc_final: 0.8365 (mptp) REVERT: X 109 LYS cc_start: 0.8948 (OUTLIER) cc_final: 0.8617 (ttmt) REVERT: X 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8561 (ttpt) REVERT: X 147 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6501 (mmm-85) REVERT: X 151 ASP cc_start: 0.6132 (OUTLIER) cc_final: 0.5841 (m-30) REVERT: Y 151 ASP cc_start: 0.6321 (OUTLIER) cc_final: 0.6005 (m-30) REVERT: Z 4 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7584 (mt) REVERT: Z 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5903 (m-30) REVERT: Z 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7748 (mt) REVERT: Z 196 ASN cc_start: 0.8179 (OUTLIER) cc_final: 0.7814 (m110) REVERT: Z 246 MET cc_start: 0.8688 (mtt) cc_final: 0.8452 (mtp) REVERT: 0 29 ARG cc_start: 0.8628 (tpm170) cc_final: 0.8371 (tpm170) REVERT: 1 73 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8368 (mptp) REVERT: 2 109 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8618 (ttmt) REVERT: 2 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8563 (ttpt) REVERT: 2 147 ARG cc_start: 0.7433 (OUTLIER) cc_final: 0.6501 (mmm-85) REVERT: 2 151 ASP cc_start: 0.6131 (OUTLIER) cc_final: 0.5846 (m-30) REVERT: 3 151 ASP cc_start: 0.6319 (OUTLIER) cc_final: 0.6002 (m-30) REVERT: 4 4 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7592 (mt) REVERT: 4 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5901 (m-30) REVERT: 4 160 LEU cc_start: 0.7971 (OUTLIER) cc_final: 0.7751 (mt) REVERT: 4 196 ASN cc_start: 0.8176 (OUTLIER) cc_final: 0.7812 (m110) REVERT: 4 246 MET cc_start: 0.8699 (mtt) cc_final: 0.8447 (mtp) REVERT: 5 29 ARG cc_start: 0.8631 (tpm170) cc_final: 0.8368 (tpm170) REVERT: 6 73 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8348 (mptp) REVERT: 7 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8616 (ttmt) REVERT: 7 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8563 (ttpt) REVERT: 7 147 ARG cc_start: 0.7430 (OUTLIER) cc_final: 0.6499 (mmm-85) REVERT: 7 151 ASP cc_start: 0.6132 (OUTLIER) cc_final: 0.5846 (m-30) REVERT: 8 151 ASP cc_start: 0.6326 (OUTLIER) cc_final: 0.6022 (m-30) REVERT: 9 4 LEU cc_start: 0.8013 (OUTLIER) cc_final: 0.7604 (mt) REVERT: 9 151 ASP cc_start: 0.6209 (OUTLIER) cc_final: 0.5901 (m-30) REVERT: 9 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7751 (mt) REVERT: 9 196 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7813 (m110) REVERT: 9 246 MET cc_start: 0.8698 (mtt) cc_final: 0.8436 (mtp) REVERT: a 29 ARG cc_start: 0.8630 (tpm170) cc_final: 0.8369 (tpm170) REVERT: b 73 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8366 (mptp) REVERT: c 109 LYS cc_start: 0.8949 (OUTLIER) cc_final: 0.8609 (ttmt) REVERT: c 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8566 (ttpt) REVERT: c 147 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6504 (mmm-85) REVERT: c 151 ASP cc_start: 0.6126 (OUTLIER) cc_final: 0.5842 (m-30) REVERT: d 151 ASP cc_start: 0.6318 (OUTLIER) cc_final: 0.6017 (m-30) REVERT: e 4 LEU cc_start: 0.8013 (OUTLIER) cc_final: 0.7604 (mt) REVERT: e 151 ASP cc_start: 0.6209 (OUTLIER) cc_final: 0.5901 (m-30) REVERT: e 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7751 (mt) REVERT: e 196 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7813 (m110) REVERT: e 246 MET cc_start: 0.8698 (mtt) cc_final: 0.8436 (mtp) REVERT: f 29 ARG cc_start: 0.8630 (tpm170) cc_final: 0.8369 (tpm170) REVERT: g 73 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8366 (mptp) REVERT: h 109 LYS cc_start: 0.8949 (OUTLIER) cc_final: 0.8609 (ttmt) REVERT: h 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8566 (ttpt) REVERT: h 147 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.6504 (mmm-85) REVERT: h 151 ASP cc_start: 0.6126 (OUTLIER) cc_final: 0.5842 (m-30) REVERT: i 151 ASP cc_start: 0.6319 (OUTLIER) cc_final: 0.6017 (m-30) REVERT: j 4 LEU cc_start: 0.8006 (OUTLIER) cc_final: 0.7592 (mt) REVERT: j 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5901 (m-30) REVERT: j 160 LEU cc_start: 0.7971 (OUTLIER) cc_final: 0.7751 (mt) REVERT: j 196 ASN cc_start: 0.8176 (OUTLIER) cc_final: 0.7813 (m110) REVERT: j 246 MET cc_start: 0.8699 (mtt) cc_final: 0.8447 (mtp) REVERT: k 29 ARG cc_start: 0.8631 (tpm170) cc_final: 0.8368 (tpm170) REVERT: l 73 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8348 (mptp) REVERT: m 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8617 (ttmt) REVERT: m 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8563 (ttpt) REVERT: m 147 ARG cc_start: 0.7432 (OUTLIER) cc_final: 0.6500 (mmm-85) REVERT: m 151 ASP cc_start: 0.6131 (OUTLIER) cc_final: 0.5840 (m-30) REVERT: n 151 ASP cc_start: 0.6326 (OUTLIER) cc_final: 0.6022 (m-30) REVERT: o 4 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7584 (mt) REVERT: o 151 ASP cc_start: 0.6210 (OUTLIER) cc_final: 0.5903 (m-30) REVERT: o 160 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7748 (mt) REVERT: o 196 ASN cc_start: 0.8179 (OUTLIER) cc_final: 0.7814 (m110) REVERT: o 246 MET cc_start: 0.8688 (mtt) cc_final: 0.8452 (mtp) REVERT: p 29 ARG cc_start: 0.8628 (tpm170) cc_final: 0.8371 (tpm170) REVERT: q 73 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8368 (mptp) REVERT: r 109 LYS cc_start: 0.8954 (OUTLIER) cc_final: 0.8618 (ttmt) REVERT: r 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8563 (ttpt) REVERT: r 147 ARG cc_start: 0.7433 (OUTLIER) cc_final: 0.6500 (mmm-85) REVERT: r 151 ASP cc_start: 0.6131 (OUTLIER) cc_final: 0.5846 (m-30) REVERT: s 151 ASP cc_start: 0.6319 (OUTLIER) cc_final: 0.6002 (m-30) REVERT: t 4 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7589 (mt) REVERT: t 151 ASP cc_start: 0.6211 (OUTLIER) cc_final: 0.5905 (m-30) REVERT: t 160 LEU cc_start: 0.7968 (OUTLIER) cc_final: 0.7748 (mt) REVERT: t 196 ASN cc_start: 0.8177 (OUTLIER) cc_final: 0.7814 (m110) REVERT: t 246 MET cc_start: 0.8698 (mtt) cc_final: 0.8452 (mtp) REVERT: u 29 ARG cc_start: 0.8631 (tpm170) cc_final: 0.8370 (tpm170) REVERT: v 73 LYS cc_start: 0.8974 (OUTLIER) cc_final: 0.8365 (mptp) REVERT: w 109 LYS cc_start: 0.8948 (OUTLIER) cc_final: 0.8617 (ttmt) REVERT: w 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8561 (ttpt) REVERT: w 147 ARG cc_start: 0.7435 (OUTLIER) cc_final: 0.6500 (mmm-85) REVERT: w 151 ASP cc_start: 0.6133 (OUTLIER) cc_final: 0.5848 (m-30) REVERT: x 151 ASP cc_start: 0.6321 (OUTLIER) cc_final: 0.6006 (m-30) outliers start: 549 outliers final: 240 residues processed: 1797 average time/residue: 1.9800 time to fit residues: 4861.4222 Evaluate side-chains 1767 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1419 time to evaluate : 9.809 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 160 LEU Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 196 ASN Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 109 LYS Chi-restraints excluded: chain D residue 114 VAL Chi-restraints excluded: chain D residue 147 ARG Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 114 VAL Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 160 LEU Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 196 ASN Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 59 SER Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 114 VAL Chi-restraints excluded: chain I residue 147 ARG Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 114 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 160 LEU Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 196 ASN Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 59 SER Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 147 ARG Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 148 GLU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 160 LEU Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 196 ASN Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 109 LYS Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 147 ARG Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 114 VAL Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 148 GLU Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 160 LEU Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 196 ASN Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 109 LYS Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 147 ARG Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 114 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 148 GLU Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 160 LEU Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 196 ASN Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 58 VAL Chi-restraints excluded: chain 1 residue 59 SER Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 109 LYS Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 147 ARG Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 58 VAL Chi-restraints excluded: chain 3 residue 114 VAL Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 148 GLU Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 114 VAL Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 160 LEU Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 196 ASN Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 58 VAL Chi-restraints excluded: chain 6 residue 59 SER Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 114 VAL Chi-restraints excluded: chain 7 residue 147 ARG Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 58 VAL Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 114 VAL Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 160 LEU Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 196 ASN Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 59 SER Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 109 LYS Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 147 ARG Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 58 VAL Chi-restraints excluded: chain d residue 114 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 114 VAL Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 160 LEU Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 196 ASN Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 59 SER Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 114 VAL Chi-restraints excluded: chain h residue 147 ARG Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 114 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 160 LEU Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 196 ASN Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 58 VAL Chi-restraints excluded: chain l residue 59 SER Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 109 LYS Chi-restraints excluded: chain m residue 114 VAL Chi-restraints excluded: chain m residue 147 ARG Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 4 LEU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 114 VAL Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 160 LEU Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 SER Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 109 LYS Chi-restraints excluded: chain r residue 114 VAL Chi-restraints excluded: chain r residue 147 ARG Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 114 VAL Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 148 GLU Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 114 VAL Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 160 LEU Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 196 ASN Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 58 VAL Chi-restraints excluded: chain v residue 59 SER Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 109 LYS Chi-restraints excluded: chain w residue 114 VAL Chi-restraints excluded: chain w residue 147 ARG Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 4.9990 chunk 855 optimal weight: 10.0000 chunk 21 optimal weight: 9.9990 chunk 1122 optimal weight: 10.0000 chunk 622 optimal weight: 6.9990 chunk 1286 optimal weight: 9.9990 chunk 1042 optimal weight: 4.9990 chunk 1 optimal weight: 6.9990 chunk 769 optimal weight: 10.0000 chunk 1353 optimal weight: 6.9990 chunk 380 optimal weight: 2.