Starting phenix.real_space_refine on Fri Feb 16 15:20:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpa_3535/02_2024/5mpa_3535_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpa_3535/02_2024/5mpa_3535.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpa_3535/02_2024/5mpa_3535.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpa_3535/02_2024/5mpa_3535.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpa_3535/02_2024/5mpa_3535_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5mpa_3535/02_2024/5mpa_3535_updated.pdb" } resolution = 4.5 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= -0.000 sd= 0.005 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: 6 Type Number sf(0) Gaussians P 17 5.49 5 Mg 6 5.21 5 S 245 5.16 5 C 42802 2.51 5 N 11637 2.21 5 O 13176 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "a TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 4": "OD1" <-> "OD2" Residue "a GLU 20": "OE1" <-> "OE2" Residue "a ASP 80": "OD1" <-> "OD2" Residue "a GLU 91": "OE1" <-> "OE2" Residue "a GLU 94": "OE1" <-> "OE2" Residue "a GLU 139": "OE1" <-> "OE2" Residue "a GLU 140": "OE1" <-> "OE2" Residue "a GLU 174": "OE1" <-> "OE2" Residue "a GLU 188": "OE1" <-> "OE2" Residue "a GLU 191": "OE1" <-> "OE2" Residue "a GLU 215": "OE1" <-> "OE2" Residue "a GLU 230": "OE1" <-> "OE2" Residue "a GLU 233": "OE1" <-> "OE2" Residue "a GLU 234": "OE1" <-> "OE2" Residue "a GLU 241": "OE1" <-> "OE2" Residue "b ASP 3": "OD1" <-> "OD2" Residue "b GLU 59": "OE1" <-> "OE2" Residue "b GLU 103": "OE1" <-> "OE2" Residue "b GLU 141": "OE1" <-> "OE2" Residue "b GLU 182": "OE1" <-> "OE2" Residue "b GLU 186": "OE1" <-> "OE2" Residue "b GLU 198": "OE1" <-> "OE2" Residue "b GLU 203": "OE1" <-> "OE2" Residue "b GLU 248": "OE1" <-> "OE2" Residue "c GLU 15": "OE1" <-> "OE2" Residue "c GLU 22": "OE1" <-> "OE2" Residue "c GLU 48": "OE1" <-> "OE2" Residue "c GLU 63": "OE1" <-> "OE2" Residue "c TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 103": "OE1" <-> "OE2" Residue "c GLU 108": "OE1" <-> "OE2" Residue "c ARG 112": "NH1" <-> "NH2" Residue "c PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 181": "OD1" <-> "OD2" Residue "c ASP 182": "OD1" <-> "OD2" Residue "c GLU 190": "OE1" <-> "OE2" Residue "c GLU 223": "OE1" <-> "OE2" Residue "c GLU 233": "OE1" <-> "OE2" Residue "d GLU 19": "OE1" <-> "OE2" Residue "d PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 105": "OE1" <-> "OE2" Residue "d ARG 109": "NH1" <-> "NH2" Residue "d PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 142": "OE1" <-> "OE2" Residue "d TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 164": "NH1" <-> "NH2" Residue "d GLU 171": "OE1" <-> "OE2" Residue "d GLU 188": "OE1" <-> "OE2" Residue "d GLU 199": "OE1" <-> "OE2" Residue "d GLU 226": "OE1" <-> "OE2" Residue "e GLU 10": "OE1" <-> "OE2" Residue "e GLU 17": "OE1" <-> "OE2" Residue "e GLU 21": "OE1" <-> "OE2" Residue "e GLU 43": "OE1" <-> "OE2" Residue "e GLU 52": "OE1" <-> "OE2" Residue "e GLU 57": "OE1" <-> "OE2" Residue "e ARG 64": "NH1" <-> "NH2" Residue "e ASP 110": "OD1" <-> "OD2" Residue "e GLU 117": "OE1" <-> "OE2" Residue "e TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 169": "OE1" <-> "OE2" Residue "e GLU 178": "OE1" <-> "OE2" Residue "e GLU 187": "OE1" <-> "OE2" Residue "e GLU 189": "OE1" <-> "OE2" Residue "e GLU 230": "OE1" <-> "OE2" Residue "e GLU 237": "OE1" <-> "OE2" Residue "e GLU 239": "OE1" <-> "OE2" Residue "f GLU 22": "OE1" <-> "OE2" Residue "f GLU 26": "OE1" <-> "OE2" Residue "f GLU 54": "OE1" <-> "OE2" Residue "f GLU 67": "OE1" <-> "OE2" Residue "f PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 145": "OE1" <-> "OE2" Residue "f PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 154": "OE1" <-> "OE2" Residue "f GLU 187": "OE1" <-> "OE2" Residue "f GLU 194": "OE1" <-> "OE2" Residue "f GLU 203": "OE1" <-> "OE2" Residue "g GLU 21": "OE1" <-> "OE2" Residue "g GLU 28": "OE1" <-> "OE2" Residue "g GLU 90": "OE1" <-> "OE2" Residue "g PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 148": "OE1" <-> "OE2" Residue "g TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 173": "OE1" <-> "OE2" Residue "g GLU 181": "OE1" <-> "OE2" Residue "g GLU 209": "OE1" <-> "OE2" Residue "g GLU 211": "OE1" <-> "OE2" Residue "g ASP 230": "OD1" <-> "OD2" Residue "g GLU 234": "OE1" <-> "OE2" Residue "g GLU 242": "OE1" <-> "OE2" Residue "h PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 84": "OE1" <-> "OE2" Residue "h GLU 88": "OE1" <-> "OE2" Residue "h TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 149": "OE1" <-> "OE2" Residue "h PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 184": "OE1" <-> "OE2" Residue "i ASP 28": "OD1" <-> "OD2" Residue "i TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 139": "OE1" <-> "OE2" Residue "i ASP 145": "OD1" <-> "OD2" Residue "i GLU 149": "OE1" <-> "OE2" Residue "i GLU 150": "OE1" <-> "OE2" Residue "i GLU 185": "OE1" <-> "OE2" Residue "i GLU 197": "OE1" <-> "OE2" Residue "i GLU 225": "OE1" <-> "OE2" Residue "i GLU 226": "OE1" <-> "OE2" Residue "j ASP 2": "OD1" <-> "OD2" Residue "j GLU 40": "OE1" <-> "OE2" Residue "j GLU 64": "OE1" <-> "OE2" Residue "j GLU 78": "OE1" <-> "OE2" Residue "j ARG 98": "NH1" <-> "NH2" Residue "j PHE 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 158": "OE1" <-> "OE2" Residue "j GLU 160": "OE1" <-> "OE2" Residue "j GLU 164": "OE1" <-> "OE2" Residue "j GLU 193": "OE1" <-> "OE2" Residue "j ASP 204": "OD1" <-> "OD2" Residue "k ARG 23": "NH1" <-> "NH2" Residue "k GLU 49": "OE1" <-> "OE2" Residue "k ASP 52": "OD1" <-> "OD2" Residue "k GLU 58": "OE1" <-> "OE2" Residue "k TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 71": "OE1" <-> "OE2" Residue "k GLU 74": "OE1" <-> "OE2" Residue "k GLU 115": "OE1" <-> "OE2" Residue "k ASP 145": "OD1" <-> "OD2" Residue "k GLU 155": "OE1" <-> "OE2" Residue "k GLU 156": "OE1" <-> "OE2" Residue "k GLU 167": "OE1" <-> "OE2" Residue "l GLU 36": "OE1" <-> "OE2" Residue "l GLU 56": "OE1" <-> "OE2" Residue "l GLU 67": "OE1" <-> "OE2" Residue "l GLU 70": "OE1" <-> "OE2" Residue "l ARG 121": "NH1" <-> "NH2" Residue "l GLU 182": "OE1" <-> "OE2" Residue "l GLU 195": "OE1" <-> "OE2" Residue "l GLU 202": "OE1" <-> "OE2" Residue "l GLU 204": "OE1" <-> "OE2" Residue "m GLU 18": "OE1" <-> "OE2" Residue "m PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ASP 26": "OD1" <-> "OD2" Residue "m ARG 28": "NH1" <-> "NH2" Residue "m GLU 40": "OE1" <-> "OE2" Residue "m TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 116": "OE1" <-> "OE2" Residue "m PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 132": "OE1" <-> "OE2" Residue "m GLU 134": "OE1" <-> "OE2" Residue "m GLU 161": "OE1" <-> "OE2" Residue "m GLU 193": "OE1" <-> "OE2" Residue "m GLU 215": "OE1" <-> "OE2" Residue "m GLU 218": "OE1" <-> "OE2" Residue "n GLU 40": "OE1" <-> "OE2" Residue "n GLU 64": "OE1" <-> "OE2" Residue "n GLU 85": "OE1" <-> "OE2" Residue "n GLU 94": "OE1" <-> "OE2" Residue "n TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 162": "OE1" <-> "OE2" Residue "n ARG 182": "NH1" <-> "NH2" Residue "n TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 215": "OE1" <-> "OE2" Residue "A TYR 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 139": "OE1" <-> "OE2" Residue "A TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 196": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 230": "OE1" <-> "OE2" Residue "B ASP 3": "OD1" <-> "OD2" Residue "B PHE 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 151": "OD1" <-> "OD2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 176": "OE1" <-> "OE2" Residue "B GLU 201": "OE1" <-> "OE2" Residue "B PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 210": "OE1" <-> "OE2" Residue "B GLU 217": "OE1" <-> "OE2" Residue "B PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 242": "OE1" <-> "OE2" Residue "C TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 57": "OE1" <-> "OE2" Residue "C TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 211": "OE1" <-> "OE2" Residue "D PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 164": "NH1" <-> "NH2" Residue "D GLU 174": "OE1" <-> "OE2" Residue "D TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 181": "OE1" <-> "OE2" Residue "D GLU 187": "OE1" <-> "OE2" Residue "D GLU 188": "OE1" <-> "OE2" Residue "D GLU 199": "OE1" <-> "OE2" Residue "D GLU 209": "OE1" <-> "OE2" Residue "E GLU 52": "OE1" <-> "OE2" Residue "E TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 97": "OE1" <-> "OE2" Residue "E GLU 117": "OE1" <-> "OE2" Residue "E PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 187": "OE1" <-> "OE2" Residue "E GLU 226": "OE1" <-> "OE2" Residue "E GLU 234": "OE1" <-> "OE2" Residue "F PHE 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 203": "OE1" <-> "OE2" Residue "G PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 181": "OE1" <-> "OE2" Residue "G GLU 205": "OE1" <-> "OE2" Residue "G PHE 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 166": "OD1" <-> "OD2" Residue "1 GLU 192": "OE1" <-> "OE2" Residue "2 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 97": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 179": "OE1" <-> "OE2" Residue "2 GLU 197": "OE1" <-> "OE2" Residue "2 GLU 198": "OE1" <-> "OE2" Residue "2 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 222": "OD1" <-> "OD2" Residue "3 PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 98": "NH1" <-> "NH2" Residue "3 GLU 193": "OE1" <-> "OE2" Residue "4 ARG 23": "NH1" <-> "NH2" Residue "4 TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 67": "OE1" <-> "OE2" Residue "5 GLU 72": "OE1" <-> "OE2" Residue "5 PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 182": "OE1" <-> "OE2" Residue "6 TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 188": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 GLU 203": "OE1" <-> "OE2" Residue "6 GLU 215": "OE1" <-> "OE2" Residue "7 ASP 25": "OD1" <-> "OD2" Residue "7 PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 64": "OE1" <-> "OE2" Residue "7 GLU 73": "OE1" <-> "OE2" Residue "7 TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 162": "OE1" <-> "OE2" Residue "7 PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 GLU 215": "OE1" <-> "OE2" Residue "7 PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 177": "OD1" <-> "OD2" Residue "H GLU 202": "OE1" <-> "OE2" Residue "H GLU 219": "OE1" <-> "OE2" Residue "H PHE 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 293": "OE1" <-> "OE2" Residue "H GLU 310": "OE1" <-> "OE2" Residue "H PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 372": "OD1" <-> "OD2" Residue "H GLU 405": "OE1" <-> "OE2" Residue "H PHE 443": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 463": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 466": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 61": "NH1" <-> "NH2" Residue "I GLU 91": "OE1" <-> "OE2" Residue "I GLU 111": "OE1" <-> "OE2" Residue "I PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 142": "OE1" <-> "OE2" Residue "I TYR 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 188": "OE1" <-> "OE2" Residue "I GLU 193": "OE1" <-> "OE2" Residue "I GLU 210": "OE1" <-> "OE2" Residue "I GLU 273": "OE1" <-> "OE2" Residue "I GLU 299": "OE1" <-> "OE2" Residue "I ASP 354": "OD1" <-> "OD2" Residue "I ASP 386": "OD1" <-> "OD2" Residue "K TYR 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 291": "OE1" <-> "OE2" Residue "K GLU 365": "OE1" <-> "OE2" Residue "L TYR 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 107": "OE1" <-> "OE2" Residue "L TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 274": "OE1" <-> "OE2" Residue "L GLU 354": "OE1" <-> "OE2" Residue "L PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 397": "OE1" <-> "OE2" Residue "L GLU 429": "OE1" <-> "OE2" Residue "M GLU 29": "OE1" <-> "OE2" Residue "M TYR 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 162": "OE1" <-> "OE2" Residue "M GLU 174": "OE1" <-> "OE2" Residue "M TYR 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 258": "OE1" <-> "OE2" Residue "M GLU 272": "OE1" <-> "OE2" Residue "M GLU 282": "OE1" <-> "OE2" Residue "M GLU 300": "OE1" <-> "OE2" Residue "M ARG 425": "NH1" <-> "NH2" Residue "J GLU 16": "OE1" <-> "OE2" Residue "J TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 232": "OE1" <-> "OE2" Residue "J GLU 249": "OE1" <-> "OE2" Residue "J ARG 306": "NH1" <-> "NH2" Residue "J GLU 348": "OE1" <-> "OE2" Residue "J GLU 395": "OE1" <-> "OE2" Time to flip residues: 0.17s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 67883 Number of models: 1 Model: "" Number of chains: 40 Chain: "a" Number of atoms: 1907 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1907 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} Chain: "b" Number of atoms: 1915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1915 Classifications: {'peptide': 250} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain: "c" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1904 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 5, 'TRANS': 238} Chain: "d" Number of atoms: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1881 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 10, 'TRANS': 229} Chain: "e" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1861 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 4, 'TRANS': 237} Chain: "f" Number of atoms: 1773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1773 Classifications: {'peptide': 231} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 224} Chain: "g" Number of atoms: 