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 155 GLN C 194 HIS C 225 GLN H 155 GLN H 194 HIS H 225 GLN M 155 GLN M 194 HIS M 225 GLN R 155 GLN R 194 HIS R 225 GLN W 155 GLN W 194 HIS W 225 GLN 1 155 GLN 1 194 HIS 1 225 GLN 6 155 GLN 6 194 HIS 6 225 GLN b 155 GLN b 194 HIS b 225 GLN g 155 GLN g 194 HIS g 225 GLN l 155 GLN l 194 HIS l 225 GLN q 155 GLN q 194 HIS q 225 GLN v 155 GLN v 194 HIS v 225 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.2101 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.086 124020 Z= 0.406 Angle : 0.639 9.039 169200 Z= 0.329 Chirality : 0.049 0.187 19560 Planarity : 0.005 0.034 22260 Dihedral : 5.254 21.386 17400 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 4.81 % Allowed : 12.85 % Favored : 82.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.38 (0.07), residues: 15780 helix: 1.85 (0.07), residues: 5280 sheet: 1.02 (0.08), residues: 3900 loop : 0.18 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.002 TRP f 101 HIS 0.005 0.001 HIS S 68 PHE 0.016 0.003 PHE v 82 TYR 0.009 0.002 TYR h 123 ARG 0.005 0.001 ARG I 79 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2010 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 624 poor density : 1386 time to evaluate : 10.110 Fit side-chains REVERT: A 4 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7746 (mt) REVERT: B 29 ARG cc_start: 0.8727 (tpm170) cc_final: 0.8446 (tpm170) REVERT: C 73 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8514 (mptp) REVERT: D 109 LYS cc_start: 0.8989 (OUTLIER) cc_final: 0.8753 (ttmt) REVERT: D 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8578 (ttpt) REVERT: D 147 ARG cc_start: 0.7504 (OUTLIER) cc_final: 0.6578 (mmm-85) REVERT: F 4 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7720 (mt) REVERT: G 29 ARG cc_start: 0.8726 (tpm170) cc_final: 0.8449 (tpm170) REVERT: H 73 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8513 (mptp) REVERT: I 109 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8749 (ttmt) REVERT: I 110 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8582 (ttpt) REVERT: I 147 ARG cc_start: 0.7511 (OUTLIER) cc_final: 0.6636 (mmm-85) REVERT: K 4 LEU cc_start: 0.8048 (OUTLIER) cc_final: 0.7701 (mt) REVERT: L 29 ARG cc_start: 0.8729 (tpm170) cc_final: 0.8450 (tpm170) REVERT: M 73 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8515 (mptp) REVERT: N 109 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8752 (ttmt) REVERT: N 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8574 (ttpt) REVERT: N 147 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6580 (mmm-85) REVERT: P 4 LEU cc_start: 0.8039 (OUTLIER) cc_final: 0.7737 (mt) REVERT: Q 29 ARG cc_start: 0.8726 (tpm170) cc_final: 0.8450 (tpm170) REVERT: R 73 LYS cc_start: 0.9014 (OUTLIER) cc_final: 0.8516 (mptp) REVERT: S 109 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8751 (ttmt) REVERT: S 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8577 (ttpt) REVERT: S 147 ARG cc_start: 0.7505 (OUTLIER) cc_final: 0.6630 (mmm-85) REVERT: U 4 LEU cc_start: 0.8048 (OUTLIER) cc_final: 0.7701 (mt) REVERT: V 29 ARG cc_start: 0.8729 (tpm170) cc_final: 0.8450 (tpm170) REVERT: W 73 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8515 (mptp) REVERT: X 109 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8752 (ttmt) REVERT: X 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8574 (ttpt) REVERT: X 147 ARG cc_start: 0.7510 (OUTLIER) cc_final: 0.6580 (mmm-85) REVERT: Z 4 LEU cc_start: 0.8039 (OUTLIER) cc_final: 0.7737 (mt) REVERT: 0 29 ARG cc_start: 0.8726 (tpm170) cc_final: 0.8449 (tpm170) REVERT: 1 73 LYS cc_start: 0.9014 (OUTLIER) cc_final: 0.8516 (mptp) REVERT: 2 109 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8751 (ttmt) REVERT: 2 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8577 (ttpt) REVERT: 2 147 ARG cc_start: 0.7503 (OUTLIER) cc_final: 0.6628 (mmm-85) REVERT: 4 4 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7746 (mt) REVERT: 5 29 ARG cc_start: 0.8727 (tpm170) cc_final: 0.8446 (tpm170) REVERT: 6 73 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8514 (mptp) REVERT: 7 109 LYS cc_start: 0.8989 (OUTLIER) cc_final: 0.8753 (ttmt) REVERT: 7 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8578 (ttpt) REVERT: 7 147 ARG cc_start: 0.7504 (OUTLIER) cc_final: 0.6578 (mmm-85) REVERT: 9 4 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7720 (mt) REVERT: a 29 ARG cc_start: 0.8726 (tpm170) cc_final: 0.8449 (tpm170) REVERT: b 73 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8513 (mptp) REVERT: c 109 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8749 (ttmt) REVERT: c 110 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8581 (ttpt) REVERT: c 147 ARG cc_start: 0.7511 (OUTLIER) cc_final: 0.6636 (mmm-85) REVERT: e 4 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7720 (mt) REVERT: f 29 ARG cc_start: 0.8726 (tpm170) cc_final: 0.8449 (tpm170) REVERT: g 73 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8513 (mptp) REVERT: h 109 LYS cc_start: 0.8985 (OUTLIER) cc_final: 0.8749 (ttmt) REVERT: h 110 LYS cc_start: 0.8795 (ttmt) cc_final: 0.8581 (ttpt) REVERT: h 147 ARG cc_start: 0.7511 (OUTLIER) cc_final: 0.6636 (mmm-85) REVERT: j 4 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7746 (mt) REVERT: k 29 ARG cc_start: 0.8727 (tpm170) cc_final: 0.8447 (tpm170) REVERT: l 73 LYS cc_start: 0.9012 (OUTLIER) cc_final: 0.8514 (mptp) REVERT: m 109 LYS cc_start: 0.8989 (OUTLIER) cc_final: 0.8753 (ttmt) REVERT: m 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8578 (ttpt) REVERT: m 147 ARG cc_start: 0.7505 (OUTLIER) cc_final: 0.6579 (mmm-85) REVERT: o 4 LEU cc_start: 0.8039 (OUTLIER) cc_final: 0.7701 (mt) REVERT: p 29 ARG cc_start: 0.8726 (tpm170) cc_final: 0.8450 (tpm170) REVERT: q 73 LYS cc_start: 0.9014 (OUTLIER) cc_final: 0.8516 (mptp) REVERT: r 109 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8751 (ttmt) REVERT: r 110 LYS cc_start: 0.8794 (ttmt) cc_final: 0.8577 (ttpt) REVERT: r 147 ARG cc_start: 0.7504 (OUTLIER) cc_final: 0.6628 (mmm-85) REVERT: t 4 LEU cc_start: 0.8046 (OUTLIER) cc_final: 0.7700 (mt) REVERT: u 29 ARG cc_start: 0.8729 (tpm170) cc_final: 0.8450 (tpm170) REVERT: v 73 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8515 (mptp) REVERT: w 109 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8752 (ttmt) REVERT: w 110 LYS cc_start: 0.8792 (ttmt) cc_final: 0.8574 (ttpt) REVERT: w 147 ARG cc_start: 0.7508 (OUTLIER) cc_final: 0.6579 (mmm-85) outliers start: 624 outliers final: 391 residues processed: 1782 average time/residue: 1.9954 time to fit residues: 4866.2137 Evaluate side-chains 1810 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 1371 time to evaluate : 9.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 182 SER Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 196 ASN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 180 LYS Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 109 LYS Chi-restraints excluded: chain D residue 114 VAL Chi-restraints excluded: chain D residue 147 ARG Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 182 SER Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain E residue 246 MET Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 114 VAL Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 182 SER Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 196 ASN Chi-restraints excluded: chain G residue 241 VAL Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 59 SER Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 114 VAL Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 114 VAL Chi-restraints excluded: chain I residue 147 ARG Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 114 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 182 SER Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain J residue 246 MET Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 182 SER Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 196 ASN Chi-restraints excluded: chain L residue 241 VAL Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 59 SER Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 114 VAL Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 180 LYS Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 147 ARG Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 148 GLU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 182 SER Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain O residue 246 MET Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 182 SER Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 114 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 114 VAL Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 180 LYS Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 109 LYS Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 147 ARG Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 114 VAL Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 148 GLU Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 182 SER Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain T residue 246 MET Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 182 SER Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 114 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 196 ASN Chi-restraints excluded: chain V residue 241 VAL Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 180 LYS Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 109 LYS Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 147 ARG Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 114 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 148 GLU Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 182 SER Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Y residue 246 MET Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 182 SER Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 114 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 196 ASN Chi-restraints excluded: chain 0 residue 241 VAL Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 58 VAL Chi-restraints excluded: chain 1 residue 59 SER Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 114 VAL Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 180 LYS Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 109 LYS Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 147 ARG Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 58 VAL Chi-restraints excluded: chain 3 residue 114 VAL Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 148 GLU Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 182 SER Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 3 residue 246 MET Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 114 VAL Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 182 SER Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 114 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 196 ASN Chi-restraints excluded: chain 5 residue 241 VAL Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 58 VAL Chi-restraints excluded: chain 6 residue 59 SER Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 180 LYS Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 114 VAL Chi-restraints excluded: chain 7 residue 147 ARG Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 58 VAL Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 182 SER Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 8 residue 246 MET Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 114 VAL Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 182 SER Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 114 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 196 ASN Chi-restraints excluded: chain a residue 241 VAL Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 59 SER Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 109 LYS Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 147 ARG Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 58 VAL Chi-restraints excluded: chain d residue 114 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 182 SER Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain d residue 246 MET Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 114 VAL Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 182 SER Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 196 ASN Chi-restraints excluded: chain f residue 241 VAL Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 59 SER Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 180 LYS Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 114 VAL Chi-restraints excluded: chain h residue 147 ARG Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 114 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 182 SER Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain i residue 246 MET Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 182 SER Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 114 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 196 ASN Chi-restraints excluded: chain k residue 241 VAL Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 58 VAL Chi-restraints excluded: chain l residue 59 SER Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 180 LYS Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 109 LYS Chi-restraints excluded: chain m residue 114 VAL Chi-restraints excluded: chain m residue 147 ARG Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 182 SER Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain n residue 246 MET Chi-restraints excluded: chain o residue 4 LEU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 114 VAL Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 182 SER Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 114 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 196 ASN Chi-restraints excluded: chain p residue 241 VAL Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 SER Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 114 VAL Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 180 LYS Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 109 LYS Chi-restraints excluded: chain r residue 114 VAL Chi-restraints excluded: chain r residue 147 ARG Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 114 VAL Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 148 GLU Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain s residue 246 MET Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 114 VAL Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 182 SER Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain u residue 241 VAL Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 58 VAL Chi-restraints excluded: chain v residue 59 SER Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 114 VAL Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 180 LYS Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 109 LYS Chi-restraints excluded: chain w residue 114 VAL Chi-restraints excluded: chain w residue 147 ARG Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 182 SER Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Chi-restraints excluded: chain x residue 246 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 6.9990 chunk 1357 optimal weight: 10.0000 chunk 298 optimal weight: 9.9990 chunk 885 optimal weight: 3.9990 chunk 372 optimal weight: 5.9990 chunk 1509 optimal weight: 0.9990 chunk 1252 optimal weight: 0.0040 chunk 698 optimal weight: 8.9990 chunk 125 optimal weight: 4.9990 chunk 499 optimal weight: 8.9990 chunk 792 optimal weight: 9.9990 overall best weight: 3.2000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN C 194 HIS C 196 ASN C 225 GLN F 196 ASN H 155 GLN H 194 HIS H 196 ASN H 225 GLN K 196 ASN M 155 GLN M 194 HIS M 196 ASN M 225 GLN P 196 ASN R 155 GLN R 194 HIS R 196 ASN R 225 GLN U 196 ASN W 155 GLN W 194 HIS W 196 ASN W 225 GLN Z 196 ASN 1 155 GLN 1 194 HIS 1 196 ASN 1 225 GLN 4 196 ASN 6 155 GLN 6 194 HIS 6 196 ASN 6 225 GLN 9 196 ASN b 155 GLN b 194 HIS b 196 ASN b 225 GLN e 196 ASN g 155 GLN g 194 HIS g 196 ASN g 225 GLN j 196 ASN l 155 GLN l 194 HIS l 196 ASN l 225 GLN o 196 ASN q 155 GLN q 194 HIS q 196 ASN q 225 GLN t 196 ASN v 155 GLN v 194 HIS v 196 ASN v 225 GLN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8437 moved from start: 0.2145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 124020 Z= 0.267 Angle : 0.566 9.285 169200 Z= 0.288 Chirality : 0.045 0.140 19560 Planarity : 0.004 0.024 22260 Dihedral : 5.006 20.648 17400 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 7.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 3.80 % Allowed : 13.82 % Favored : 82.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.56 (0.07), residues: 15780 helix: 2.06 (0.07), residues: 5280 sheet: 1.09 (0.07), residues: 4200 loop : 0.19 (0.08), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 101 HIS 0.004 0.001 HIS D 68 PHE 0.014 0.002 PHE b 82 TYR 0.007 0.001 TYR 9 178 ARG 0.003 0.000 ARG Y 218 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1905 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 492 poor density : 1413 time to evaluate : 10.129 Fit side-chains REVERT: A 4 LEU cc_start: 0.8016 (OUTLIER) cc_final: 0.7624 (mt) REVERT: A 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8600 (ttmt) REVERT: A 196 ASN cc_start: 0.8225 (OUTLIER) cc_final: 0.7905 (m110) REVERT: B 29 ARG cc_start: 0.8699 (tpm170) cc_final: 0.8428 (tpm170) REVERT: C 73 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8452 (mptp) REVERT: C 160 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8056 (mt) REVERT: D 109 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8627 (ttmt) REVERT: D 110 LYS cc_start: 0.8783 (ttmt) cc_final: 0.8573 (ttpt) REVERT: D 147 ARG cc_start: 0.7480 (OUTLIER) cc_final: 0.6630 (mmm-85) REVERT: E 21 LEU cc_start: 0.9171 (tt) cc_final: 0.8968 (tt) REVERT: E 151 ASP cc_start: 0.6427 (OUTLIER) cc_final: 0.6008 (m-30) REVERT: F 4 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7635 (mt) REVERT: F 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8598 (ttmt) REVERT: F 196 ASN cc_start: 0.8224 (OUTLIER) cc_final: 0.7905 (m110) REVERT: F 246 MET cc_start: 0.8642 (mtt) cc_final: 0.8431 (mtp) REVERT: G 29 ARG cc_start: 0.8699 (tpm170) cc_final: 0.8430 (tpm170) REVERT: H 73 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8487 (mptp) REVERT: H 160 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.8064 (mt) REVERT: I 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8643 (ttmt) REVERT: I 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8576 (ttpt) REVERT: I 147 ARG cc_start: 0.7485 (OUTLIER) cc_final: 0.6637 (mmm-85) REVERT: J 151 ASP cc_start: 0.6420 (OUTLIER) cc_final: 0.6005 (m-30) REVERT: K 4 LEU cc_start: 0.8013 (OUTLIER) cc_final: 0.7618 (mt) REVERT: K 109 LYS cc_start: 0.8950 (OUTLIER) cc_final: 0.8597 (ttmt) REVERT: K 196 ASN cc_start: 0.8228 (OUTLIER) cc_final: 0.7908 (m110) REVERT: L 29 ARG cc_start: 0.8703 (tpm170) cc_final: 0.8431 (tpm170) REVERT: M 73 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8488 (mptp) REVERT: M 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8063 (mt) REVERT: N 109 LYS cc_start: 0.8948 (OUTLIER) cc_final: 0.8630 (ttmt) REVERT: N 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8569 (ttpt) REVERT: N 147 ARG cc_start: 0.7484 (OUTLIER) cc_final: 0.6629 (mmm-85) REVERT: O 151 ASP cc_start: 0.6421 (OUTLIER) cc_final: 0.6003 (m-30) REVERT: P 4 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7615 (mt) REVERT: P 109 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8601 (ttmt) REVERT: P 196 ASN cc_start: 0.8228 (OUTLIER) cc_final: 0.7908 (m110) REVERT: Q 29 ARG cc_start: 0.8700 (tpm170) cc_final: 0.8431 (tpm170) REVERT: R 73 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8455 (mptp) REVERT: R 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8063 (mt) REVERT: S 109 LYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8651 (ttmt) REVERT: S 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8574 (ttpt) REVERT: S 147 ARG cc_start: 0.7480 (OUTLIER) cc_final: 0.6635 (mmm-85) REVERT: T 151 ASP cc_start: 0.6422 (OUTLIER) cc_final: 0.6004 (m-30) REVERT: U 4 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7618 (mt) REVERT: U 109 LYS cc_start: 0.8950 (OUTLIER) cc_final: 0.8597 (ttmt) REVERT: U 196 ASN cc_start: 0.8228 (OUTLIER) cc_final: 0.7908 (m110) REVERT: V 29 ARG cc_start: 0.8703 (tpm170) cc_final: 0.8430 (tpm170) REVERT: W 73 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8488 (mptp) REVERT: W 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8063 (mt) REVERT: X 109 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8651 (ttmt) REVERT: X 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8569 (ttpt) REVERT: X 147 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.6630 (mmm-85) REVERT: Y 151 ASP cc_start: 0.6421 (OUTLIER) cc_final: 0.6003 (m-30) REVERT: Z 4 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7615 (mt) REVERT: Z 109 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8600 (ttmt) REVERT: Z 196 ASN cc_start: 0.8227 (OUTLIER) cc_final: 0.7908 (m110) REVERT: 0 29 ARG cc_start: 0.8700 (tpm170) cc_final: 0.8431 (tpm170) REVERT: 1 73 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8455 (mptp) REVERT: 1 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8063 (mt) REVERT: 2 109 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8651 (ttmt) REVERT: 2 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8574 (ttpt) REVERT: 2 147 ARG cc_start: 0.7479 (OUTLIER) cc_final: 0.6634 (mmm-85) REVERT: 3 151 ASP cc_start: 0.6422 (OUTLIER) cc_final: 0.6004 (m-30) REVERT: 4 4 LEU cc_start: 0.8016 (OUTLIER) cc_final: 0.7624 (mt) REVERT: 4 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8600 (ttmt) REVERT: 4 196 ASN cc_start: 0.8225 (OUTLIER) cc_final: 0.7905 (m110) REVERT: 5 29 ARG cc_start: 0.8700 (tpm170) cc_final: 0.8428 (tpm170) REVERT: 6 73 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8451 (mptp) REVERT: 6 160 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8056 (mt) REVERT: 7 109 LYS cc_start: 0.8970 (OUTLIER) cc_final: 0.8649 (ttmt) REVERT: 7 110 LYS cc_start: 0.8783 (ttmt) cc_final: 0.8573 (ttpt) REVERT: 7 147 ARG cc_start: 0.7479 (OUTLIER) cc_final: 0.6630 (mmm-85) REVERT: 8 21 LEU cc_start: 0.9171 (tt) cc_final: 0.8968 (tt) REVERT: 8 151 ASP cc_start: 0.6426 (OUTLIER) cc_final: 0.6008 (m-30) REVERT: 9 4 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7635 (mt) REVERT: 9 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8598 (ttmt) REVERT: 9 196 ASN cc_start: 0.8224 (OUTLIER) cc_final: 0.7904 (m110) REVERT: 9 246 MET cc_start: 0.8642 (mtt) cc_final: 0.8431 (mtp) REVERT: a 29 ARG cc_start: 0.8699 (tpm170) cc_final: 0.8430 (tpm170) REVERT: b 73 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8488 (mptp) REVERT: b 160 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.8064 (mt) REVERT: c 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8643 (ttmt) REVERT: c 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8575 (ttpt) REVERT: c 147 ARG cc_start: 0.7486 (OUTLIER) cc_final: 0.6637 (mmm-85) REVERT: d 151 ASP cc_start: 0.6420 (OUTLIER) cc_final: 0.6005 (m-30) REVERT: e 4 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7635 (mt) REVERT: e 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8599 (ttmt) REVERT: e 196 ASN cc_start: 0.8224 (OUTLIER) cc_final: 0.7905 (m110) REVERT: e 246 MET cc_start: 0.8642 (mtt) cc_final: 0.8432 (mtp) REVERT: f 29 ARG cc_start: 0.8700 (tpm170) cc_final: 0.8430 (tpm170) REVERT: g 73 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8487 (mptp) REVERT: g 160 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.8064 (mt) REVERT: h 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8643 (ttmt) REVERT: h 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8576 (ttpt) REVERT: h 147 ARG cc_start: 0.7485 (OUTLIER) cc_final: 0.6637 (mmm-85) REVERT: i 151 ASP cc_start: 0.6420 (OUTLIER) cc_final: 0.6005 (m-30) REVERT: j 4 LEU cc_start: 0.8016 (OUTLIER) cc_final: 0.7624 (mt) REVERT: j 109 LYS cc_start: 0.8955 (OUTLIER) cc_final: 0.8600 (ttmt) REVERT: j 196 ASN cc_start: 0.8225 (OUTLIER) cc_final: 0.7905 (m110) REVERT: k 29 ARG cc_start: 0.8700 (tpm170) cc_final: 0.8428 (tpm170) REVERT: l 73 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8451 (mptp) REVERT: l 160 LEU cc_start: 0.8268 (OUTLIER) cc_final: 0.8056 (mt) REVERT: m 109 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8650 (ttmt) REVERT: m 110 LYS cc_start: 0.8783 (ttmt) cc_final: 0.8573 (ttpt) REVERT: m 147 ARG cc_start: 0.7480 (OUTLIER) cc_final: 0.6630 (mmm-85) REVERT: n 21 LEU cc_start: 0.9171 (tt) cc_final: 0.8968 (tt) REVERT: n 151 ASP cc_start: 0.6426 (OUTLIER) cc_final: 0.6008 (m-30) REVERT: o 4 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7615 (mt) REVERT: o 109 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8601 (ttmt) REVERT: o 196 ASN cc_start: 0.8227 (OUTLIER) cc_final: 0.7908 (m110) REVERT: p 29 ARG cc_start: 0.8700 (tpm170) cc_final: 0.8431 (tpm170) REVERT: q 73 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8454 (mptp) REVERT: q 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8063 (mt) REVERT: r 109 LYS cc_start: 0.8969 (OUTLIER) cc_final: 0.8652 (ttmt) REVERT: r 110 LYS cc_start: 0.8786 (ttmt) cc_final: 0.8575 (ttpt) REVERT: r 147 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.6619 (mmm-85) REVERT: s 151 ASP cc_start: 0.6423 (OUTLIER) cc_final: 0.6004 (m-30) REVERT: t 4 LEU cc_start: 0.8011 (OUTLIER) cc_final: 0.7616 (mt) REVERT: t 109 LYS cc_start: 0.8951 (OUTLIER) cc_final: 0.8598 (ttmt) REVERT: t 196 ASN cc_start: 0.8227 (OUTLIER) cc_final: 0.7908 (m110) REVERT: u 29 ARG cc_start: 0.8703 (tpm170) cc_final: 0.8430 (tpm170) REVERT: v 73 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8488 (mptp) REVERT: v 160 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8064 (mt) REVERT: w 109 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8650 (ttmt) REVERT: w 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8569 (ttpt) REVERT: w 147 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.6630 (mmm-85) REVERT: x 151 ASP cc_start: 0.6421 (OUTLIER) cc_final: 0.6003 (m-30) outliers start: 492 outliers final: 318 residues processed: 1689 average time/residue: 2.0842 time to fit residues: 4775.9298 Evaluate side-chains 1798 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 1384 time to evaluate : 8.