1892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1892 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 9, 'TRANS': 233} Chain: "h" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1512 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 191} Chain: "i" Number of atoms: 1719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1719 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 6, 'TRANS': 219} Chain: "j" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 196} Chain: "k" Number of atoms: 1561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1561 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 7, 'TRANS': 187} Chain: "l" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1644 Classifications: {'peptide': 212} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 209} Chain: "m" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1757 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "n" Number of atoms: 1815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1815 Classifications: {'peptide': 232} Link IDs: {'PTRANS': 8, 'TRANS': 223} Chain: "A" Number of atoms: 1907 Number of conformers: 1 Conformer: "" Number of residues, atoms: 241, 1907 Classifications: {'peptide': 241} Link IDs: {'PTRANS': 10, 'TRANS': 230} Chain: "B" Number of atoms: 1915 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 1915 Classifications: {'peptide': 250} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 12, 'TRANS': 237} Chain: "C" Number of atoms: 1904 Number of conformers: 1 Conformer: "" Number of residues, atoms: 244, 1904 Classifications: {'peptide': 244} Link IDs: {'PTRANS': 5, 'TRANS': 238} Chain: "D" Number of atoms: 1881 Number of conformers: 1 Conformer: "" Number of residues, atoms: 240, 1881 Classifications: {'peptide': 240} Link IDs: {'PTRANS': 10, 'TRANS': 229} Chain: "E" Number of atoms: 1861 Number of conformers: 1 Conformer: "" Number of residues, atoms: 242, 1861 Classifications: {'peptide': 242} Link IDs: {'PTRANS': 4, 'TRANS': 237} Chain: "F" Number of atoms: 1795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1795 Classifications: {'peptide': 233} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 226} Chain: "G" Number of atoms: 1892 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1892 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 9, 'TRANS': 233} Chain: "1" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 196, 1512 Classifications: {'peptide': 196} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 191} Chain: "2" Number of atoms: 1719 Number of conformers: 1 Conformer: "" Number of residues, atoms: 226, 1719 Classifications: {'peptide': 226} Link IDs: {'PTRANS': 6, 'TRANS': 219} Chain: "3" Number of atoms: 1581 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1581 Classifications: {'peptide': 204} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 196} Chain: "4" Number of atoms: 1561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1561 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 7, 'TRANS': 187} Chain: "5" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1644 Classifications: {'peptide': 212} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 209} Chain: "6" Number of atoms: 1757 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1757 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 214} Chain: "7" Number of atoms: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 229, 1790 Classifications: {'peptide': 229} Link IDs: {'PTRANS': 8, 'TRANS': 220} Chain: "H" Number of atoms: 3053 Number of conformers: 1 Conformer: "" Number of residues, atoms: 390, 3053 Classifications: {'peptide': 390} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 368} Chain breaks: 1 Chain: "I" Number of atoms: 3022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 385, 3022 Classifications: {'peptide': 385} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 15, 'TRANS': 367} Chain: "K" Number of atoms: 3078 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3078 Classifications: {'peptide': 389} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 15, 'TRANS': 371} Chain: "L" Number of atoms: 3082 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 3082 Classifications: {'peptide': 388} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 370} Chain: "M" Number of atoms: 2986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 381, 2986 Classifications: {'peptide': 381} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 13, 'TRANS': 365} Chain breaks: 1 Chain: "J" Number of atoms: 3033 Number of conformers: 1 Conformer: "" Number of residues, atoms: 386, 3033 Classifications: {'peptide': 386} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 369} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 26.02, per 1000 atoms: 0.38 Number of scatterers: 67883 At special positions: 0 Unit cell: (291.18, 189.06, 175.26, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 245 16.00 P 17 15.00 Mg 6 11.99 O 13176 8.00 N 11637 7.00 C 42802 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 Atom "HETATM67720 O3A ATP H 502 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=3, symmetry=0 Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 23.36 Conformation dependent library (CDL) restraints added in 9.0 seconds 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16006 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 242 helices and 81 sheets defined 35.8% alpha, 17.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.95 Creating SS restraints... Processing helix chain 'a' and resid 3 through 5 No H-bonds generated for 'chain 'a' and resid 3 through 5' Processing helix chain 'a' and resid 17 through 26 removed outlier: 3.747A pdb=" N PHE a 23 " --> pdb=" O VAL a 19 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS a 24 " --> pdb=" O GLU a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 78 through 98 removed outlier: 3.509A pdb=" N ARG a 96 " --> pdb=" O ALA a 92 " (cutoff:3.500A) Processing helix chain 'a' and resid 105 through 121 removed outlier: 3.848A pdb=" N TYR a 119 " --> pdb=" O LEU a 115 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N THR a 120 " --> pdb=" O SER a 116 " (cutoff:3.500A) Processing helix chain 'a' and resid 164 through 180 removed outlier: 4.511A pdb=" N GLN a 167 " --> pdb=" O PRO a 164 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N GLU a 168 " --> pdb=" O LYS a 165 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N THR a 170 " --> pdb=" O GLN a 167 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N THR a 171 " --> pdb=" O GLU a 168 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE a 177 " --> pdb=" O GLU a 174 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS a 178 " --> pdb=" O ASN a 175 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N SER a 180 " --> pdb=" O PHE a 177 " (cutoff:3.500A) Processing helix chain 'a' and resid 190 through 205 Processing helix chain 'a' and resid 229 through 241 removed outlier: 3.526A pdb=" N ALA a 238 " --> pdb=" O GLU a 234 " (cutoff:3.500A) Processing helix chain 'b' and resid 19 through 30 removed outlier: 3.625A pdb=" N TYR b 23 " --> pdb=" O GLY b 19 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU b 25 " --> pdb=" O ILE b 21 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N THR b 26 " --> pdb=" O ASP b 22 " (cutoff:3.500A) Processing helix chain 'b' and resid 79 through 95 removed outlier: 3.678A pdb=" N ARG b 83 " --> pdb=" O GLY b 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 107 through 123 removed outlier: 3.626A pdb=" N VAL b 111 " --> pdb=" O THR b 107 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N SER b 112 " --> pdb=" O LYS b 108 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N THR b 122 " --> pdb=" O MET b 118 " (cutoff:3.500A) Processing helix chain 'b' and resid 168 through 178 removed outlier: 3.667A pdb=" N LYS b 177 " --> pdb=" O THR b 173 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG b 178 " --> pdb=" O PHE b 174 " (cutoff:3.500A) Processing helix chain 'b' and resid 185 through 198 removed outlier: 3.636A pdb=" N LEU b 193 " --> pdb=" O ILE b 189 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LEU b 194 " --> pdb=" O HIS b 190 " (cutoff:3.500A) Processing helix chain 'b' and resid 240 through 246 removed outlier: 3.606A pdb=" N ASN b 244 " --> pdb=" O SER b 240 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASP b 245 " --> pdb=" O GLN b 241 " (cutoff:3.500A) Processing helix chain 'c' and resid 3 through 5 No H-bonds generated for 'chain 'c' and resid 3 through 5' Processing helix chain 'c' and resid 19 through 30 Processing helix chain 'c' and resid 80 through 101 removed outlier: 4.009A pdb=" N ILE c 85 " --> pdb=" O ALA c 81 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU c 86 " --> pdb=" O ASP c 82 " (cutoff:3.500A) Processing helix chain 'c' and resid 107 through 121 removed outlier: 3.729A pdb=" N ASP c 116 " --> pdb=" O ARG c 112 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TYR c 121 " --> pdb=" O ILE c 117 " (cutoff:3.500A) Processing helix chain 'c' and resid 168 through 178 removed outlier: 3.744A pdb=" N LEU c 174 " --> pdb=" O ALA c 170 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N MET c 177 " --> pdb=" O THR c 173 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP c 178 " --> pdb=" O LEU c 174 " (cutoff:3.500A) Processing helix chain 'c' and resid 185 through 199 removed outlier: 3.701A pdb=" N THR c 195 " --> pdb=" O LEU c 191 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU c 196 " --> pdb=" O ALA c 192 " (cutoff:3.500A) Processing helix chain 'c' and resid 234 through 240 Processing helix chain 'd' and resid 16 through 27 Processing helix chain 'd' and resid 77 through 98 removed outlier: 3.630A pdb=" N ARG d 81 " --> pdb=" O ASN d 77 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N ILE d 82 " --> pdb=" O ALA d 78 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU d 83 " --> pdb=" O ASP d 79 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ALA d 87 " --> pdb=" O LEU d 83 " (cutoff:3.500A) Processing helix chain 'd' and resid 104 through 119 removed outlier: 3.659A pdb=" N TYR d 118 " --> pdb=" O VAL d 114 " (cutoff:3.500A) Processing helix chain 'd' and resid 168 through 176 removed outlier: 3.842A pdb=" N PHE d 172 " --> pdb=" O THR d 168 " (cutoff:3.500A) Processing helix chain 'd' and resid 186 through 197 Processing helix chain 'd' and resid 224 through 238 removed outlier: 3.504A pdb=" N THR d 232 " --> pdb=" O ASN d 228 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLN d 233 " --> pdb=" O GLN d 229 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLN d 236 " --> pdb=" O THR d 232 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLU d 237 " --> pdb=" O GLN d 233 " (cutoff:3.500A) Processing helix chain 'e' and resid 14 through 25 removed outlier: 3.745A pdb=" N GLU e 21 " --> pdb=" O GLU e 17 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA e 22 " --> pdb=" O TYR e 18 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ILE e 23 " --> pdb=" O SER e 19 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LYS e 24 " --> pdb=" O LEU e 20 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU e 25 " --> pdb=" O GLU e 21 " (cutoff:3.500A) Processing helix chain 'e' and resid 74 through 94 removed outlier: 3.682A pdb=" N ARG e 78 " --> pdb=" O THR e 74 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N SER e 79 " --> pdb=" O ALA e 75 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N MET e 80 " --> pdb=" O ASP e 76 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLU e 82 " --> pdb=" O ARG e 78 " (cutoff:3.500A) Processing helix chain 'e' and resid 101 through 113 removed outlier: 3.984A pdb=" N LEU e 111 " --> pdb=" O SER e 107 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ALA e 112 " --> pdb=" O VAL e 108 " (cutoff:3.500A) removed outlier: 4.782A pdb=" N LEU e 113 " --> pdb=" O CYS e 109 " (cutoff:3.500A) Processing helix chain 'e' and resid 168 through 178 removed outlier: 4.371A pdb=" N ASN e 177 " --> pdb=" O ALA e 173 " (cutoff:3.500A) Processing helix chain 'e' and resid 185 through 199 removed outlier: 3.869A pdb=" N LEU e 190 " --> pdb=" O LYS e 186 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL e 199 " --> pdb=" O ILE e 195 " (cutoff:3.500A) Processing helix chain 'e' and resid 225 through 240 removed outlier: 3.518A pdb=" N ALA e 229 " --> pdb=" O ASN e 225 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLU e 230 " --> pdb=" O GLU e 226 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU e 231 " --> pdb=" O LYS e 227 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LYS e 233 " --> pdb=" O ALA e 229 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU e 237 " --> pdb=" O LYS e 233 " (cutoff:3.500A) Processing helix chain 'f' and resid 19 through 28 removed outlier: 3.633A pdb=" N ILE f 28 " --> pdb=" O ALA f 24 " (cutoff:3.500A) Processing helix chain 'f' and resid 77 through 98 removed outlier: 3.500A pdb=" N ARG f 81 " --> pdb=" O ALA f 77 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL f 82 " --> pdb=" O PRO f 78 " (cutoff:3.500A) Processing helix chain 'f' and resid 104 through 120 removed outlier: 3.677A pdb=" N GLY f 108 " --> pdb=" O VAL f 104 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N HIS f 109 " --> pdb=" O GLU f 105 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N LEU f 110 " --> pdb=" O ARG f 106 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS f 114 " --> pdb=" O LEU f 110 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ASN f 118 " --> pdb=" O