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 109 LYS Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 196 ASN Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 196 ASN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 160 LEU Chi-restraints excluded: chain C residue 180 LYS Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 109 LYS Chi-restraints excluded: chain D residue 114 VAL Chi-restraints excluded: chain D residue 147 ARG Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain F residue 114 VAL Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 196 ASN Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 196 ASN Chi-restraints excluded: chain G residue 241 VAL Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 59 SER Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 160 LEU Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 114 VAL Chi-restraints excluded: chain I residue 147 ARG Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 114 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 109 LYS Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 196 ASN Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 196 ASN Chi-restraints excluded: chain L residue 241 VAL Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 59 SER Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 160 LEU Chi-restraints excluded: chain M residue 180 LYS Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 147 ARG Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 148 GLU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 109 LYS Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 196 ASN Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 160 LEU Chi-restraints excluded: chain R residue 180 LYS Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 109 LYS Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 147 ARG Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 114 VAL Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 148 GLU Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 109 LYS Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 196 ASN Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 196 ASN Chi-restraints excluded: chain V residue 241 VAL Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 160 LEU Chi-restraints excluded: chain W residue 180 LYS Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 109 LYS Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 147 ARG Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 114 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 148 GLU Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 196 ASN Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 196 ASN Chi-restraints excluded: chain 0 residue 241 VAL Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 58 VAL Chi-restraints excluded: chain 1 residue 59 SER Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 160 LEU Chi-restraints excluded: chain 1 residue 180 LYS Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 109 LYS Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 147 ARG Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 58 VAL Chi-restraints excluded: chain 3 residue 114 VAL Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 148 GLU Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 114 VAL Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 196 ASN Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 196 ASN Chi-restraints excluded: chain 5 residue 241 VAL Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 58 VAL Chi-restraints excluded: chain 6 residue 59 SER Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 160 LEU Chi-restraints excluded: chain 6 residue 180 LYS Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 114 VAL Chi-restraints excluded: chain 7 residue 147 ARG Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 58 VAL Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 109 LYS Chi-restraints excluded: chain 9 residue 114 VAL Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 196 ASN Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 196 ASN Chi-restraints excluded: chain a residue 241 VAL Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 59 SER Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 160 LEU Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 109 LYS Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 147 ARG Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 58 VAL Chi-restraints excluded: chain d residue 114 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 114 VAL Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 196 ASN Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 196 ASN Chi-restraints excluded: chain f residue 241 VAL Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 59 SER Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 160 LEU Chi-restraints excluded: chain g residue 180 LYS Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 114 VAL Chi-restraints excluded: chain h residue 147 ARG Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 114 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 196 ASN Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 196 ASN Chi-restraints excluded: chain k residue 241 VAL Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 58 VAL Chi-restraints excluded: chain l residue 59 SER Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 160 LEU Chi-restraints excluded: chain l residue 180 LYS Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 109 LYS Chi-restraints excluded: chain m residue 114 VAL Chi-restraints excluded: chain m residue 147 ARG Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 4 LEU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 109 LYS Chi-restraints excluded: chain o residue 114 VAL Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 196 ASN Chi-restraints excluded: chain p residue 241 VAL Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 SER Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 160 LEU Chi-restraints excluded: chain q residue 180 LYS Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 109 LYS Chi-restraints excluded: chain r residue 114 VAL Chi-restraints excluded: chain r residue 147 ARG Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 114 VAL Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 148 GLU Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 109 LYS Chi-restraints excluded: chain t residue 114 VAL Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 196 ASN Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain u residue 241 VAL Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 58 VAL Chi-restraints excluded: chain v residue 59 SER Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 160 LEU Chi-restraints excluded: chain v residue 180 LYS Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 109 LYS Chi-restraints excluded: chain w residue 114 VAL Chi-restraints excluded: chain w residue 147 ARG Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 8.9990 chunk 170 optimal weight: 4.9990 chunk 859 optimal weight: 1.9990 chunk 1102 optimal weight: 4.9990 chunk 854 optimal weight: 7.9990 chunk 1270 optimal weight: 8.9990 chunk 842 optimal weight: 5.9990 chunk 1503 optimal weight: 9.9990 chunk 940 optimal weight: 9.9990 chunk 916 optimal weight: 0.4980 chunk 694 optimal weight: 2.9990 overall best weight: 3.0988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 155 GLN C 194 HIS C 196 ASN C 225 GLN H 155 GLN H 194 HIS H 196 ASN H 225 GLN M 155 GLN M 194 HIS M 196 ASN M 225 GLN R 155 GLN R 194 HIS R 196 ASN R 225 GLN W 155 GLN W 194 HIS W 196 ASN W 225 GLN 1 155 GLN 1 194 HIS 1 196 ASN 1 225 GLN 6 155 GLN 6 194 HIS 6 196 ASN 6 225 GLN b 155 GLN b 194 HIS b 196 ASN b 225 GLN g 155 GLN g 194 HIS g 196 ASN g 225 GLN l 155 GLN l 194 HIS l 196 ASN l 225 GLN q 155 GLN q 194 HIS q 196 ASN q 225 GLN v 155 GLN v 194 HIS v 196 ASN v 225 GLN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8435 moved from start: 0.2195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 124020 Z= 0.262 Angle : 0.564 9.385 169200 Z= 0.286 Chirality : 0.044 0.144 19560 Planarity : 0.004 0.024 22260 Dihedral : 4.975 20.294 17400 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.36 % Favored : 97.64 % Rotamer: Outliers : 4.42 % Allowed : 13.67 % Favored : 81.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.56 (0.07), residues: 15780 helix: 2.12 (0.07), residues: 5280 sheet: 0.95 (0.08), residues: 3900 loop : 0.28 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP V 101 HIS 0.004 0.001 HIS S 68 PHE 0.014 0.002 PHE C 82 TYR 0.007 0.001 TYR Z 178 ARG 0.003 0.000 ARG 2 79 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1951 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 573 poor density : 1378 time to evaluate : 10.292 Fit side-chains REVERT: A 4 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7614 (mt) REVERT: A 109 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8601 (ttmt) REVERT: A 147 ARG cc_start: 0.7696 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: A 196 ASN cc_start: 0.8360 (OUTLIER) cc_final: 0.7922 (m-40) REVERT: B 29 ARG cc_start: 0.8703 (tpm170) cc_final: 0.8431 (tpm170) REVERT: C 73 LYS cc_start: 0.8993 (OUTLIER) cc_final: 0.8492 (mptp) REVERT: D 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8710 (ttmt) REVERT: D 110 LYS cc_start: 0.8782 (ttmt) cc_final: 0.8568 (ttpt) REVERT: D 147 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.6618 (mmm-85) REVERT: E 151 ASP cc_start: 0.6409 (OUTLIER) cc_final: 0.6014 (m-30) REVERT: F 4 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7625 (mt) REVERT: F 109 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8606 (ttmt) REVERT: F 147 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6689 (mmm-85) REVERT: F 196 ASN cc_start: 0.8359 (OUTLIER) cc_final: 0.7921 (m-40) REVERT: G 29 ARG cc_start: 0.8702 (tpm170) cc_final: 0.8433 (tpm170) REVERT: H 73 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8491 (mptp) REVERT: I 109 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8706 (ttmt) REVERT: I 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8573 (ttpt) REVERT: I 147 ARG cc_start: 0.7479 (OUTLIER) cc_final: 0.6628 (mmm-85) REVERT: J 151 ASP cc_start: 0.6402 (OUTLIER) cc_final: 0.6007 (m-30) REVERT: K 4 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7607 (mt) REVERT: K 109 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8591 (ttmt) REVERT: K 147 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: K 196 ASN cc_start: 0.8364 (OUTLIER) cc_final: 0.7926 (m-40) REVERT: L 29 ARG cc_start: 0.8706 (tpm170) cc_final: 0.8435 (tpm170) REVERT: M 73 LYS cc_start: 0.8988 (OUTLIER) cc_final: 0.8489 (mptp) REVERT: N 109 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8710 (ttmt) REVERT: N 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8565 (ttpt) REVERT: N 147 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.6619 (mmm-85) REVERT: O 151 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.6006 (m-30) REVERT: P 4 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7604 (mt) REVERT: P 109 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8601 (ttmt) REVERT: P 147 ARG cc_start: 0.7694 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: P 196 ASN cc_start: 0.8362 (OUTLIER) cc_final: 0.7924 (m-40) REVERT: Q 29 ARG cc_start: 0.8702 (tpm170) cc_final: 0.8434 (tpm170) REVERT: R 73 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8491 (mptp) REVERT: S 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8711 (ttmt) REVERT: S 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8568 (ttpt) REVERT: S 147 ARG cc_start: 0.7475 (OUTLIER) cc_final: 0.6624 (mmm-85) REVERT: T 151 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.6005 (m-30) REVERT: U 4 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7606 (mt) REVERT: U 109 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8599 (ttmt) REVERT: U 147 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: U 196 ASN cc_start: 0.8364 (OUTLIER) cc_final: 0.7926 (m-40) REVERT: V 29 ARG cc_start: 0.8706 (tpm170) cc_final: 0.8435 (tpm170) REVERT: W 73 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8488 (mptp) REVERT: X 109 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8711 (ttmt) REVERT: X 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8565 (ttpt) REVERT: X 147 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.6620 (mmm-85) REVERT: Y 151 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.6007 (m-30) REVERT: Z 4 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7604 (mt) REVERT: Z 109 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8601 (ttmt) REVERT: Z 147 ARG cc_start: 0.7694 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: Z 196 ASN cc_start: 0.8361 (OUTLIER) cc_final: 0.7923 (m-40) REVERT: 0 29 ARG cc_start: 0.8702 (tpm170) cc_final: 0.8434 (tpm170) REVERT: 1 73 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8490 (mptp) REVERT: 2 109 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8710 (ttmt) REVERT: 2 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8568 (ttpt) REVERT: 2 147 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.6621 (mmm-85) REVERT: 3 151 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.6006 (m-30) REVERT: 4 4 LEU cc_start: 0.8008 (OUTLIER) cc_final: 0.7614 (mt) REVERT: 4 109 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8602 (ttmt) REVERT: 4 147 ARG cc_start: 0.7696 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: 4 196 ASN cc_start: 0.8361 (OUTLIER) cc_final: 0.7923 (m-40) REVERT: 5 29 ARG cc_start: 0.8703 (tpm170) cc_final: 0.8431 (tpm170) REVERT: 6 73 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8491 (mptp) REVERT: 7 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8710 (ttmt) REVERT: 7 110 LYS cc_start: 0.8783 (ttmt) cc_final: 0.8568 (ttpt) REVERT: 7 147 ARG cc_start: 0.7472 (OUTLIER) cc_final: 0.6617 (mmm-85) REVERT: 8 151 ASP cc_start: 0.6409 (OUTLIER) cc_final: 0.6014 (m-30) REVERT: 9 4 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7624 (mt) REVERT: 9 109 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8606 (ttmt) REVERT: 9 147 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6689 (mmm-85) REVERT: 9 196 ASN cc_start: 0.8358 (OUTLIER) cc_final: 0.7921 (m-40) REVERT: a 29 ARG cc_start: 0.8702 (tpm170) cc_final: 0.8433 (tpm170) REVERT: b 73 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8491 (mptp) REVERT: c 109 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8707 (ttmt) REVERT: c 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8574 (ttpt) REVERT: c 147 ARG cc_start: 0.7478 (OUTLIER) cc_final: 0.6628 (mmm-85) REVERT: d 151 ASP cc_start: 0.6402 (OUTLIER) cc_final: 0.6008 (m-30) REVERT: e 4 LEU cc_start: 0.8014 (OUTLIER) cc_final: 0.7624 (mt) REVERT: e 109 LYS cc_start: 0.8964 (OUTLIER) cc_final: 0.8606 (ttmt) REVERT: e 147 ARG cc_start: 0.7697 (OUTLIER) cc_final: 0.6688 (mmm-85) REVERT: e 196 ASN cc_start: 0.8359 (OUTLIER) cc_final: 0.7921 (m-40) REVERT: f 29 ARG cc_start: 0.8702 (tpm170) cc_final: 0.8433 (tpm170) REVERT: g 73 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8491 (mptp) REVERT: h 109 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8706 (ttmt) REVERT: h 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8573 (ttpt) REVERT: h 147 ARG cc_start: 0.7479 (OUTLIER) cc_final: 0.6629 (mmm-85) REVERT: i 151 ASP cc_start: 0.6402 (OUTLIER) cc_final: 0.6007 (m-30) REVERT: j 4 LEU cc_start: 0.8009 (OUTLIER) cc_final: 0.7614 (mt) REVERT: j 109 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8602 (ttmt) REVERT: j 147 ARG cc_start: 0.7696 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: j 196 ASN cc_start: 0.8361 (OUTLIER) cc_final: 0.7923 (m-40) REVERT: k 29 ARG cc_start: 0.8703 (tpm170) cc_final: 0.8431 (tpm170) REVERT: l 73 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8491 (mptp) REVERT: m 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8710 (ttmt) REVERT: m 110 LYS cc_start: 0.8783 (ttmt) cc_final: 0.8568 (ttpt) REVERT: m 147 ARG cc_start: 0.7474 (OUTLIER) cc_final: 0.6619 (mmm-85) REVERT: n 151 ASP cc_start: 0.6409 (OUTLIER) cc_final: 0.6013 (m-30) REVERT: o 4 LEU cc_start: 0.7993 (OUTLIER) cc_final: 0.7605 (mt) REVERT: o 109 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8600 (ttmt) REVERT: o 147 ARG cc_start: 0.7694 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: o 196 ASN cc_start: 0.8361 (OUTLIER) cc_final: 0.7923 (m-40) REVERT: p 29 ARG cc_start: 0.8702 (tpm170) cc_final: 0.8434 (tpm170) REVERT: q 73 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8490 (mptp) REVERT: r 109 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8711 (ttmt) REVERT: r 110 LYS cc_start: 0.8785 (ttmt) cc_final: 0.8569 (ttpt) REVERT: r 147 ARG cc_start: 0.7472 (OUTLIER) cc_final: 0.6622 (mmm-85) REVERT: s 151 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.6006 (m-30) REVERT: t 4 LEU cc_start: 0.8002 (OUTLIER) cc_final: 0.7606 (mt) REVERT: t 109 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8599 (ttmt) REVERT: t 147 ARG cc_start: 0.7700 (OUTLIER) cc_final: 0.6687 (mmm-85) REVERT: t 196 ASN cc_start: 0.8364 (OUTLIER) cc_final: 0.7926 (m-40) REVERT: u 29 ARG cc_start: 0.8706 (tpm170) cc_final: 0.8434 (tpm170) REVERT: v 73 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8488 (mptp) REVERT: w 109 LYS cc_start: 0.8959 (OUTLIER) cc_final: 0.8710 (ttmt) REVERT: w 110 LYS cc_start: 0.8784 (ttmt) cc_final: 0.8565 (ttpt) REVERT: w 147 ARG cc_start: 0.7477 (OUTLIER) cc_final: 0.6618 (mmm-85) REVERT: x 151 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.6007 (m-30) outliers start: 573 outliers final: 337 residues processed: 1735 average time/residue: 2.0420 time to fit residues: 4820.7125 Evaluate side-chains 1798 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 1365 time to evaluate : 9.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 4 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 109 LYS Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 196 ASN Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 196 ASN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 180 LYS Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 109 LYS Chi-restraints excluded: chain D residue 114 VAL Chi-restraints excluded: chain D residue 147 ARG Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 182 SER Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 109 LYS Chi-restraints excluded: chain F residue 114 VAL Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 196 ASN Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 196 ASN Chi-restraints excluded: chain G residue 241 VAL Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 59 SER Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 180 LYS Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 109 LYS Chi-restraints excluded: chain I residue 114 VAL Chi-restraints excluded: chain I residue 147 ARG Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 114 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 148 GLU Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 182 SER Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 4 LEU Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 109 LYS Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 147 ARG Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 196 ASN Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 196 ASN Chi-restraints excluded: chain L residue 241 VAL Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 59 SER Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 180 LYS Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 109 LYS Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 147 ARG Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 148 GLU Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 182 SER Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 4 LEU Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 109 LYS Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 147 ARG Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 196 ASN Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 196 ASN Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 SER Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 180 LYS Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 109 LYS Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 147 ARG Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 114 VAL Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 148 GLU Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 182 SER Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 4 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 109 LYS Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 147 ARG Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 196 ASN Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 196 ASN Chi-restraints excluded: chain V residue 241 VAL Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 59 SER Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 180 LYS Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 109 LYS Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 147 ARG Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 114 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 148 GLU Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 182 SER Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 4 LEU Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 109 LYS Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 147 ARG Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 196 ASN Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 196 ASN Chi-restraints excluded: chain 0 residue 241 VAL Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 58 VAL Chi-restraints excluded: chain 1 residue 59 SER Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 180 LYS Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 109 LYS Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 147 ARG Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 58 VAL Chi-restraints excluded: chain 3 residue 114 VAL Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 148 GLU Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 182 SER Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 4 LEU Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 109 LYS Chi-restraints excluded: chain 4 residue 114 VAL Chi-restraints excluded: chain 4 residue 147 ARG Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 196 ASN Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 196 ASN Chi-restraints excluded: chain 5 residue 241 VAL Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 58 VAL Chi-restraints excluded: chain 6 residue 59 SER Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 180 