LYS f 114 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N THR f 119 " --> pdb=" O ALA f 115 " (cutoff:3.500A) Processing helix chain 'f' and resid 164 through 173 removed outlier: 3.875A pdb=" N THR f 169 " --> pdb=" O GLY f 166 " (cutoff:3.500A) Processing helix chain 'f' and resid 175 through 180 removed outlier: 4.187A pdb=" N LYS f 180 " --> pdb=" O ASP f 176 " (cutoff:3.500A) Processing helix chain 'f' and resid 185 through 199 removed outlier: 3.707A pdb=" N GLY f 192 " --> pdb=" O LEU f 188 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N GLN f 198 " --> pdb=" O GLU f 194 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER f 199 " --> pdb=" O ALA f 195 " (cutoff:3.500A) Processing helix chain 'f' and resid 226 through 229 removed outlier: 3.945A pdb=" N VAL f 229 " --> pdb=" O GLY f 226 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 226 through 229' Processing helix chain 'g' and resid 18 through 28 removed outlier: 3.846A pdb=" N LYS g 25 " --> pdb=" O GLU g 21 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA g 26 " --> pdb=" O TYR g 22 " (cutoff:3.500A) Processing helix chain 'g' and resid 78 through 98 removed outlier: 3.512A pdb=" N GLU g 90 " --> pdb=" O ASN g 86 " (cutoff:3.500A) Processing helix chain 'g' and resid 105 through 120 removed outlier: 3.695A pdb=" N ASP g 110 " --> pdb=" O PRO g 106 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N HIS g 119 " --> pdb=" O TYR g 115 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N THR g 120 " --> pdb=" O VAL g 116 " (cutoff:3.500A) Processing helix chain 'g' and resid 165 through 177 Processing helix chain 'g' and resid 185 through 201 removed outlier: 3.792A pdb=" N VAL g 189 " --> pdb=" O ALA g 185 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N LYS g 190 " --> pdb=" O ARG g 186 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLU g 201 " --> pdb=" O TYR g 197 " (cutoff:3.500A) Processing helix chain 'g' and resid 229 through 240 removed outlier: 3.619A pdb=" N ALA g 239 " --> pdb=" O ALA g 235 " (cutoff:3.500A) Processing helix chain 'h' and resid 49 through 70 removed outlier: 3.613A pdb=" N ILE h 55 " --> pdb=" O ASP h 51 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP h 57 " --> pdb=" O GLN h 53 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLN h 60 " --> pdb=" O ALA h 56 " (cutoff:3.500A) Processing helix chain 'h' and resid 75 through 86 removed outlier: 3.531A pdb=" N PHE h 82 " --> pdb=" O ALA h 78 " (cutoff:3.500A) Processing helix chain 'h' and resid 131 through 141 removed outlier: 3.738A pdb=" N TYR h 135 " --> pdb=" O THR h 132 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N GLY h 136 " --> pdb=" O PHE h 133 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N TYR h 137 " --> pdb=" O ILE h 134 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N CYS h 138 " --> pdb=" O TYR h 135 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ASP h 139 " --> pdb=" O GLY h 136 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N LYS h 140 " --> pdb=" O TYR h 137 " (cutoff:3.500A) Processing helix chain 'h' and resid 148 through 165 removed outlier: 3.540A pdb=" N TRP h 165 " --> pdb=" O GLN h 161 " (cutoff:3.500A) Processing helix chain 'h' and resid 190 through 192 No H-bonds generated for 'chain 'h' and resid 190 through 192' Processing helix chain 'i' and resid 49 through 70 removed outlier: 3.630A pdb=" N VAL i 55 " --> pdb=" O ASP i 51 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ASN i 62 " --> pdb=" O LEU i 58 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU i 68 " --> pdb=" O GLU i 64 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N TYR i 69 " --> pdb=" O LEU i 65 " (cutoff:3.500A) Processing helix chain 'i' and resid 76 through 90 removed outlier: 4.080A pdb=" N TYR i 90 " --> pdb=" O HIS i 86 " (cutoff:3.500A) Processing helix chain 'i' and resid 132 through 141 removed outlier: 3.719A pdb=" N VAL i 137 " --> pdb=" O ALA i 133 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N SER i 140 " --> pdb=" O ALA i 136 " (cutoff:3.500A) Processing helix chain 'i' and resid 148 through 165 removed outlier: 3.890A pdb=" N LYS i 153 " --> pdb=" O GLU i 149 " (cutoff:3.500A) Processing helix chain 'j' and resid 56 through 77 removed outlier: 3.904A pdb=" N THR j 60 " --> pdb=" O ALA j 56 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE j 66 " --> pdb=" O LEU j 62 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU j 72 " --> pdb=" O TYR j 68 " (cutoff:3.500A) Processing helix chain 'j' and resid 83 through 96 removed outlier: 4.032A pdb=" N GLN j 88 " --> pdb=" O GLU j 84 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU j 96 " --> pdb=" O SER j 92 " (cutoff:3.500A) Processing helix chain 'j' and resid 142 through 152 removed outlier: 3.636A pdb=" N GLY j 147 " --> pdb=" O ASP j 143 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N MET j 148 " --> pdb=" O GLN j 144 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N GLU j 150 " --> pdb=" O PHE j 146 " (cutoff:3.500A) Processing helix chain 'j' and resid 162 through 175 removed outlier: 3.987A pdb=" N SER j 167 " --> pdb=" O PHE j 163 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA j 173 " --> pdb=" O ALA j 169 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA j 174 " --> pdb=" O LEU j 170 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ASP j 175 " --> pdb=" O LEU j 171 " (cutoff:3.500A) Processing helix chain 'k' and resid 52 through 71 removed outlier: 3.508A pdb=" N ALA k 57 " --> pdb=" O THR k 53 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE k 60 " --> pdb=" O PHE k 56 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASN k 63 " --> pdb=" O TYR k 59 " (cutoff:3.500A) Processing helix chain 'k' and resid 77 through 93 removed outlier: 3.870A pdb=" N SER k 82 " --> pdb=" O GLN k 78 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU k 87 " --> pdb=" O PHE k 83 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILE k 92 " --> pdb=" O LEU k 88 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG k 93 " --> pdb=" O ALA k 89 " (cutoff:3.500A) Processing helix chain 'k' and resid 136 through 140 Processing helix chain 'k' and resid 143 through 147 removed outlier: 3.810A pdb=" N HIS k 147 " --> pdb=" O LEU k 143 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 143 through 147' Processing helix chain 'k' and resid 154 through 171 removed outlier: 3.608A pdb=" N ASP k 159 " --> pdb=" O GLU k 155 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LEU k 163 " --> pdb=" O ASP k 159 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLN k 166 " --> pdb=" O LYS k 162 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS k 170 " --> pdb=" O GLN k 166 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG k 171 " --> pdb=" O GLU k 167 " (cutoff:3.500A) Processing helix chain 'l' and resid 49 through 70 removed outlier: 3.577A pdb=" N THR l 57 " --> pdb=" O GLN l 53 " (cutoff:3.500A) Processing helix chain 'l' and resid 76 through 90 removed outlier: 3.653A pdb=" N LEU l 83 " --> pdb=" O ALA l 79 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ASN l 85 " --> pdb=" O LYS l 81 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLN l 89 " --> pdb=" O ASN l 85 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N TYR l 90 " --> pdb=" O LEU l 86 " (cutoff:3.500A) Processing helix chain 'l' and resid 133 through 141 removed outlier: 3.505A pdb=" N GLY l 138 " --> pdb=" O THR l 134 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N VAL l 139 " --> pdb=" O PHE l 135 " (cutoff:3.500A) Processing helix chain 'l' and resid 150 through 167 removed outlier: 3.544A pdb=" N SER l 160 " --> pdb=" O LEU l 156 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N HIS l 166 " --> pdb=" O LEU l 162 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG l 167 " --> pdb=" O ALA l 163 " (cutoff:3.500A) Processing helix chain 'l' and resid 193 through 204 removed outlier: 4.375A pdb=" N TRP l 198 " --> pdb=" O GLY l 194 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LYS l 199 " --> pdb=" O GLU l 195 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLU l 202 " --> pdb=" O TRP l 198 " (cutoff:3.500A) Processing helix chain 'm' and resid 58 through 78 removed outlier: 3.772A pdb=" N ALA m 63 " --> pdb=" O ALA m 59 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG m 67 " --> pdb=" O ALA m 63 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LYS m 73 " --> pdb=" O LYS m 69 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TYR m 75 " --> pdb=" O SER m 71 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASP m 78 " --> pdb=" O TRP m 74 " (cutoff:3.500A) Processing helix chain 'm' and resid 86 through 102 removed outlier: 3.621A pdb=" N ARG m 91 " --> pdb=" O ASN m 87 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLN m 94 " --> pdb=" O ALA m 90 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N HIS m 95 " --> pdb=" O ARG m 91 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N LYS m 100 " --> pdb=" O LEU m 96 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ARG m 101 " --> pdb=" O LEU m 97 " (cutoff:3.500A) removed outlier: 5.085A pdb=" N PHE m 102 " --> pdb=" O TYR m 98 " (cutoff:3.500A) Processing helix chain 'm' and resid 143 through 154 Proline residue: m 148 - end of helix Processing helix chain 'm' and resid 177 through 194 removed outlier: 3.676A pdb=" N GLU m 193 " --> pdb=" O THR m 189 " (cutoff:3.500A) Processing helix chain 'n' and resid 57 through 75 removed outlier: 4.363A pdb=" N LEU n 66 " --> pdb=" O HIS n 62 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N THR n 72 " --> pdb=" O LYS n 68 " (cutoff:3.500A) Processing helix chain 'n' and resid 89 through 105 removed outlier: 3.839A pdb=" N GLU n 94 " --> pdb=" O SER n 90 " (cutoff:3.500A) Processing helix chain 'n' and resid 145 through 148 Processing helix chain 'n' and resid 152 through 158 removed outlier: 3.794A pdb=" N VAL n 158 " --> pdb=" O LEU n 154 " (cutoff:3.500A) Processing helix chain 'n' and resid 162 through 164 No H-bonds generated for 'chain 'n' and resid 162 through 164' Processing helix chain 'n' and resid 170 through 187 removed outlier: 3.624A pdb=" N GLU n 174 " --> pdb=" O VAL n 170 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLU n 175 " --> pdb=" O GLN n 171 " (cutoff:3.500A) Processing helix chain 'n' and resid 221 through 223 No H-bonds generated for 'chain 'n' and resid 221 through 223' Processing helix chain 'A' and resid 3 through 6 No H-bonds generated for 'chain 'A' and resid 3 through 6' Processing helix chain 'A' and resid 17 through 25 removed outlier: 3.849A pdb=" N ALA A 22 " --> pdb=" O GLN A 18 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N PHE A 23 " --> pdb=" O VAL A 19 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS A 24 " --> pdb=" O GLU A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 99 removed outlier: 3.953A pdb=" N ASN A 83 " --> pdb=" O PRO A 79 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ARG A 96 " --> pdb=" O ALA A 92 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N TYR A 97 " --> pdb=" O ALA A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 121 removed outlier: 3.577A pdb=" N THR A 120 " --> pdb=" O SER A 116 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN A 121 " --> pdb=" O GLN A 117 " (cutoff:3.500A) Processing helix chain 'A' and resid 166 through 179 removed outlier: 3.516A pdb=" N THR A 171 " --> pdb=" O GLN A 167 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS A 178 " --> pdb=" O GLU A 174 " (cutoff:3.500A) Processing helix chain 'A' and resid 190 through 205 removed outlier: 3.597A pdb=" N VAL A 194 " --> pdb=" O TRP A 190 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N PHE A 196 " --> pdb=" O LYS A 192 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N HIS A 200 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA A 204 " --> pdb=" O HIS A 200 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 240 removed outlier: 3.530A pdb=" N ALA A 238 " --> pdb=" O GLU A 234 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ILE A 239 " --> pdb=" O ARG A 235 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 30 removed outlier: 3.548A pdb=" N LEU B 25 " --> pdb=" O ILE B 21 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N THR B 26 " --> pdb=" O ASP B 22 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLN B 30 " --> pdb=" O THR B 26 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 97 removed outlier: 3.522A pdb=" N VAL B 84 " --> pdb=" O PRO B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 123 removed outlier: 3.606A pdb=" N ILE B 117 " --> pdb=" O GLU B 113 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET B 118 " --> pdb=" O VAL B 114 " (cutoff:3.500A) Processing helix chain 'B' and resid 169 through 178 removed outlier: 3.948A pdb=" N LYS B 177 " --> pdb=" O THR B 173 " (cutoff:3.500A) Processing helix chain 'B' and resid 185 through 199 removed outlier: 3.523A pdb=" N GLU B 198 " --> pdb=" O LEU B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 240 through 246 Processing helix chain 'C' and resid 2 through 5 No H-bonds generated for 'chain 'C' and resid 2 through 5' Processing helix chain 'C' and resid 19 through 29 removed outlier: 3.567A pdb=" N ILE C 28 " --> pdb=" O ALA C 24 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N SER C 29 " --> pdb=" O LEU C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 80 through 101 removed outlier: 3.796A pdb=" N ILE C 85 " --> pdb=" O ALA C 81 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU C 86 " --> pdb=" O ASP C 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 123 removed outlier: 3.663A pdb=" N TYR C 121 " --> pdb=" O ILE C 117 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR C 122 " --> pdb=" O LYS C 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 168 through 178 removed outlier: 3.506A pdb=" N MET C 177 " --> pdb=" O THR C 173 " (cutoff:3.500A) Processing helix chain 'C' and resid 185 through 199 removed outlier: 3.625A pdb=" N LYS C 198 " --> pdb=" O LYS C 194 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N THR C 199 " --> pdb=" O THR C 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 234 through 238 Processing helix chain 'D' and resid 16 through 27 removed outlier: 3.667A pdb=" N LYS D 26 " --> pdb=" O LEU D 22 " (cutoff:3.500A) Processing helix chain 'D' and resid 77 through 98 removed outlier: 4.330A pdb=" N ARG D 81 " --> pdb=" O ASN D 77 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N ILE D 82 " --> pdb=" O ALA D 78 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU D 83 " --> pdb=" O ASP D 79 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ARG D 95 " --> pdb=" O ALA D 91 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N THR D 97 " --> pdb=" O SER D 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 104 through 120 removed outlier: 3.573A pdb=" N TYR D 118 " --> pdb=" O VAL D 114 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N THR D 119 " --> pdb=" O GLN D 115 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLN D 120 " --> pdb=" O GLN D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 166 through 176 removed outlier: 4.078A pdb=" N LYS D 175 " --> pdb=" O GLU D 171 " (cutoff:3.500A) Processing helix chain 'D' and resid 186 through 199 removed outlier: 3.916A pdb=" N GLU D 199 " --> pdb=" O ARG D 195 " (cutoff:3.500A) Processing helix chain 'D' and resid 224 through 239 Processing helix chain 'E' and resid 14 through 25 removed outlier: 3.714A pdb=" N GLU E 21 " --> pdb=" O GLU E 17 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA E 22 " --> pdb=" O TYR E 18 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ILE E 23 " --> pdb=" O SER E 19 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LYS E 24 " --> pdb=" O LEU E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 53 through 55 No H-bonds generated for 'chain 'E' and resid 53 through 55' Processing helix chain 'E' and resid 76 through 94 removed outlier: 4.115A pdb=" N MET E 80 " --> pdb=" O ASP E 76 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU E 82 " --> pdb=" O ARG E 78 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 113 Processing helix chain 'E' and resid 168 through 178 removed outlier: 3.828A pdb=" N ASN E 177 " --> pdb=" O ALA E 173 " (cutoff:3.500A) Processing helix chain 'E' and resid 185 through 198 removed outlier: 3.824A pdb=" N LEU E 190 " --> pdb=" O LYS E 186 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU E 193 " --> pdb=" O GLU E 189 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN E 198 " --> pdb=" O LYS E 194 " (cutoff:3.500A) Processing helix chain 'E' and resid 225 through 241 removed outlier: 3.508A pdb=" N ALA E 229 " --> pdb=" O ASN E 225 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LYS E 236 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N GLU E 237 " --> pdb=" O LYS E 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 30 removed outlier: 3.932A pdb=" N ILE F 28 " --> pdb=" O ALA F 24 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N LYS F 29 " --> pdb=" O LEU F 25 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN F 30 " --> pdb=" O GLU F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 77 through 96 removed outlier: 3.593A pdb=" N ARG F 81 " --> pdb=" O ALA F 77 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL F 82 " --> pdb=" O PRO F 78 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ASN F 85 " --> pdb=" O ARG F 81 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER F 95 " --> pdb=" O CYS F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 120 removed outlier: 3.602A pdb=" N HIS F 109 " --> pdb=" O GLU F 105 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N LYS F 117 " --> pdb=" O ASP F 113 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N ASN F 118 " --> pdb=" O LYS F 114 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N THR F 119 " --> pdb=" O ALA F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 164 through 173 removed outlier: 4.309A pdb=" N THR F 169 " --> pdb=" O GLY F 166 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU F 171 " --> pdb=" O LYS F 168 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 178 No H-bonds generated for 'chain 'F' and resid 175 through 178' Processing helix chain 'F' and resid 185 through 196 removed outlier: 3.514A pdb=" N ILE F 189 " --> pdb=" O PRO F 185 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLU F 194 " --> pdb=" O LYS F 190 " (cutoff:3.500A) Processing helix chain 'F' and resid 227 through 232 removed outlier: 4.257A pdb=" N TYR F 232 " --> pdb=" O ALA F 228 " (cutoff:3.500A) Processing helix chain 'G' and resid 18 through 29 removed outlier: 4.155A pdb=" N LYS G 25 " --> pdb=" O GLU G 21 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ALA G 26 " --> pdb=" O TYR G 22 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N VAL G 27 " --> pdb=" O ALA G 23 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU G 28 " --> pdb=" O VAL G 24 " (cutoff:3.500A) Processing helix chain 'G' and resid 78 through 99 removed outlier: 3.661A pdb=" N ARG G 82 " --> pdb=" O ILE G 78 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU G 84 " --> pdb=" O ASP G 80 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ARG G 89 " --> pdb=" O VAL G 85 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU G 98 " --> pdb=" O SER G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 105 through 120 removed outlier: 3.904A pdb=" N VAL G 116 " --> pdb=" O LEU G 112 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA G 118 " --> pdb=" O GLN G 114 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N HIS G 119 " --> pdb=" O TYR G 115 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N THR G 120 " --> pdb=" O VAL G 116 " (cutoff:3.500A) Processing helix chain 'G' and resid 165 through 177 removed outlier: 4.037A pdb=" N GLU G 171 " --> pdb=" O SER G 167 " (cutoff:3.500A) Processing helix chain 'G' and resid 185 through 198 removed outlier: 4.662A pdb=" N LYS G 190 " --> pdb=" O ARG G 186 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE G 195 " --> pdb=" O GLN G 191 " (cutoff:3.500A) Processing helix chain 'G' and resid 230 through 242 removed outlier: 3.751A pdb=" N ALA G 235 " --> pdb=" O LEU G 231 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N PHE G 238 " --> pdb=" O GLU G 234 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA G 239 " --> pdb=" O ALA G 235 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU G 242 " --> pdb=" O PHE G 238 " (cutoff:3.500A) Processing helix chain '1' and resid 49 through 67 removed outlier: 3.655A pdb=" N ILE 1 58 " --> pdb=" O ALA 1 54 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N LEU 1 65 " --> pdb=" O TYR 1 61 " (cutoff:3.500A) Processing helix chain '1' and resid 75 through 88 removed outlier: 3.507A pdb=" N GLU 1 84 " --> pdb=" O SER 1 80 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU 1 88 " --> pdb=" O GLU 1 84 " (cutoff:3.500A) Processing helix chain '1' and resid 130 through 132 No H-bonds generated for 'chain '1' and resid 130 through 132' Processing helix chain '1' and resid 135 through 141 removed outlier: 3.784A pdb=" N ASN 1 141 " --> pdb=" O TYR 1 137 " (cutoff:3.500A) Processing helix chain '1' and resid 148 through 165 removed outlier: 3.520A pdb=" N ALA 1 162 " --> pdb=" O SER 1 158 " (cutoff:3.500A) Processing helix chain '1' and resid 190 through 195 removed outlier: 4.390A pdb=" N GLN 1 195 " --> pdb=" O ASP 1 191 " (cutoff:3.500A) Processing helix chain '2' and resid 49 through 70 removed outlier: 3.543A pdb=" N ASN 2 62 " --> pdb=" O LEU 2 58 " (cutoff:3.500A) Processing helix chain '2' and resid 76 through 89 removed outlier: 3.667A pdb=" N HIS 2 86 " --> pdb=" O MET 2 82 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LYS 2 89 " --> pdb=" O GLN 2 85 " (cutoff:3.500A) Processing helix chain '2' and resid 131 through 141 removed outlier: 4.626A pdb=" N VAL 2 137 " --> pdb=" O ALA 2 133 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N SER 2 140 " --> pdb=" O ALA 2 136 " (cutoff:3.500A) Processing helix chain '2' and resid 148 through 165 removed outlier: 3.673A pdb=" N ILE 2 152 " --> pdb=" O LYS 2 148 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS 2 153 " --> pdb=" O GLU 2 149 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N TRP 2 164 " --> pdb=" O GLN 2 160 " (cutoff:3.500A) Processing helix chain '3' and resid 4 through 7 No H-bonds generated for 'chain '3' and resid 4 through 7' Processing helix chain '3' and resid 56 through 77 removed outlier: 3.588A pdb=" N THR 3 60 " --> pdb=" O ALA 3 56 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LYS 3 76 " --> pdb=" O LEU 3 72 " (cutoff:3.500A) Processing helix chain '3' and resid 83 through 97 removed outlier: 3.995A pdb=" N ARG 3 97 " --> pdb=" O SER 3 93 " (cutoff:3.500A) Processing helix chain '3' and resid 142 through 152 removed outlier: 3.661A pdb=" N GLY 3 147 " --> pdb=" O ASP 3 143 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET 3 148 " --> pdb=" O GLN 3 144 " (cutoff:3.500A) Processing helix chain '3' and resid 159 through 176 removed outlier: 3.757A pdb=" N PHE 3 163 " --> pdb=" O PRO 3 159 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLU 3 164 " --> pdb=" O GLU 3 160 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N ALA 3 173 " --> pdb=" O ALA 3 169 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASP 3 175 " --> pdb=" O LEU 3 171 " (cutoff:3.500A) Processing helix chain '4' and resid 52 through 71 removed outlier: 3.993A pdb=" N ILE 4 60 " --> pdb=" O PHE 4 56 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N SER 4 68 " --> pdb=" O ILE 4 64 " (cutoff:3.500A) Processing helix chain '4' and resid 77 through 93 removed outlier: 3.808A pdb=" N SER 4 82 " --> pdb=" O GLN 4 78 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N ARG 4 93 " --> pdb=" O ALA 4 89 " (cutoff:3.500A) Processing helix chain '4' and resid 136 through 147 removed outlier: 3.851A pdb=" N THR 4 140 " --> pdb=" O GLY 4 137 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER 4 142 " --> pdb=" O TYR 4 139 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASP 4 145 " --> pdb=" O SER 4 142 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N HIS 4 146 " --> pdb=" O LEU 4 143 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS 4 147 " --> pdb=" O LEU 4 144 " (cutoff:3.500A) Processing helix chain '4' and resid 154 through 171 removed outlier: 3.674A pdb=" N LYS 4 170 " --> pdb=" O GLN 4 166 " (cutoff:3.500A) Processing helix chain '5' and resid 49 through 67 removed outlier: 3.882A pdb=" N TRP 5 55 " --> pdb=" O ASP 5 51 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU 5 56 " --> pdb=" O CYS 5 52 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN 5 62 " --> pdb=" O TRP 5 58 " (cutoff:3.500A) Processing helix chain '5' and resid 76 through 89 removed outlier: 3.896A pdb=" N GLN 5 89 " --> pdb=" O ASN 5 85 " (cutoff:3.500A) Processing helix chain '5' and resid 131 through 142 removed outlier: 4.648A pdb=" N THR 5 134 " --> pdb=" O SER 5 131 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N PHE 5 135 " --> pdb=" O GLY 5 132 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N ALA 5 136 " --> pdb=" O GLN 5 133 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N TYR 5 137 " --> pdb=" O THR 5 134 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL 5 139 " --> pdb=" O ALA 5 136 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ASP 5 141 " --> pdb=" O GLY 5 138 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N SER 5 142 " --> pdb=" O VAL 5 139 " (cutoff:3.500A) Processing helix chain '5' and resid 150 through 167 removed outlier: 3.502A pdb=" N ARG 5 159 " --> pdb=" O TYR 5 155 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ARG 5 167 " --> pdb=" O ALA 5 163 " (cutoff:3.500A) Processing helix chain '5' and resid 193 through 202 removed outlier: 4.349A pdb=" N TRP 5 198 " --> pdb=" O GLY 5 194 " (cutoff:3.500A) Processing helix chain '6' and resid 58 through 78 removed outlier: 3.949A pdb=" N ALA 6 63 " --> pdb=" O ALA 6 59 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG 6 67 " --> pdb=" O ALA 6 63 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N PHE 6 68 " --> pdb=" O LEU 6 64 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS 6 76 " --> pdb=" O VAL 6 72 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N PHE 6 77 " --> pdb=" O LYS 6 73 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ASP 6 78 " --> pdb=" O TRP 6 74 " (cutoff:3.500A) Processing helix chain '6' and resid 86 through 100 removed outlier: 3.655A pdb=" N ARG 6 91 " --> pdb=" O ASN 6 87 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N HIS 6 95 " --> pdb=" O ARG 6 91 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LYS 6 100 " --> pdb=" O LEU 6 96 " (cutoff:3.500A) Processing helix chain '6' and resid 143 through 153 Proline residue: 6 148 - end of helix removed outlier: 3.648A pdb=" N ASP 6 151 " --> pdb=" O MET 6 147 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ASN 6 152 " --> pdb=" O PRO 6 148 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN 6 153 " --> pdb=" O PHE 6 149 " (cutoff:3.500A) Processing helix chain '6' and resid 177 through 194 removed outlier: 3.678A pdb=" N LYS 6 182 " --> pdb=" O GLU 6 178 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N THR 6 192 " --> pdb=" O PHE 6 188 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLU 6 193 " --> pdb=" O THR 6 189 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ARG 6 194 " --> pdb=" O SER 6 190 " (cutoff:3.500A) Processing helix chain '7' and resid 57 through 75 removed outlier: 3.678A pdb=" N HIS 7 62 " --> pdb=" O SER 7 58 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LEU 7 66 " --> pdb=" O HIS 7 62 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU 7 67 " --> pdb=" O ILE 7 63 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS 7 68 " --> pdb=" O GLU 7 64 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR 7 72 " --> pdb=" O LYS 7 68 " (cutoff:3.500A) Processing helix chain '7' and resid 89 through 105 removed outlier: 3.504A pdb=" N GLU 7 94 " --> pdb=" O SER 7 90 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLN 7 102 " --> pdb=" O THR 7 98 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ARG 7 104 " --> pdb=" O MET 7 100 " (cutoff:3.500A) Processing helix chain '7' and resid 145 through 148 Processing helix chain '7' and resid 151 through 158 removed outlier: 3.657A pdb=" N LYS 7 157 " --> pdb=" O PRO 7 153 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N VAL 7 158 " --> pdb=" O LEU 7 154 " (cutoff:3.500A) Processing helix chain '7' and resid 170 through 187 removed outlier: 3.625A pdb=" N GLU 7 174 " --> pdb=" O VAL 7 170 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N VAL 7 183 " --> pdb=" O ASN 7 179 " (cutoff:3.500A) Processing helix chain '7' and resid 221 through 223 No H-bonds generated for 'chain '7' and resid 221 through 223' Processing helix chain 'H' and resid 43 through 49 removed outlier: 3.747A pdb=" N ALA H 47 " --> pdb=" O ALA H 43 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N LYS H 48 " --> pdb=" O PRO H 44 " (cutoff:3.500A) Processing helix chain 'H' and resid 51 through 67 removed outlier: 3.643A pdb=" N LEU H 56 " --> pdb=" O THR H 52 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LYS H 57 " --> pdb=" O GLU H 53 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLU H 60 " --> pdb=" O LEU H 56 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA H 61 " --> pdb=" O LYS H 57 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ARG H 62 " --> pdb=" O ASP H 58 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ILE H 63 " --> pdb=" O ILE H 59 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N LYS H 64 " --> pdb=" O GLU H 60 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N GLU H 65 " --> pdb=" O ALA H 61 " (cutoff:3.500A) removed outlier: 4.091A pdb=" N LYS H 66 " --> pdb=" O ARG H 62 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA H 67 " --> pdb=" O ILE H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 80 No H-bonds generated for 'chain 'H' and resid 78 through 80' Processing helix chain 'H' and resid 82 through 91 removed outlier: 3.711A pdb=" N ASP H 87 " --> pdb=" O ASP H 83 " (cutoff:3.500A) removed outlier: 4.469A pdb=" N ARG H 88 " --> pdb=" O ILE H 84 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N GLN H 89 " --> pdb=" O MET H 85 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU H 91 " --> pdb=" O ASP H 87 " (cutoff:3.500A) Processing helix chain 'H' and resid 217 through 224 removed outlier: 3.593A pdb=" N LEU H 221 " --> pdb=" O GLN H 217 " (cutoff:3.500A) Processing helix chain 'H' and resid 226 through 230 Processing helix chain 'H' and resid 234 through 237 No H-bonds generated for 'chain 'H' and resid 234 through 237' Processing helix chain 'H' and resid 258 through 266 removed outlier: 3.592A pdb=" N ALA H 262 " --> pdb=" O LEU H 258 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ALA H 264 " --> pdb=" O ALA H 260 " (cutoff:3.500A) Processing helix chain 'H' and resid 286 through 300 removed outlier: 3.655A pdb=" N MET H 290 " --> pdb=" O GLU H 286 " (cutoff:3.500A) Processing helix chain 'H' and resid 326 through 340 removed outlier: 3.917A pdb=" N THR H 332 " --> pdb=" O GLU H 328 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N MET H 333 " --> pdb=" O VAL H 329 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLN H 339 " --> pdb=" O GLU H 335 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU H 340 " --> pdb=" O LEU H 336 " (cutoff:3.500A) Processing helix chain 'H' and resid 384 through 392 removed outlier: 4.221A pdb=" N ARG H 390 " --> pdb=" O ALA H 386 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ILE H 391 " --> pdb=" O ASN H 387 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N HIS H 392 " --> pdb=" O ILE H 388 " (cutoff:3.500A) Processing helix chain 'H' and resid 404 through 410 removed outlier: 3.786A pdb=" N SER H 408 " --> pdb=" O TRP H 404 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N LEU H 410 " --> pdb=" O LEU H 406 " (cutoff:3.500A) Processing helix chain 'H' and resid 416 through 419 No H-bonds generated for 'chain 'H' and resid 416 through 419' Processing helix chain 'H' and resid 421 through 433 removed outlier: 3.653A pdb=" N ILE H 431 " --> pdb=" O GLY H 427 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ARG H 432 " --> pdb=" O MET H 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 440 through 455 removed outlier: 3.740A pdb=" N LEU H 444 " --> pdb=" O GLU H 440 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP H 448 " --> pdb=" O LEU H 444 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 78 removed outlier: 3.626A pdb=" N LEU I 59 " --> pdb=" O CYS I 55 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS I 66 " --> pdb=" O MET I 62 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N HIS I 68 " --> pdb=" O ARG I 64 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN I 78 " --> pdb=" O GLU I 74 " (cutoff:3.500A) Processing helix chain 'I' and resid 86 through 100 removed outlier: 3.506A pdb=" N LYS I 94 " --> pdb=" O GLU I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 166 through 171 removed outlier: 3.894A pdb=" N VAL I 170 " --> pdb=" O PRO I 166 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N MET I 171 " --> pdb=" O MET I 167 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 166 through 171' Processing helix chain 'I' and resid 188 through 190 No H-bonds generated for 'chain 'I' and resid 188 through 190' Processing helix chain 'I' and resid 194 through 197 No H-bonds generated for 'chain 'I' and resid 194 through 197' Processing helix chain 'I' and resid 200 through 203 No H-bonds generated for 'chain 'I' and resid 200 through 203' Processing helix chain 'I' and resid 205 through 210 Processing helix chain 'I' and resid 229 through 239 removed outlier: 4.125A pdb=" N ASN I 238 " --> pdb=" O LYS I 234 " (cutoff:3.500A) Processing helix chain 'I' and resid 259 through 273 removed outlier: 3.621A pdb=" N ARG I 265 " --> pdb=" O PRO I 261 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLU I 273 " --> pdb=" O LYS I 269 " (cutoff:3.500A) Processing helix chain 'I' and resid 286 through 288 No H-bonds generated for 'chain 'I' and resid 286 through 288' Processing helix chain 'I' and resid 298 through 313 removed outlier: 3.952A pdb=" N LEU I 313 " --> pdb=" O LEU I 309 " (cutoff:3.500A) Processing helix chain 'I' and resid 357 through 366 removed outlier: 3.503A pdb=" N GLY I 363 " --> pdb=" O LYS I 359 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE I 364 " --> pdb=" O LYS I 360 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N HIS I 365 " --> pdb=" O ILE I 361 " (cutoff:3.500A) Processing helix chain 'I' and resid 377 through 383 removed outlier: 3.986A pdb=" N VAL I 381 " --> pdb=" O LEU I 377 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR I 383 " --> pdb=" O THR I 379 " (cutoff:3.500A) Processing helix chain 'I' and resid 389 through 396 removed outlier: 3.591A pdb=" N GLN I 393 " --> pdb=" O GLY I 389 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N CYS I 396 " --> pdb=" O ILE I 392 " (cutoff:3.500A) Processing helix chain 'I' and resid 399 through 406 Processing helix chain 'I' and resid 413 through 429 removed outlier: 3.509A pdb=" N LYS I 417 " --> pdb=" O ALA I 413 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N GLU I 421 " --> pdb=" O LYS I 417 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ARG I 422 " --> pdb=" O GLN I 418 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ASN I 426 " --> pdb=" O ARG I 422 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N LYS I 427 " --> pdb=" O VAL I 423 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N VAL I 428 " --> pdb=" O MET I 424 " (cutoff:3.500A) Processing helix chain 'K' and resid 41 through 90 removed outlier: 3.627A pdb=" N SER K 45 " --> pdb=" O SER K 41 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ASP K 46 " --> pdb=" O ASN K 42 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N TYR K 48 " --> pdb=" O ASN K 44 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N PHE K 49 " --> pdb=" O SER K 45 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LYS K 56 " --> pdb=" O LYS K 52 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU K 57 " --> pdb=" O LYS K 53 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU K 60 " --> pdb=" O LYS K 56 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LEU K 61 " --> pdb=" O GLU K 57 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLN K 64 " --> pdb=" O LEU K 60 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU K 65 " --> pdb=" O LEU K 61 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ASP K 66 " --> pdb=" O THR K 62 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG K 73 " --> pdb=" O LYS K 69 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG K 77 " --> pdb=" O ARG K 73 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS K 80 " --> pdb=" O LYS K 76 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU K 85 " --> pdb=" O ARG K 81 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N VAL K 86 " --> pdb=" O ALA K 82 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LYS K 87 " --> pdb=" O GLN K 83 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ILE K 89 " --> pdb=" O GLU K 85 " (cutoff:3.500A) Processing helix chain 'K' and resid 181 through 187 removed outlier: 3.745A pdb=" N GLU K 186 " --> pdb=" O GLN K 182 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ALA K 187 " --> pdb=" O GLU K 183 " (cutoff:3.500A) Processing helix chain 'K' and resid 189 through 193 removed outlier: 3.678A pdb=" N VAL K 193 " --> pdb=" O GLU K 189 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 189 through 193' Processing helix chain 'K' and resid 196 through 201 removed outlier: 3.661A pdb=" N ILE K 201 " --> pdb=" O LEU K 197 " (cutoff:3.500A) Processing helix chain 'K' and resid 219 through 230 removed outlier: 4.122A pdb=" N SER K 229 " --> pdb=" O ALA K 225 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N THR K 230 " --> pdb=" O VAL K 226 " (cutoff:3.500A) Processing helix chain 'K' and resid 249 through 263 removed outlier: 3.904A pdb=" N VAL K 254 " --> pdb=" O GLY K 250 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ARG K 255 " --> pdb=" O PRO K 251 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASP K 256 " --> pdb=" O ARG K 252 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N PHE K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARG K 262 " --> pdb=" O PHE K 258 " (cutoff:3.500A) Processing helix chain 'K' and resid 287 through 305 removed outlier: 3.547A pdb=" N GLY K 305 " --> pdb=" O THR K 301 " (cutoff:3.500A) Processing helix chain 'K' and resid 321 through 323 No H-bonds generated for 'chain 'K' and resid 321 through 323' Processing helix chain 'K' and resid 326 through 329 No H-bonds generated for 'chain 'K' and resid 326 through 329' Processing helix chain 'K' and resid 346 through 359 removed outlier: 3.860A pdb=" N LEU K 351 " --> pdb=" O ARG K 347 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE K 352 " --> pdb=" O GLU K 348 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE K 356 " --> pdb=" O ILE K 352 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N LYS K 359 " --> pdb=" O THR K 355 " (cutoff:3.500A) Processing helix chain 'K' and resid 369 through 374 removed outlier: 3.550A pdb=" N ILE K 373 " --> pdb=" O SER K 370 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ARG K 374 " --> pdb=" O LEU K 371 " (cutoff:3.500A) Processing helix chain 'K' and resid 380 through 397 removed outlier: 3.929A pdb=" N ILE K 386 " --> pdb=" O VAL K 382 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N MET K 387 " --> pdb=" O ILE K 383 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLN K 388 " --> pdb=" O ALA K 384 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ARG K 393 " --> pdb=" O GLU K 389 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL K 395 " --> pdb=" O GLY K 391 " (cutoff:3.500A) Processing helix chain 'K' and resid 404 through 412 Processing helix chain 'L' and resid 58 through 98 removed outlier: 3.676A pdb=" N ARG L 62 " --> pdb=" O ASN L 58 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ARG L 68 " --> pdb=" O LEU L 64 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N ARG L 69 " --> pdb=" O LEU L 65 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ASP L 72 " --> pdb=" O ARG L 68 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU L 74 " --> pdb=" O TYR L 70 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG L 82 " --> pdb=" O ARG L 78 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N ASP L 83 " --> pdb=" O GLN L 79 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS L 86 " --> pdb=" O ARG L 82 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU L 87 " --> pdb=" O ASP L 83 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR L 91 " --> pdb=" O LEU L 87 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N ASP L 94 " --> pdb=" O LYS L 90 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ILE L 95 " --> pdb=" O THR L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 166 through 169 No H-bonds generated for 'chain 'L' and resid 166 through 169' Processing helix chain 'L' and resid 187 through 202 removed outlier: 3.584A pdb=" N VAL L 196 " --> pdb=" O GLU L 192 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N LEU L 199 " --> pdb=" O GLU L 195 " (cutoff:3.500A) Proline residue: L 200 - end of helix Processing helix chain 'L' and resid 205 through 210 removed outlier: 3.810A pdb=" N ARG L 209 " --> pdb=" O GLU L 205 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL L 210 " --> pdb=" O ILE L 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 205 through 210' Processing helix chain 'L' and resid 228 through 237 removed outlier: 3.615A pdb=" N ALA L 232 " --> pdb=" O LYS L 228 " (cutoff:3.500A) Processing helix chain 'L' and resid 258 through 272 removed outlier: 4.320A pdb=" N ILE L 263 " --> pdb=" O SER L 259 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N PHE L 267 " --> pdb=" O ILE L 263 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ALA L 268 " --> pdb=" O ARG L 264 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LYS L 271 " --> pdb=" O PHE L 267 " (cutoff:3.500A) Processing helix chain 'L' and resid 297 through 312 removed outlier: 3.607A pdb=" N GLN L 302 " --> pdb=" O ASP L 298 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU L 307 " --> pdb=" O ARG L 303 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU L 308 " --> pdb=" O THR L 304 " (cutoff:3.500A) Processing helix chain 'L' and resid 358 through 364 removed outlier: 3.844A pdb=" N ILE L 363 " --> pdb=" O GLU L 359 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N HIS L 364 " --> pdb=" O ILE L 360 " (cutoff:3.500A) Processing helix chain 'L' and resid 376 through 383 removed outlier: 3.700A pdb=" N LYS L 381 " --> pdb=" O GLU L 377 " (cutoff:3.500A) Processing helix chain 'L' and resid 388 through 391 No H-bonds generated for 'chain 'L' and resid 388 through 391' Processing helix chain 'L' and resid 394 through 398 Processing helix chain 'L' and resid 401 through 405 removed outlier: 3.649A pdb=" N ASP L 405 " --> pdb=" O PHE L 401 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 401 through 405' Processing helix chain 'L' and resid 412 through 427 removed outlier: 3.774A pdb=" N MET L 416 " --> pdb=" O PRO L 412 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ARG L 420 " --> pdb=" O MET L 416 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU L 424 " --> pdb=" O ARG L 420 " (cutoff:3.500A) Processing helix chain 'M' and resid 29 through 73 removed outlier: 3.627A pdb=" N ASP M 38 " --> pdb=" O ALA M 34 " (cutoff:3.500A) removed outlier: 4.202A pdb=" N ASN M 39 " --> pdb=" O LYS M 35 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N SER M 46 " --> pdb=" O ARG M 42 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU M 48 " --> pdb=" O PHE M 44 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU M 51 " --> pdb=" O GLU M 47 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N HIS M 53 " --> pdb=" O GLN M 49 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASN M 56 " --> pdb=" O SER M 52 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N VAL M 57 " --> pdb=" O HIS M 53 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LEU M 59 " --> pdb=" O ASN M 55 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLU M 60 " --> pdb=" O ASN M 56 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LYS M 61 " --> pdb=" O VAL M 57 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ILE M 62 " --> pdb=" O MET M 58 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N LYS M 68 " --> pdb=" O ASP M 64 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ASN M 71 " --> pdb=" O GLU M 67 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ASN M 72 " --> pdb=" O LYS M 68 " (cutoff:3.500A) Processing helix chain 'M' and resid 165 through 170 removed outlier: 3.654A pdb=" N ALA M 169 " --> pdb=" O SER M 165 " (cutoff:3.500A) Processing helix chain 'M' and resid 187 through 196 removed outlier: 3.702A pdb=" N GLU M 191 " --> pdb=" O ASP M 187 " (cutoff:3.500A) Processing helix chain 'M' and resid 199 through 202 No H-bonds generated for 'chain 'M' and resid 199 through 202' Processing helix chain 'M' and resid 206 through 210 Processing helix chain 'M' and resid 228 through 238 removed outlier: 3.553A pdb=" N ALA M 232 " --> pdb=" O LYS M 228 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG M 233 " --> pdb=" O THR M 229 " (cutoff:3.500A) Processing helix chain 'M' and resid 248 through 250 No H-bonds generated for 'chain 'M' and resid 248 through 250' Processing helix chain 'M' and resid 260 through 272 removed outlier: 3.576A pdb=" N ARG M 264 " --> pdb=" O ALA M 260 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP M 265 " --> pdb=" O LYS M 261 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU M 269 " --> pdb=" O ASP M 265 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA M 270 " --> pdb=" O ALA M 266 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N GLU M 272 " --> pdb=" O ALA M 268 " (cutoff:3.500A) Processing helix chain 'M' and resid 298 through 311 removed outlier: 4.159A pdb=" N ARG M 303 " --> pdb=" O ARG M 299 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N THR M 304 " --> pdb=" O GLU M 300 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N MET M 305 " --> pdb=" O VAL M 301 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU M 308 " --> pdb=" O THR M 304 " (cutoff:3.500A) Processing helix chain 'M' and resid 354 through 365 Processing helix chain 'M' and resid 376 through 382 Processing helix chain 'M' and resid 388 through 405 removed outlier: 3.512A pdb=" N ALA M 393 " --> pdb=" O ALA M 389 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N GLU M 397 " --> pdb=" O ALA M 393 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLY M 399 " --> pdb=" O THR M 395 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE M 401 " --> pdb=" O GLU M 397 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN M 405 " --> pdb=" O ILE M 401 " (cutoff:3.500A) Processing helix chain 'M' and resid 414 through 417 No H-bonds generated for 'chain 'M' and resid 414 through 417' Processing helix chain 'J' and resid 15 through 18 No H-bonds generated for 'chain 'J' and resid 15 through 18' Processing helix chain 'J' and resid 20 through 64 removed outlier: 4.210A pdb=" N LYS J 26 " --> pdb=" O TYR J 22 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ILE J 27 " --> pdb=" O PHE J 23 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N THR J 30 " --> pdb=" O LYS J 26 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS J 33 " --> pdb=" O GLU J 29 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR J 38 " --> pdb=" O ILE J 34 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU J 39 " --> pdb=" O ARG J 35 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN J 47 " --> pdb=" O ARG J 43 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ARG J 48 " --> pdb=" O LEU J 44 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS J 54 " --> pdb=" O ALA J 50 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LYS J 59 " --> pdb=" O VAL J 55 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N ASP J 60 " --> pdb=" O ARG J 56 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ARG J 63 " --> pdb=" O LYS J 59 " (cutoff:3.500A) Processing helix chain 'J' and resid 132 through 140 Processing helix chain 'J' and resid 154 through 163 removed outlier: 3.870A pdb=" N LYS J 158 " --> pdb=" O THR J 154 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLU J 159 " --> pdb=" O LYS J 155 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE J 160 " --> pdb=" O GLN J 156 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS J 161 " --> pdb=" O ILE J 157 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N VAL J 163 " --> pdb=" O GLU J 159 " (cutoff:3.500A) Processing helix chain 'J' and resid 166 through 169 No H-bonds generated for 'chain 'J' and resid 166 through 169' Processing helix chain 'J' and resid 171 through 177 removed outlier: 3.573A pdb=" N LEU J 177 " --> pdb=" O LEU J 173 " (cutoff:3.500A) Processing helix chain 'J' and resid 195 through 205 removed outlier: 4.178A pdb=" N ALA J 199 " --> pdb=" O LYS J 195 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA J 201 " --> pdb=" O LEU J 197 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N HIS J 205 " --> pdb=" O ALA J 201 " (cutoff:3.500A) Processing helix chain 'J' and resid 231 through 239 removed outlier: 3.613A pdb=" N GLU J 239 " --> pdb=" O VAL J 235 " (cutoff:3.500A) Processing helix chain 'J' and resid 265 through 276 removed outlier: 3.539A pdb=" N GLN J 269 " --> pdb=" O ASP J 265 " (cutoff:3.500A) Processing helix chain 'J' and resid 323 through 333 removed outlier: 3.802A pdb=" N ILE J 327 " --> pdb=" O ALA J 323 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE J 330 " --> pdb=" O GLU J 326 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N HIS J 331 " --> pdb=" O ILE J 327 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ARG J 333 " --> pdb=" O ARG J 329 " (cutoff:3.500A) Processing helix chain 'J' and resid 343 through 349 removed outlier: 3.623A pdb=" N ALA J 347 " --> pdb=" O LEU J 343 " (cutoff:3.500A) Processing helix chain 'J' and resid 357 through 372 removed outlier: 4.267A pdb=" N CYS J 362 " --> pdb=" O VAL J 358 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY J 366 " --> pdb=" O CYS J 362 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET J 367 " --> pdb=" O THR J 363 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU J 370 " --> pdb=" O GLY J 366 " (cutoff:3.500A) Processing helix chain 'J' and resid 381 through 396 removed outlier: 3.518A pdb=" N GLY J 387 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU J 395 " --> pdb=" O ASN J 391 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'a' and resid 159 through 162 Processing sheet with id= B, first strand: chain 'a' and resid 63 through 65 removed outlier: 3.563A pdb=" N GLY a 71 " --> pdb=" O VAL a 135 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE a 131 " --> pdb=" O ASN a 75 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS a 147 " --> pdb=" O VAL a 155 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N VAL a 155 " --> pdb=" O LYS a 147 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'b' and resid 161 through 164 Processing sheet with id= D, first strand: chain 'b' and resid 156 through 158 removed outlier: 6.377A pdb=" N ALA b 73 " --> pdb=" O LEU b 66 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N LEU b 66 " --> pdb=" O ALA b 73 " (cutoff:3.500A) removed outlier: 8.715A pdb=" N TYR b 75 " --> pdb=" O VAL b 64 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N VAL b 64 " --> pdb=" O TYR b 75 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'c' and resid 161 through 164 removed outlier: 3.545A pdb=" N ALA c 46 " --> pdb=" O ILE c 35 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'c' and resid 156 through 158 removed outlier: 3.521A pdb=" N SER c 150 " --> pdb=" O PHE c 134 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N PHE c 134 " --> pdb=" O SER c 150 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN c 69 " --> pdb=" O ILE c 72 " (cutoff:3.500A) removed outlier: 6.189A pdb=" N VAL c 74 " --> pdb=" O LYS c 67 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N LYS c 67 " --> pdb=" O VAL c 74 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N VAL c 76 " --> pdb=" O LEU c 65 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N LEU c 65 " --> pdb=" O VAL c 76 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'd' and resid 159 through 162 removed outlier: 3.772A pdb=" N ASP d 218 " --> pdb=" O LYS d 214 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'd' and resid 62 through 64 removed outlier: 3.796A pdb=" N GLY d 135 " --> pdb=" O LYS d 144 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LYS d 144 " --> pdb=" O GLY d 135 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'e' and resid 161 through 164 removed outlier: 3.625A pdb=" N GLN e 210 " --> pdb=" O VAL e 42 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LYS e 221 " --> pdb=" O CYS e 213 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N THR e 215 " --> pdb=" O GLY e 219 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'e' and resid 145 through 150 removed outlier: 3.585A pdb=" N GLY e 138 " --> pdb=" O GLN e 146 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N CYS e 68 " --> pdb=" O GLU e 61 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N GLU e 61 " --> pdb=" O CYS e 68 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N MET e 70 " --> pdb=" O ILE e 59 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ILE e 59 " --> pdb=" O MET e 70 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'f' and resid 157 through 160 removed outlier: 3.524A pdb=" N LEU f 37 " --> pdb=" O VAL f 44 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE f 212 " --> pdb=" O TYR