LYS Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 109 LYS Chi-restraints excluded: chain 7 residue 114 VAL Chi-restraints excluded: chain 7 residue 147 ARG Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 58 VAL Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 148 GLU Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 182 SER Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 4 LEU Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 109 LYS Chi-restraints excluded: chain 9 residue 114 VAL Chi-restraints excluded: chain 9 residue 147 ARG Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 196 ASN Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 196 ASN Chi-restraints excluded: chain a residue 241 VAL Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 58 VAL Chi-restraints excluded: chain b residue 59 SER Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 180 LYS Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 109 LYS Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 147 ARG Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 58 VAL Chi-restraints excluded: chain d residue 114 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 148 GLU Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 182 SER Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 4 LEU Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 109 LYS Chi-restraints excluded: chain e residue 114 VAL Chi-restraints excluded: chain e residue 147 ARG Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 196 ASN Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 196 ASN Chi-restraints excluded: chain f residue 241 VAL Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 59 SER Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 180 LYS Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 109 LYS Chi-restraints excluded: chain h residue 114 VAL Chi-restraints excluded: chain h residue 147 ARG Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 114 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 148 GLU Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 182 SER Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 4 LEU Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 109 LYS Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 147 ARG Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 196 ASN Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 196 ASN Chi-restraints excluded: chain k residue 241 VAL Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 58 VAL Chi-restraints excluded: chain l residue 59 SER Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 180 LYS Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 109 LYS Chi-restraints excluded: chain m residue 114 VAL Chi-restraints excluded: chain m residue 147 ARG Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 148 GLU Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 182 SER Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 4 LEU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 109 LYS Chi-restraints excluded: chain o residue 114 VAL Chi-restraints excluded: chain o residue 147 ARG Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 196 ASN Chi-restraints excluded: chain p residue 241 VAL Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 59 SER Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 180 LYS Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 109 LYS Chi-restraints excluded: chain r residue 114 VAL Chi-restraints excluded: chain r residue 147 ARG Chi-restraints excluded: chain r residue 148 GLU Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 114 VAL Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 148 GLU Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 182 SER Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 4 LEU Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 109 LYS Chi-restraints excluded: chain t residue 114 VAL Chi-restraints excluded: chain t residue 147 ARG Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 196 ASN Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain u residue 241 VAL Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 58 VAL Chi-restraints excluded: chain v residue 59 SER Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 180 LYS Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 109 LYS Chi-restraints excluded: chain w residue 114 VAL Chi-restraints excluded: chain w residue 147 ARG Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 148 GLU Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 182 SER Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 10.0000 chunk 600 optimal weight: 2.9990 chunk 898 optimal weight: 2.9990 chunk 452 optimal weight: 4.9990 chunk 295 optimal weight: 0.9990 chunk 291 optimal weight: 0.0000 chunk 955 optimal weight: 9.9990 chunk 1024 optimal weight: 2.9990 chunk 743 optimal weight: 0.6980 chunk 140 optimal weight: 5.9990 chunk 1181 optimal weight: 5.9990 overall best weight: 1.5390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN C 194 HIS C 196 ASN C 225 GLN F 196 ASN H 155 GLN H 194 HIS H 196 ASN H 225 GLN K 196 ASN M 155 GLN M 194 HIS M 196 ASN M 225 GLN P 196 ASN R 155 GLN R 194 HIS R 196 ASN R 225 GLN U 196 ASN W 155 GLN W 194 HIS W 196 ASN W 225 GLN Z 196 ASN 1 155 GLN 1 194 HIS 1 196 ASN 1 225 GLN 4 196 ASN 6 155 GLN 6 194 HIS 6 196 ASN 6 225 GLN 9 196 ASN b 155 GLN b 194 HIS b 196 ASN b 225 GLN e 196 ASN g 155 GLN g 194 HIS g 196 ASN g 225 GLN j 196 ASN l 155 GLN l 194 HIS l 196 ASN l 225 GLN o 196 ASN q 155 GLN q 194 HIS q 196 ASN q 225 GLN t 196 ASN v 155 GLN v 194 HIS v 196 ASN v 225 GLN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8405 moved from start: 0.2248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 124020 Z= 0.163 Angle : 0.512 9.556 169200 Z= 0.256 Chirality : 0.042 0.131 19560 Planarity : 0.003 0.021 22260 Dihedral : 4.649 18.557 17400 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 3.64 % Allowed : 14.47 % Favored : 81.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.74 (0.07), residues: 15780 helix: 2.36 (0.07), residues: 5280 sheet: 1.03 (0.07), residues: 4200 loop : 0.29 (0.09), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP d 16 HIS 0.002 0.001 HIS A 30 PHE 0.011 0.001 PHE v 82 TYR 0.006 0.001 TYR o 178 ARG 0.003 0.000 ARG E 86 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1955 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 472 poor density : 1483 time to evaluate : 9.951 Fit side-chains REVERT: A 151 ASP cc_start: 0.6127 (OUTLIER) cc_final: 0.5824 (m-30) REVERT: B 29 ARG cc_start: 0.8696 (tpm170) cc_final: 0.8433 (tpm170) REVERT: C 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8424 (mptp) REVERT: D 151 ASP cc_start: 0.6083 (OUTLIER) cc_final: 0.5820 (m-30) REVERT: E 151 ASP cc_start: 0.6277 (OUTLIER) cc_final: 0.6028 (m-30) REVERT: F 4 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7563 (mt) REVERT: F 151 ASP cc_start: 0.6121 (OUTLIER) cc_final: 0.5821 (m-30) REVERT: G 29 ARG cc_start: 0.8696 (tpm170) cc_final: 0.8436 (tpm170) REVERT: H 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: I 151 ASP cc_start: 0.6081 (OUTLIER) cc_final: 0.5811 (m-30) REVERT: J 151 ASP cc_start: 0.6267 (OUTLIER) cc_final: 0.6025 (m-30) REVERT: K 151 ASP cc_start: 0.6128 (OUTLIER) cc_final: 0.5823 (m-30) REVERT: L 29 ARG cc_start: 0.8698 (tpm170) cc_final: 0.8437 (tpm170) REVERT: M 73 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8426 (mptp) REVERT: N 151 ASP cc_start: 0.6088 (OUTLIER) cc_final: 0.5814 (m-30) REVERT: O 151 ASP cc_start: 0.6266 (OUTLIER) cc_final: 0.6022 (m-30) REVERT: P 151 ASP cc_start: 0.6123 (OUTLIER) cc_final: 0.5822 (m-30) REVERT: Q 29 ARG cc_start: 0.8695 (tpm170) cc_final: 0.8438 (tpm170) REVERT: R 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: S 151 ASP cc_start: 0.6081 (OUTLIER) cc_final: 0.5815 (m-30) REVERT: T 151 ASP cc_start: 0.6271 (OUTLIER) cc_final: 0.6023 (m-30) REVERT: U 151 ASP cc_start: 0.6127 (OUTLIER) cc_final: 0.5823 (m-30) REVERT: V 29 ARG cc_start: 0.8698 (tpm170) cc_final: 0.8437 (tpm170) REVERT: W 73 LYS cc_start: 0.8967 (OUTLIER) cc_final: 0.8426 (mptp) REVERT: X 151 ASP cc_start: 0.6089 (OUTLIER) cc_final: 0.5816 (m-30) REVERT: Y 151 ASP cc_start: 0.6267 (OUTLIER) cc_final: 0.6021 (m-30) REVERT: Z 151 ASP cc_start: 0.6123 (OUTLIER) cc_final: 0.5822 (m-30) REVERT: 0 29 ARG cc_start: 0.8695 (tpm170) cc_final: 0.8438 (tpm170) REVERT: 1 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: 2 151 ASP cc_start: 0.6081 (OUTLIER) cc_final: 0.5816 (m-30) REVERT: 3 151 ASP cc_start: 0.6271 (OUTLIER) cc_final: 0.6023 (m-30) REVERT: 4 151 ASP cc_start: 0.6128 (OUTLIER) cc_final: 0.5824 (m-30) REVERT: 5 29 ARG cc_start: 0.8696 (tpm170) cc_final: 0.8433 (tpm170) REVERT: 6 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8424 (mptp) REVERT: 7 151 ASP cc_start: 0.6083 (OUTLIER) cc_final: 0.5821 (m-30) REVERT: 8 151 ASP cc_start: 0.6276 (OUTLIER) cc_final: 0.6028 (m-30) REVERT: 9 151 ASP cc_start: 0.6121 (OUTLIER) cc_final: 0.5821 (m-30) REVERT: a 29 ARG cc_start: 0.8696 (tpm170) cc_final: 0.8436 (tpm170) REVERT: b 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: c 151 ASP cc_start: 0.6082 (OUTLIER) cc_final: 0.5810 (m-30) REVERT: d 151 ASP cc_start: 0.6268 (OUTLIER) cc_final: 0.6025 (m-30) REVERT: e 151 ASP cc_start: 0.6120 (OUTLIER) cc_final: 0.5821 (m-30) REVERT: f 29 ARG cc_start: 0.8696 (tpm170) cc_final: 0.8435 (tpm170) REVERT: g 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: h 151 ASP cc_start: 0.6080 (OUTLIER) cc_final: 0.5811 (m-30) REVERT: i 151 ASP cc_start: 0.6267 (OUTLIER) cc_final: 0.6025 (m-30) REVERT: j 151 ASP cc_start: 0.6127 (OUTLIER) cc_final: 0.5824 (m-30) REVERT: k 29 ARG cc_start: 0.8696 (tpm170) cc_final: 0.8433 (tpm170) REVERT: l 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8425 (mptp) REVERT: m 151 ASP cc_start: 0.6084 (OUTLIER) cc_final: 0.5808 (m-30) REVERT: n 151 ASP cc_start: 0.6277 (OUTLIER) cc_final: 0.6028 (m-30) REVERT: o 151 ASP cc_start: 0.6124 (OUTLIER) cc_final: 0.5822 (m-30) REVERT: p 29 ARG cc_start: 0.8695 (tpm170) cc_final: 0.8438 (tpm170) REVERT: q 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8427 (mptp) REVERT: r 151 ASP cc_start: 0.6086 (OUTLIER) cc_final: 0.5815 (m-30) REVERT: s 151 ASP cc_start: 0.6271 (OUTLIER) cc_final: 0.6023 (m-30) REVERT: t 151 ASP cc_start: 0.6128 (OUTLIER) cc_final: 0.5823 (m-30) REVERT: u 29 ARG cc_start: 0.8698 (tpm170) cc_final: 0.8437 (tpm170) REVERT: v 73 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8426 (mptp) REVERT: w 151 ASP cc_start: 0.6087 (OUTLIER) cc_final: 0.5824 (m-30) REVERT: x 151 ASP cc_start: 0.6266 (OUTLIER) cc_final: 0.6022 (m-30) outliers start: 472 outliers final: 240 residues processed: 1754 average time/residue: 2.0459 time to fit residues: 4879.0624 Evaluate side-chains 1685 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 1396 time to evaluate : 9.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 151 ASP Chi-restraints excluded: chain A residue 185 THR Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 29 ARG Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 114 VAL Chi-restraints excluded: chain D residue 151 ASP Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 114 VAL Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 151 ASP Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 4 LEU Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 114 VAL Chi-restraints excluded: chain F residue 151 ASP Chi-restraints excluded: chain F residue 185 THR Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 241 VAL Chi-restraints excluded: chain H residue 29 ARG Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 114 VAL Chi-restraints excluded: chain I residue 151 ASP Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 114 VAL Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 151 ASP Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 114 VAL Chi-restraints excluded: chain K residue 151 ASP Chi-restraints excluded: chain K residue 185 THR Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 241 VAL Chi-restraints excluded: chain M residue 29 ARG Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 114 VAL Chi-restraints excluded: chain N residue 151 ASP Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 114 VAL Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 151 ASP Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 114 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 185 THR Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 29 ARG Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 114 VAL Chi-restraints excluded: chain S residue 151 ASP Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 114 VAL Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 151 ASP Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 114 VAL Chi-restraints excluded: chain U residue 151 ASP Chi-restraints excluded: chain U residue 185 THR Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 241 VAL Chi-restraints excluded: chain W residue 29 ARG Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 151 ASP Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 114 VAL Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 151 ASP Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 114 VAL Chi-restraints excluded: chain Z residue 151 ASP Chi-restraints excluded: chain Z residue 185 THR Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 241 VAL Chi-restraints excluded: chain 1 residue 29 ARG Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 114 VAL Chi-restraints excluded: chain 2 residue 151 ASP Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 58 VAL Chi-restraints excluded: chain 3 residue 114 VAL Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 151 ASP Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 114 VAL Chi-restraints excluded: chain 4 residue 151 ASP Chi-restraints excluded: chain 4 residue 185 THR Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 241 VAL Chi-restraints excluded: chain 6 residue 29 ARG Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 114 VAL Chi-restraints excluded: chain 7 residue 151 ASP Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 58 VAL Chi-restraints excluded: chain 8 residue 114 VAL Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 151 ASP Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 114 VAL Chi-restraints excluded: chain 9 residue 151 ASP Chi-restraints excluded: chain 9 residue 185 THR Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 241 VAL Chi-restraints excluded: chain b residue 29 ARG Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 114 VAL Chi-restraints excluded: chain c residue 151 ASP Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 58 VAL Chi-restraints excluded: chain d residue 114 VAL Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 151 ASP Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 114 VAL Chi-restraints excluded: chain e residue 151 ASP Chi-restraints excluded: chain e residue 185 THR Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 241 VAL Chi-restraints excluded: chain g residue 29 ARG Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 114 VAL Chi-restraints excluded: chain h residue 151 ASP Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 114 VAL Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 151 ASP Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 114 VAL Chi-restraints excluded: chain j residue 151 ASP Chi-restraints excluded: chain j residue 185 THR Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 241 VAL Chi-restraints excluded: chain l residue 29 ARG Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 114 VAL Chi-restraints excluded: chain m residue 151 ASP Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 58 VAL Chi-restraints excluded: chain n residue 114 VAL Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 151 ASP Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 114 VAL Chi-restraints excluded: chain o residue 151 ASP Chi-restraints excluded: chain o residue 185 THR Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 241 VAL Chi-restraints excluded: chain q residue 29 ARG Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 114 VAL Chi-restraints excluded: chain r residue 151 ASP Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 114 VAL Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 151 ASP Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 114 VAL Chi-restraints excluded: chain t residue 151 ASP Chi-restraints excluded: chain t residue 185 THR Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 241 VAL Chi-restraints excluded: chain v residue 29 ARG Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 114 VAL Chi-restraints excluded: chain w residue 151 ASP Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 58 VAL Chi-restraints excluded: chain x residue 114 VAL Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 151 ASP Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 1.9990 chunk 1440 optimal weight: 2.9990 chunk 1314 optimal weight: 7.9990 chunk 1401 optimal weight: 9.9990 chunk 843 optimal weight: 1.9990 chunk 610 optimal weight: 0.0670 chunk 1100 optimal weight: 0.7980 chunk 429 optimal weight: 10.0000 chunk 1266 optimal weight: 0.0970 chunk 1325 optimal weight: 6.9990 chunk 1396 optimal weight: 0.2980 overall best weight: 0.6518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN C 194 HIS C 196 ASN C 225 GLN F 196 ASN H 155 GLN H 194 HIS H 196 ASN H 225 GLN K 196 ASN M 155 GLN M 194 HIS M 196 ASN M 225 GLN P 196 ASN R 155 GLN R 194 HIS R 196 ASN R 225 GLN U 196 ASN W 155 GLN W 194 HIS W 196 ASN W 225 GLN Z 196 ASN 1 155 GLN 1 194 HIS 1 196 ASN 1 225 GLN 4 196 ASN 6 155 GLN 6 194 HIS 6 196 ASN 6 225 GLN 9 196 ASN b 155 GLN b 194 HIS b 196 ASN b 225 GLN e 196 ASN g 155 GLN g 194 HIS g 196 ASN g 225 GLN j 196 ASN l 155 GLN l 194 HIS l 196 ASN l 225 GLN o 196 ASN q 155 GLN q 194 HIS q 196 ASN q 225 GLN t 196 ASN v 155 GLN v 194 HIS v 196 ASN v 225 GLN Total number of N/Q/H flips: 60 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.2384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 124020 Z= 0.117 Angle : 0.480 9.921 169200 Z= 0.237 Chirality : 0.041 0.128 19560 Planarity : 0.003 0.021 22260 Dihedral : 4.277 16.877 17400 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.73 % Favored : 98.27 % Rotamer: Outliers : 1.69 % Allowed : 16.53 % Favored : 81.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.94 (0.07), residues: 15780 helix: 2.57 (0.07), residues: 5280 sheet: 1.04 (0.07), residues: 4200 loop : 0.43 (0.09), residues: 6300 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP c 16 HIS 0.002 0.000 HIS 4 30 PHE 0.009 0.001 PHE Q 82 TYR 0.005 0.001 TYR U 178 ARG 0.002 0.000 ARG e 218 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1781 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1562 time to evaluate : 10.200 Fit side-chains REVERT: A 147 ARG cc_start: 0.7555 (mmm-85) cc_final: 0.7354 (mpt90) REVERT: B 29 ARG cc_start: 0.8647 (tpm170) cc_final: 0.8389 (tpm170) REVERT: C 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8322 (mptp) REVERT: G 29 ARG cc_start: 0.8647 (tpm170) cc_final: 0.8391 (tpm170) REVERT: H 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8326 (mptp) REVERT: K 147 ARG cc_start: 0.7557 (mmm-85) cc_final: 0.7355 (mpt90) REVERT: L 29 ARG cc_start: 0.8648 (tpm170) cc_final: 0.8394 (tpm170) REVERT: M 73 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8324 (mptp) REVERT: P 248 GLU cc_start: 0.8198 (tt0) cc_final: 0.7988 (tt0) REVERT: Q 29 ARG cc_start: 0.8646 (tpm170) cc_final: 0.8394 (tpm170) REVERT: R 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8326 (mptp) REVERT: U 147 ARG cc_start: 0.7556 (mmm-85) cc_final: 0.7355 (mpt90) REVERT: V 29 ARG cc_start: 0.8648 (tpm170) cc_final: 0.8394 (tpm170) REVERT: W 73 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8324 (mptp) REVERT: 0 29 ARG cc_start: 0.8645 (tpm170) cc_final: 0.8395 (tpm170) REVERT: 1 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8325 (mptp) REVERT: 4 147 ARG cc_start: 0.7555 (mmm-85) cc_final: 0.7355 (mpt90) REVERT: 5 29 ARG cc_start: 0.8647 (tpm170) cc_final: 0.8389 (tpm170) REVERT: 6 73 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8322 (mptp) REVERT: a 29 ARG cc_start: 0.8647 (tpm170) cc_final: 0.8392 (tpm170) REVERT: b 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8325 (mptp) REVERT: f 29 ARG cc_start: 0.8647 (tpm170) cc_final: 0.8391 (tpm170) REVERT: g 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8326 (mptp) REVERT: j 147 ARG cc_start: 0.7555 (mmm-85) cc_final: 0.7354 (mpt90) REVERT: k 29 ARG cc_start: 0.8647 (tpm170) cc_final: 0.8390 (tpm170) REVERT: l 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8322 (mptp) REVERT: p 29 ARG cc_start: 0.8645 (tpm170) cc_final: 0.8394 (tpm170) REVERT: q 73 LYS cc_start: 0.8946 (OUTLIER) cc_final: 0.8326 (mptp) REVERT: t 147 ARG cc_start: 0.7557 (mmm-85) cc_final: 0.7356 (mpt90) REVERT: u 29 ARG cc_start: 0.8649 (tpm170) cc_final: 0.8394 (tpm170) REVERT: v 73 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8323 (mptp) outliers start: 219 outliers final: 121 residues processed: 1665 average time/residue: 2.1636 time to fit residues: 4888.7149 Evaluate side-chains 1569 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 1436 time to evaluate : 9.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 241 VAL Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 241 VAL Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 241 VAL Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 241 VAL Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 241 VAL Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 241 VAL Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 241 VAL Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 241 VAL Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 241 VAL Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 241 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 0.7980 chunk 1481 optimal weight: 10.0000 chunk 904 optimal weight: 0.8980 chunk 702 optimal weight: 0.7980 chunk 1029 optimal weight: 9.9990 chunk 1554 optimal weight: 5.9990 chunk 1430 optimal weight: 7.9990 chunk 1237 optimal weight: 4.9990 chunk 128 optimal weight: 7.9990 chunk 955 optimal weight: 9.9990 chunk 758 optimal weight: 7.9990 overall best weight: 2.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN C 194 HIS C 225 GLN F 196 ASN H 155 GLN H 194 HIS H 225 GLN K 196 ASN M 155 GLN M 194 HIS M 225 GLN P 196 ASN R 155 GLN R 194 HIS R 225 GLN U 196 ASN W 155 GLN W 194 HIS W 225 GLN Z 196 ASN 1 155 GLN 1 194 HIS 1 225 GLN 4 196 ASN 6 155 GLN 6 194 HIS 6 225 GLN 9 196 ASN b 155 GLN b 194 HIS b 225 GLN e 196 ASN g 155 GLN g 194 HIS g 225 GLN j 196 ASN l 155 GLN l 194 HIS l 225 GLN o 196 ASN q 155 GLN q 194 HIS q 225 GLN t 196 ASN v 155 GLN v 194 HIS v 225 GLN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8418 moved from start: 0.2306 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 124020 Z= 0.231 Angle : 0.543 9.845 169200 Z= 0.272 Chirality : 0.044 0.137 19560 Planarity : 0.003 0.023 22260 Dihedral : 4.676 20.388 17400 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 1.69 % Allowed : 16.84 % Favored : 81.