f 224 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR f 222 " --> pdb=" O ILE f 214 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'f' and resid 62 through 64 removed outlier: 3.914A pdb=" N GLY f 140 " --> pdb=" O ASP f 137 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'g' and resid 158 through 161 Processing sheet with id= N, first strand: chain 'g' and resid 63 through 66 removed outlier: 3.899A pdb=" N MET g 146 " --> pdb=" O TRP g 154 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N TRP g 154 " --> pdb=" O MET g 146 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N SER g 152 " --> pdb=" O GLU g 148 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'h' and resid 124 through 128 removed outlier: 3.531A pdb=" N ILE h 173 " --> pdb=" O PHE h 188 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'h' and resid 34 through 36 removed outlier: 4.189A pdb=" N VAL h 110 " --> pdb=" O LEU h 122 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'h' and resid 20 through 22 removed outlier: 3.550A pdb=" N ASN h 28 " --> pdb=" O THR h 20 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N THR h 22 " --> pdb=" O ILE h 26 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N ILE h 26 " --> pdb=" O THR h 22 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'i' and resid 124 through 127 removed outlier: 3.802A pdb=" N PHE i 8 " --> pdb=" O GLY i 11 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'i' and resid 118 through 121 removed outlier: 3.684A pdb=" N SER i 118 " --> pdb=" O HIS i 114 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLY i 102 " --> pdb=" O HIS i 109 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL i 100 " --> pdb=" O PHE i 111 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N CYS i 43 " --> pdb=" O ARG i 36 " (cutoff:3.500A) removed outlier: 4.728A pdb=" N ARG i 36 " --> pdb=" O CYS i 43 " (cutoff:3.500A) removed outlier: 7.633A pdb=" N GLY i 45 " --> pdb=" O LEU i 34 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N LEU i 34 " --> pdb=" O GLY i 45 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'j' and resid 135 through 139 removed outlier: 5.681A pdb=" N ILE j 10 " --> pdb=" O ASP j 25 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ASP j 25 " --> pdb=" O ILE j 10 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N CYS j 19 " --> pdb=" O GLY j 16 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA j 184 " --> pdb=" O LEU j 199 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'j' and resid 42 through 45 Processing sheet with id= V, first strand: chain 'j' and resid 28 through 30 removed outlier: 3.605A pdb=" N LEU j 28 " --> pdb=" O SER j 36 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N SER j 30 " --> pdb=" O GLY j 34 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N GLY j 34 " --> pdb=" O SER j 30 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'k' and resid 130 through 132 removed outlier: 3.601A pdb=" N SER k 12 " --> pdb=" O VAL k 9 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'k' and resid 124 through 127 removed outlier: 3.729A pdb=" N THR k 124 " --> pdb=" O ASP k 120 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N MET k 44 " --> pdb=" O GLN k 37 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N GLN k 37 " --> pdb=" O MET k 44 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N PHE k 46 " --> pdb=" O THR k 35 " (cutoff:3.500A) removed outlier: 5.239A pdb=" N THR k 35 " --> pdb=" O PHE k 46 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'l' and resid 126 through 130 Processing sheet with id= Z, first strand: chain 'l' and resid 98 through 105 removed outlier: 3.662A pdb=" N THR l 99 " --> pdb=" O VAL l 115 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR l 105 " --> pdb=" O GLY l 109 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ILE l 112 " --> pdb=" O GLY l 124 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLY l 124 " --> pdb=" O ILE l 112 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'l' and resid 178 through 180 Processing sheet with id= AB, first strand: chain 'l' and resid 34 through 38 removed outlier: 6.127A pdb=" N LEU l 41 " --> pdb=" O ILE l 37 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'm' and resid 136 through 140 removed outlier: 5.043A pdb=" N THR m 11 " --> pdb=" O ASP m 26 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ILE m 204 " --> pdb=" O GLU m 215 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'm' and resid 50 through 56 removed outlier: 4.063A pdb=" N VAL m 122 " --> pdb=" O GLU m 134 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASP m 126 " --> pdb=" O SER m 130 " (cutoff:3.500A) removed outlier: 4.990A pdb=" N SER m 130 " --> pdb=" O ASP m 126 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'm' and resid 29 through 31 removed outlier: 3.878A pdb=" N ASN m 29 " --> pdb=" O SER m 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER m 37 " --> pdb=" O ASN m 29 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N THR m 31 " --> pdb=" O ILE m 35 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N ILE m 35 " --> pdb=" O THR m 31 " (cutoff:3.500A) No H-bonds generated for sheet with id= AE Processing sheet with id= AF, first strand: chain 'n' and resid 141 through 143 removed outlier: 3.713A pdb=" N LEU n 142 " --> pdb=" O SER n 13 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'n' and resid 42 through 44 Processing sheet with id= AH, first strand: chain 'A' and resid 159 through 162 removed outlier: 3.562A pdb=" N THR A 162 " --> pdb=" O SER A 33 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LYS A 223 " --> pdb=" O THR A 220 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'A' and resid 63 through 65 removed outlier: 3.728A pdb=" N LYS A 147 " --> pdb=" O VAL A 155 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N VAL A 155 " --> pdb=" O LYS A 147 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'B' and resid 161 through 164 removed outlier: 3.695A pdb=" N ALA B 46 " --> pdb=" O LEU B 35 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL B 43 " --> pdb=" O ILE B 214 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ILE B 213 " --> pdb=" O ARG B 236 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ARG B 236 " --> pdb=" O ILE B 213 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'B' and resid 72 through 77 removed outlier: 3.617A pdb=" N VAL B 74 " --> pdb=" O LEU B 135 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'C' and resid 161 through 164 removed outlier: 3.608A pdb=" N ILE C 37 " --> pdb=" O VAL C 44 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL C 44 " --> pdb=" O ILE C 37 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'C' and resid 156 through 158 removed outlier: 3.559A pdb=" N ASN C 69 " --> pdb=" O ILE C 72 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N VAL C 74 " --> pdb=" O LYS C 67 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N LYS C 67 " --> pdb=" O VAL C 74 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N VAL C 76 " --> pdb=" O LEU C 65 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N LEU C 65 " --> pdb=" O VAL C 76 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'D' and resid 159 through 162 removed outlier: 3.925A pdb=" N ASP D 218 " --> pdb=" O LYS D 214 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'D' and resid 62 through 64 removed outlier: 3.590A pdb=" N THR D 131 " --> pdb=" O THR D 148 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N GLY D 135 " --> pdb=" O LYS D 144 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS D 144 " --> pdb=" O GLY D 135 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'E' and resid 161 through 164 Processing sheet with id= AQ, first strand: chain 'E' and resid 156 through 158 removed outlier: 3.551A pdb=" N ASP E 140 " --> pdb=" O GLY E 144 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLY E 138 " --> pdb=" O GLN E 146 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU E 134 " --> pdb=" O ALA E 150 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE E 66 " --> pdb=" O ASP E 63 " (cutoff:3.500A) removed outlier: 6.434A pdb=" N CYS E 68 " --> pdb=" O GLU E 61 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N GLU E 61 " --> pdb=" O CYS E 68 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N MET E 70 " --> pdb=" O ILE E 59 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ILE E 59 " --> pdb=" O MET E 70 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'F' and resid 157 through 160 removed outlier: 3.539A pdb=" N VAL F 46 " --> pdb=" O VAL F 35 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE F 212 " --> pdb=" O TYR F 224 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR F 222 " --> pdb=" O ILE F 214 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'F' and resid 73 through 75 removed outlier: 3.758A pdb=" N LEU F 131 " --> pdb=" O PHE F 146 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY F 140 " --> pdb=" O ASP F 137 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N THR F 153 " --> pdb=" O GLU F 145 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'F' and resid 62 through 66 removed outlier: 6.666A pdb=" N MET F 69 " --> pdb=" O CYS F 65 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'G' and resid 158 through 161 removed outlier: 3.638A pdb=" N GLU G 211 " --> pdb=" O VAL G 46 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'G' and resid 64 through 66 removed outlier: 3.501A pdb=" N TYR G 145 " --> pdb=" O PHE G 134 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N MET G 146 " --> pdb=" O TRP G 154 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N TRP G 154 " --> pdb=" O MET G 146 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N SER G 152 " --> pdb=" O GLU G 148 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain '1' and resid 124 through 127 removed outlier: 3.567A pdb=" N ARG 1 174 " --> pdb=" O ALA 1 16 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain '1' and resid 34 through 36 removed outlier: 3.515A pdb=" N ASP 1 103 " --> pdb=" O LYS 1 107 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain '1' and resid 20 through 22 removed outlier: 3.850A pdb=" N ASN 1 28 " --> pdb=" O THR 1 20 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N THR 1 22 " --> pdb=" O ILE 1 26 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ILE 1 26 " --> pdb=" O THR 1 22 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain '2' and resid 124 through 128 removed outlier: 5.808A pdb=" N THR 2 2 " --> pdb=" O ASP 2 17 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ASP 2 17 " --> pdb=" O THR 2 2 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL 2 175 " --> pdb=" O LEU 2 187 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain '2' and resid 119 through 121 removed outlier: 3.708A pdb=" N GLY 2 102 " --> pdb=" O HIS 2 109 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N TYR 2 97 " --> pdb=" O ALA 2 46 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE 2 41 " --> pdb=" O SER 2 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N CYS 2 43 " --> pdb=" O ARG 2 36 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N ARG 2 36 " --> pdb=" O CYS 2 43 " (cutoff:3.500A) removed outlier: 7.493A pdb=" N GLY 2 45 " --> pdb=" O LEU 2 34 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N LEU 2 34 " --> pdb=" O GLY 2 45 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain '3' and resid 135 through 139 removed outlier: 5.506A pdb=" N ILE 3 10 " --> pdb=" O ASP 3 25 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASP 3 25 " --> pdb=" O ILE 3 10 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain '3' and resid 42 through 45 removed outlier: 3.705A pdb=" N THR 3 53 " --> pdb=" O GLY 3 105 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY 3 105 " --> pdb=" O THR 3 53 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN 3 112 " --> pdb=" O LYS 3 117 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LYS 3 117 " --> pdb=" O ASN 3 112 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain '3' and resid 28 through 30 removed outlier: 6.703A pdb=" N SER 3 30 " --> pdb=" O GLY 3 34 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N GLY 3 34 " --> pdb=" O SER 3 30 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain '4' and resid 130 through 132 removed outlier: 3.706A pdb=" N SER 4 12 " --> pdb=" O VAL 4 9 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL 4 181 " --> pdb=" O VAL 4 192 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL 4 192 " --> pdb=" O VAL 4 181 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain '4' and resid 124 through 127 removed outlier: 3.831A pdb=" N THR 4 124 " --> pdb=" O ASP 4 120 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LYS 4 113 " --> pdb=" O ASP 4 108 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASP 4 108 " --> pdb=" O LYS 4 113 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR 4 42 " --> pdb=" O SER 4 39 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N MET 4 44 " --> pdb=" O GLN 4 37 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N GLN 4 37 " --> pdb=" O MET 4 44 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N PHE 4 46 " --> pdb=" O THR 4 35 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N THR 4 35 " --> pdb=" O PHE 4 46 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain '5' and resid 126 through 129 removed outlier: 3.629A pdb=" N LEU 5 177 " --> pdb=" O GLY 5 189 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY 5 189 " --> pdb=" O LEU 5 177 