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.86 (0.07), residues: 15780 helix: 2.49 (0.07), residues: 5280 sheet: 0.96 (0.08), residues: 4260 loop : 0.44 (0.09), residues: 6240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP k 101 HIS 0.003 0.001 HIS 7 68 PHE 0.014 0.002 PHE 6 82 TYR 0.007 0.001 TYR U 178 ARG 0.003 0.000 ARG c 79 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1638 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1419 time to evaluate : 10.099 Fit side-chains REVERT: B 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8372 (tpm170) REVERT: C 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8453 (mptp) REVERT: G 29 ARG cc_start: 0.8642 (tpm170) cc_final: 0.8374 (tpm170) REVERT: H 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8453 (mptp) REVERT: L 29 ARG cc_start: 0.8644 (tpm170) cc_final: 0.8376 (tpm170) REVERT: M 73 LYS cc_start: 0.8967 (OUTLIER) cc_final: 0.8466 (mptp) REVERT: P 248 GLU cc_start: 0.8231 (tt0) cc_final: 0.8028 (tt0) REVERT: Q 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8376 (tpm170) REVERT: R 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8453 (mptp) REVERT: V 29 ARG cc_start: 0.8645 (tpm170) cc_final: 0.8375 (tpm170) REVERT: W 73 LYS cc_start: 0.8967 (OUTLIER) cc_final: 0.8467 (mptp) REVERT: 0 29 ARG cc_start: 0.8660 (tpm170) cc_final: 0.8397 (tpm170) REVERT: 1 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8467 (mptp) REVERT: 5 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8371 (tpm170) REVERT: 6 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8453 (mptp) REVERT: a 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8374 (tpm170) REVERT: b 73 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8452 (mptp) REVERT: f 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8374 (tpm170) REVERT: g 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8453 (mptp) REVERT: k 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8372 (tpm170) REVERT: l 73 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8453 (mptp) REVERT: p 29 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8376 (tpm170) REVERT: q 73 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8466 (mptp) REVERT: u 29 ARG cc_start: 0.8644 (tpm170) cc_final: 0.8377 (tpm170) REVERT: v 73 LYS cc_start: 0.8967 (OUTLIER) cc_final: 0.8467 (mptp) outliers start: 219 outliers final: 180 residues processed: 1563 average time/residue: 2.0987 time to fit residues: 4434.0823 Evaluate side-chains 1574 residues out of total 12960 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 1382 time to evaluate : 9.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 241 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 114 VAL Chi-restraints excluded: chain B residue 134 SER Chi-restraints excluded: chain B residue 185 THR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 73 LYS Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain C residue 134 SER Chi-restraints excluded: chain C residue 185 THR Chi-restraints excluded: chain C residue 241 VAL Chi-restraints excluded: chain D residue 185 THR Chi-restraints excluded: chain D residue 241 VAL Chi-restraints excluded: chain E residue 185 THR Chi-restraints excluded: chain E residue 241 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 241 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 114 VAL Chi-restraints excluded: chain G residue 134 SER Chi-restraints excluded: chain G residue 185 THR Chi-restraints excluded: chain G residue 241 VAL Chi-restraints excluded: chain H residue 73 LYS Chi-restraints excluded: chain H residue 114 VAL Chi-restraints excluded: chain H residue 134 SER Chi-restraints excluded: chain H residue 185 THR Chi-restraints excluded: chain H residue 241 VAL Chi-restraints excluded: chain I residue 185 THR Chi-restraints excluded: chain I residue 241 VAL Chi-restraints excluded: chain J residue 185 THR Chi-restraints excluded: chain J residue 241 VAL Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 241 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 114 VAL Chi-restraints excluded: chain L residue 134 SER Chi-restraints excluded: chain L residue 185 THR Chi-restraints excluded: chain L residue 241 VAL Chi-restraints excluded: chain M residue 73 LYS Chi-restraints excluded: chain M residue 114 VAL Chi-restraints excluded: chain M residue 134 SER Chi-restraints excluded: chain M residue 185 THR Chi-restraints excluded: chain M residue 241 VAL Chi-restraints excluded: chain N residue 185 THR Chi-restraints excluded: chain N residue 241 VAL Chi-restraints excluded: chain O residue 185 THR Chi-restraints excluded: chain O residue 241 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 241 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 114 VAL Chi-restraints excluded: chain Q residue 134 SER Chi-restraints excluded: chain Q residue 185 THR Chi-restraints excluded: chain Q residue 241 VAL Chi-restraints excluded: chain R residue 73 LYS Chi-restraints excluded: chain R residue 114 VAL Chi-restraints excluded: chain R residue 134 SER Chi-restraints excluded: chain R residue 185 THR Chi-restraints excluded: chain R residue 241 VAL Chi-restraints excluded: chain S residue 185 THR Chi-restraints excluded: chain S residue 241 VAL Chi-restraints excluded: chain T residue 185 THR Chi-restraints excluded: chain T residue 241 VAL Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 241 VAL Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 114 VAL Chi-restraints excluded: chain V residue 134 SER Chi-restraints excluded: chain V residue 185 THR Chi-restraints excluded: chain V residue 241 VAL Chi-restraints excluded: chain W residue 73 LYS Chi-restraints excluded: chain W residue 114 VAL Chi-restraints excluded: chain W residue 134 SER Chi-restraints excluded: chain W residue 185 THR Chi-restraints excluded: chain W residue 241 VAL Chi-restraints excluded: chain X residue 185 THR Chi-restraints excluded: chain X residue 241 VAL Chi-restraints excluded: chain Y residue 185 THR Chi-restraints excluded: chain Y residue 241 VAL Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 241 VAL Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 114 VAL Chi-restraints excluded: chain 0 residue 134 SER Chi-restraints excluded: chain 0 residue 185 THR Chi-restraints excluded: chain 0 residue 241 VAL Chi-restraints excluded: chain 1 residue 73 LYS Chi-restraints excluded: chain 1 residue 114 VAL Chi-restraints excluded: chain 1 residue 134 SER Chi-restraints excluded: chain 1 residue 185 THR Chi-restraints excluded: chain 1 residue 241 VAL Chi-restraints excluded: chain 2 residue 185 THR Chi-restraints excluded: chain 2 residue 241 VAL Chi-restraints excluded: chain 3 residue 185 THR Chi-restraints excluded: chain 3 residue 241 VAL Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 241 VAL Chi-restraints excluded: chain 5 residue 58 VAL Chi-restraints excluded: chain 5 residue 114 VAL Chi-restraints excluded: chain 5 residue 134 SER Chi-restraints excluded: chain 5 residue 185 THR Chi-restraints excluded: chain 5 residue 241 VAL Chi-restraints excluded: chain 6 residue 73 LYS Chi-restraints excluded: chain 6 residue 114 VAL Chi-restraints excluded: chain 6 residue 134 SER Chi-restraints excluded: chain 6 residue 185 THR Chi-restraints excluded: chain 6 residue 241 VAL Chi-restraints excluded: chain 7 residue 185 THR Chi-restraints excluded: chain 7 residue 241 VAL Chi-restraints excluded: chain 8 residue 185 THR Chi-restraints excluded: chain 8 residue 241 VAL Chi-restraints excluded: chain 9 residue 58 VAL Chi-restraints excluded: chain 9 residue 241 VAL Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 114 VAL Chi-restraints excluded: chain a residue 134 SER Chi-restraints excluded: chain a residue 185 THR Chi-restraints excluded: chain a residue 241 VAL Chi-restraints excluded: chain b residue 73 LYS Chi-restraints excluded: chain b residue 114 VAL Chi-restraints excluded: chain b residue 134 SER Chi-restraints excluded: chain b residue 185 THR Chi-restraints excluded: chain b residue 241 VAL Chi-restraints excluded: chain c residue 185 THR Chi-restraints excluded: chain c residue 241 VAL Chi-restraints excluded: chain d residue 185 THR Chi-restraints excluded: chain d residue 241 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 241 VAL Chi-restraints excluded: chain f residue 58 VAL Chi-restraints excluded: chain f residue 114 VAL Chi-restraints excluded: chain f residue 134 SER Chi-restraints excluded: chain f residue 185 THR Chi-restraints excluded: chain f residue 241 VAL Chi-restraints excluded: chain g residue 73 LYS Chi-restraints excluded: chain g residue 114 VAL Chi-restraints excluded: chain g residue 134 SER Chi-restraints excluded: chain g residue 185 THR Chi-restraints excluded: chain g residue 241 VAL Chi-restraints excluded: chain h residue 185 THR Chi-restraints excluded: chain h residue 241 VAL Chi-restraints excluded: chain i residue 185 THR Chi-restraints excluded: chain i residue 241 VAL Chi-restraints excluded: chain j residue 58 VAL Chi-restraints excluded: chain j residue 241 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 114 VAL Chi-restraints excluded: chain k residue 134 SER Chi-restraints excluded: chain k residue 185 THR Chi-restraints excluded: chain k residue 241 VAL Chi-restraints excluded: chain l residue 73 LYS Chi-restraints excluded: chain l residue 114 VAL Chi-restraints excluded: chain l residue 134 SER Chi-restraints excluded: chain l residue 185 THR Chi-restraints excluded: chain l residue 241 VAL Chi-restraints excluded: chain m residue 185 THR Chi-restraints excluded: chain m residue 241 VAL Chi-restraints excluded: chain n residue 185 THR Chi-restraints excluded: chain n residue 241 VAL Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 241 VAL Chi-restraints excluded: chain p residue 58 VAL Chi-restraints excluded: chain p residue 114 VAL Chi-restraints excluded: chain p residue 134 SER Chi-restraints excluded: chain p residue 185 THR Chi-restraints excluded: chain p residue 241 VAL Chi-restraints excluded: chain q residue 73 LYS Chi-restraints excluded: chain q residue 114 VAL Chi-restraints excluded: chain q residue 134 SER Chi-restraints excluded: chain q residue 185 THR Chi-restraints excluded: chain q residue 241 VAL Chi-restraints excluded: chain r residue 185 THR Chi-restraints excluded: chain r residue 241 VAL Chi-restraints excluded: chain s residue 185 THR Chi-restraints excluded: chain s residue 241 VAL Chi-restraints excluded: chain t residue 58 VAL Chi-restraints excluded: chain t residue 241 VAL Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 114 VAL Chi-restraints excluded: chain u residue 134 SER Chi-restraints excluded: chain u residue 185 THR Chi-restraints excluded: chain u residue 241 VAL Chi-restraints excluded: chain v residue 73 LYS Chi-restraints excluded: chain v residue 114 VAL Chi-restraints excluded: chain v residue 134 SER Chi-restraints excluded: chain v residue 185 THR Chi-restraints excluded: chain v residue 241 VAL Chi-restraints excluded: chain w residue 185 THR Chi-restraints excluded: chain w residue 241 VAL Chi-restraints excluded: chain x residue 185 THR Chi-restraints excluded: chain x residue 241 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 10.0000 chunk 1318 optimal weight: 6.9990 chunk 379 optimal weight: 10.0000 chunk 1141 optimal weight: 5.9990 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 0.8980 chunk 1239 optimal weight: 9.9990 chunk 518 optimal weight: 3.9990 chunk 1272 optimal weight: 4.9990 chunk 156 optimal weight: 6.9990 chunk 228 optimal weight: 6.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 194 HIS C 225 GLN F 196 ASN H 194 HIS H 225 GLN K 196 ASN M 194 HIS M 225 GLN P 196 ASN R 194 HIS R 225 GLN U 196 ASN W 194 HIS W 225 GLN Z 196 ASN 1 194 HIS 1 225 GLN 4 196 ASN 6 194 HIS 6 225 GLN 9 196 ASN b 194 HIS b 225 GLN e 196 ASN g 194 HIS g 225 GLN j 196 ASN l 194 HIS l 225 GLN o 196 ASN q 194 HIS q 225 GLN t 196 ASN v 194 HIS v 225 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3350 r_free = 0.3350 target = 0.122722 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3142 r_free = 0.3142 target = 0.107533 restraints weight = 127284.599| |-----------------------------------------------------------------------------| r_work (start): 0.3148 rms_B_bonded: 0.79 r_work: 0.3056 rms_B_bonded: 1.28 restraints_weight: 0.5000 r_work: 0.2955 rms_B_bonded: 2.28 restraints_weight: 0.2500 r_work (final): 0.2955 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8623 moved from start: 0.2310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 124020 Z= 0.355 Angle : 0.613 10.146 169200 Z= 0.312 Chirality : 0.047 0.152 19560 Planarity : 0.004 0.029 22260 Dihedral : 5.081 22.381 17400 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.10 % Favored : 97.90 % Rotamer: Outliers : 2.14 % Allowed : 16.68 % Favored : 81.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.69 (0.07), residues: 15780 helix: 2.21 (0.07), residues: 5280 sheet: 0.98 (0.08), residues: 3900 loop : 0.41 (0.08), residues: 6600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 101 HIS 0.005 0.001 HIS 2 68 PHE 0.016 0.003 PHE v 82 TYR 0.009 0.002 TYR m 123 ARG 0.004 0.001 ARG w 79 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 59234.27 seconds wall clock time: 1016 minutes 14.70 seconds (60974.70 seconds total)