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N HIS 5 179 " --> pdb=" O TYR 5 187 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N TYR 5 187 " --> pdb=" O HIS 5 179 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N THR 5 181 " --> pdb=" O TRP 5 185 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N TRP 5 185 " --> pdb=" O THR 5 181 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain '5' and resid 98 through 105 removed outlier: 3.546A pdb=" N GLY 5 103 " --> pdb=" O THR 5 111 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N THR 5 105 " --> pdb=" O GLY 5 109 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ILE 5 112 " --> pdb=" O GLY 5 124 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLY 5 124 " --> pdb=" O ILE 5 112 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain '5' and resid 34 through 38 removed outlier: 3.535A pdb=" N ILE 5 37 " --> pdb=" O LEU 5 41 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N LEU 5 41 " --> pdb=" O ILE 5 37 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain '6' and resid 136 through 140 removed outlier: 5.235A pdb=" N THR 6 11 " --> pdb=" O ASP 6 26 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain '6' and resid 50 through 56 removed outlier: 3.738A pdb=" N THR 6 109 " --> pdb=" O PHE 6 125 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain '6' and resid 29 through 31 removed outlier: 3.621A pdb=" N ASN 6 29 " --> pdb=" O SER 6 37 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N SER 6 37 " --> pdb=" O ASN 6 29 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N THR 6 31 " --> pdb=" O ILE 6 35 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N ILE 6 35 " --> pdb=" O THR 6 31 " (cutoff:3.500A) No H-bonds generated for sheet with id= BL Processing sheet with id= BM, first strand: chain '7' and resid 141 through 144 removed outlier: 3.850A pdb=" N VAL 7 11 " --> pdb=" O THR 7 144 " (cutoff:3.500A) Processing sheet with id= BN, first strand: chain '7' and resid 42 through 44 Processing sheet with id= BO, first strand: chain '7' and resid 27 through 30 removed outlier: 6.629A pdb=" N TYR 7 30 " --> pdb=" O LEU 7 34 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N LEU 7 34 " --> pdb=" O TYR 7 30 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'H' and resid 97 through 99 removed outlier: 3.623A pdb=" N LEU H 185 " --> pdb=" O GLY H 175 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N ASP H 177 " --> pdb=" O ILE H 183 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N ILE H 183 " --> pdb=" O ASP H 177 " (cutoff:3.500A) Processing sheet with id= BQ, first strand: chain 'H' and resid 154 through 157 removed outlier: 5.590A pdb=" N ASN H 148 " --> pdb=" O CYS H 102 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N CYS H 102 " --> pdb=" O ASN H 148 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'H' and resid 245 through 249 removed outlier: 8.494A pdb=" N ILE H 246 " --> pdb=" O ILE H 349 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N VAL H 351 " --> pdb=" O ILE H 246 " (cutoff:3.500A) removed outlier: 7.389A pdb=" N LEU H 248 " --> pdb=" O VAL H 351 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N PHE H 353 " --> pdb=" O LEU H 248 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N CYS H 304 " --> pdb=" O LYS H 350 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N MET H 352 " --> pdb=" O CYS H 304 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ILE H 306 " --> pdb=" O MET H 352 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N ALA H 354 " --> pdb=" O ILE H 306 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N PHE H 308 " --> pdb=" O ALA H 354 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N THR H 270 " --> pdb=" O ILE H 305 " (cutoff:3.500A) removed outlier: 7.524A pdb=" N PHE H 307 " --> pdb=" O THR H 270 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N ILE H 272 " --> pdb=" O PHE H 307 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N ASP H 309 " --> pdb=" O ILE H 272 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N VAL H 274 " --> pdb=" O ASP H 309 " (cutoff:3.500A) No H-bonds generated for sheet with id= BR Processing sheet with id= BS, first strand: chain 'I' and resid 146 through 150 removed outlier: 3.503A pdb=" N THR I 108 " --> pdb=" O THR I 121 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N ILE I 119 " --> pdb=" O GLU I 110 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N ILE I 112 " --> pdb=" O HIS I 117 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N HIS I 117 " --> pdb=" O ILE I 112 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'I' and resid 348 through 350 removed outlier: 3.863A pdb=" N TYR I 222 " --> pdb=" O ILE I 348 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL I 219 " --> pdb=" O VAL I 324 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N MET I 326 " --> pdb=" O VAL I 219 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N THR I 243 " --> pdb=" O ILE I 278 " (cutoff:3.500A) removed outlier: 7.632A pdb=" N PHE I 280 " --> pdb=" O THR I 243 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N LEU I 245 " --> pdb=" O PHE I 280 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N ASP I 282 " --> pdb=" O LEU I 245 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N ILE I 247 " --> pdb=" O ASP I 282 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'K' and resid 135 through 139 removed outlier: 3.644A pdb=" N MET K 135 " --> pdb=" O PHE K 99 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL K 137 " --> pdb=" O GLY K 97 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY K 97 " --> pdb=" O VAL K 137 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N ILE K 109 " --> pdb=" O LEU K 100 " (cutoff:3.500A) removed outlier: 8.163A pdb=" N THR K 107 " --> pdb=" O PRO K 102 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'K' and resid 315 through 318 removed outlier: 6.347A pdb=" N VAL K 209 " --> pdb=" O MET K 316 " (cutoff:3.500A) removed outlier: 8.102A pdb=" N THR K 318 " --> pdb=" O VAL K 209 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LEU K 211 " --> pdb=" O THR K 318 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N LEU K 210 " --> pdb=" O ASP K 335 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N LYS K 337 " --> pdb=" O LEU K 210 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N TYR K 212 " --> pdb=" O LYS K 337 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N GLU K 339 " --> pdb=" O TYR K 212 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'K' and resid 233 through 237 Processing sheet with id= BX, first strand: chain 'L' and resid 145 through 147 removed outlier: 3.718A pdb=" N GLU L 107 " --> pdb=" O LYS L 120 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ILE L 118 " --> pdb=" O MET L 109 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'L' and resid 345 through 348 removed outlier: 3.553A pdb=" N LEU L 219 " --> pdb=" O ARG L 345 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR L 221 " --> pdb=" O VAL L 347 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N CYS L 276 " --> pdb=" O LYS L 322 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE L 324 " --> pdb=" O CYS L 276 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N ILE L 278 " --> pdb=" O ILE L 324 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N ALA L 326 " --> pdb=" O ILE L 278 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N MET L 280 " --> pdb=" O ALA L 326 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N ASN L 242 " --> pdb=" O ILE L 277 " (cutoff:3.500A) removed outlier: 7.805A pdb=" N PHE L 279 " --> pdb=" O ASN L 242 " (cutoff:3.500A) removed outlier: 6.697A pdb=" N ILE L 244 " --> pdb=" O PHE L 279 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N ASP L 281 " --> pdb=" O ILE L 244 " (cutoff:3.500A) removed outlier: 6.741A pdb=" N SER L 246 " --> pdb=" O ASP L 281 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'M' and resid 126 through 130 removed outlier: 3.535A pdb=" N GLU M 84 " --> pdb=" O VAL M 118 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N LYS M 120 " --> pdb=" O VAL M 82 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N VAL M 82 " --> pdb=" O LYS M 120 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N ASP M 157 " --> pdb=" O GLY M 147 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'M' and resid 345 through 348 removed outlier: 3.678A pdb=" N TYR M 221 " --> pdb=" O ILE M 347 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N THR M 276 " --> pdb=" O LYS M 322 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N LEU M 324 " --> pdb=" O THR M 276 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N ILE M 278 " --> pdb=" O LEU M 324 " (cutoff:3.500A) removed outlier: 7.831A pdb=" N ALA M 326 " --> pdb=" O ILE M 278 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N ILE M 280 " --> pdb=" O ALA M 326 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE M 279 " --> pdb=" O LEU M 244 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'J' and resid 112 through 115 removed outlier: 3.619A pdb=" N LEU J 115 " --> pdb=" O TYR J 71 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N LEU J 85 " --> pdb=" O ILE J 76 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N ILE J 78 " --> pdb=" O LYS J 83 " (cutoff:3.500A) removed outlier: 7.455A pdb=" N LYS J 83 " --> pdb=" O ILE J 78 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'J' and resid 209 through 213 removed outlier: 3.826A pdb=" N VAL J 213 " --> pdb=" O PHE J 246 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP J 248 " --> pdb=" O VAL J 213 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N VAL J 185 " --> pdb=" O MET J 292 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ASP J 311 " --> pdb=" O GLY J 184 " (cutoff:3.500A) removed outlier: 8.143A pdb=" N ILE J 186 " --> pdb=" O ASP J 311 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N LYS J 313 " --> pdb=" O ILE J 186 " (cutoff:3.500A) 2584 hydrogen bonds defined for protein. 7437 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: 29.40 Time building geometry restraints manager: 25.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.00 - 1.19: 114 1.19 - 1.38: 24312 1.38 - 1.58: 42816 1.58 - 1.77: 1411 1.77 - 1.96: 391 Bond restraints: 69044 Sorted by residual: bond pdb=" CA LEU b 67 " pdb=" C LEU b 67 " ideal model delta sigma weight residual 1.526 1.413 0.113 9.20e-03 1.18e+04 1.52e+02 bond pdb=" C VAL g 137 " pdb=" N ASP g 138 " ideal model delta sigma weight residual 1.328 1.429 -0.101 8.50e-03 1.38e+04 1.40e+02 bond pdb=" C ASN G 244 " pdb=" O ASN G 244 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.35e+02 bond pdb=" C ILE f 233 " pdb=" OXT ILE f 233 " ideal model delta sigma weight residual 1.231 0.999 0.232 2.00e-02 2.50e+03 1.34e+02 bond pdb=" C GLN a 242 " pdb=" O GLN a 242 " ideal model delta sigma weight residual 1.231 1.000 0.231 2.00e-02 2.50e+03 1.34e+02 ... (remaining 69039 not shown) Histogram of bond angle deviations from ideal: 88.11 - 98.91: 97 98.91 - 109.70: 15152 109.70 - 120.50: 52883 120.50 - 131.29: 25016 131.29 - 142.09: 170 Bond angle restraints: 93318 Sorted by residual: angle pdb=" PB ATP M 501 " pdb=" O3B ATP M 501 " pdb=" PG ATP M 501 " ideal model delta sigma weight residual 139.87 126.03 13.84 1.00e+00 1.00e+00 1.92e+02 angle pdb=" N1 ATP H 502 " pdb=" C2 ATP H 502 " pdb=" N3 ATP H 502 " ideal model delta sigma weight residual 128.69 115.02 13.67 1.00e+00 1.00e+00 1.87e+02 angle pdb=" N1 ATP K 501 " pdb=" C2 ATP K 501 " pdb=" N3 ATP K 501 " ideal model delta sigma weight residual 128.69 116.32 12.37 1.00e+00 1.00e+00 1.53e+02 angle pdb=" CA ASP l 125 " pdb=" CB ASP l 125 " pdb=" CG ASP l 125 " ideal model delta sigma weight residual 112.60 100.82 11.78 1.00e+00 1.00e+00 1.39e+02 angle pdb=" N1 ATP M 501 " pdb=" C2 ATP M 501 " pdb=" N3 ATP M 501 " ideal model delta sigma weight residual 128.69 117.09 11.60 1.00e+00 1.00e+00 1.35e+02 ... (remaining 93313 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.68: 40338 27.68 - 55.35: 1204 55.35 - 83.03: 384 83.03 - 110.70: 55 110.70 - 138.38: 1 Dihedral angle restraints: 41982 sinusoidal: 16987 harmonic: 24995 Sorted by residual: dihedral pdb=" CA ARG E 128 " pdb=" C ARG E 128 " pdb=" N PRO E 129 " pdb=" CA PRO E 129 " ideal model delta harmonic sigma weight residual -180.00 -119.17 -60.83 0 5.00e+00 4.00e-02 1.48e+02 dihedral pdb=" CA ILE I 339 " pdb=" C ILE I 339 " pdb=" N ARG I 340 " pdb=" CA ARG I 340 " ideal model delta harmonic sigma weight residual 180.00 124.10 55.90 0 5.00e+00 4.00e-02 1.25e+02 dihedral pdb=" CA ARG H 367 " pdb=" C ARG H 367 " pdb=" N PRO H 368 " pdb=" CA PRO H 368 " ideal model delta harmonic sigma weight residual 180.00 -129.88 -50.12 0 5.00e+00 4.00e-02 1.00e+02 ... (remaining 41979 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.203: 9416 0.203 - 0.405: 1041 0.405 - 0.608: 77 0.608 - 0.811: 4 0.811 - 1.013: 1 Chirality restraints: 10539 Sorted by residual: chirality pdb=" CA LEU K 51 " pdb=" N LEU K 51 " pdb=" C LEU K 51 " pdb=" CB LEU K 51 " both_signs ideal model delta sigma weight residual False 2.51 1.50 1.01 2.00e-01 2.50e+01 2.57e+01 chirality pdb=" CA GLN c 95 " pdb=" N GLN c 95 " pdb=" C GLN c 95 " pdb=" CB GLN c 95 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.44e+01 chirality pdb=" CA GLU e 123 " pdb=" N GLU e 123 " pdb=" C GLU e 123 " pdb=" CB GLU e 123 " both_signs ideal model delta sigma weight residual False 2.51 1.82 0.69 2.00e-01 2.50e+01 1.20e+01 ... (remaining 10536 not shown) Planarity restraints: 12050 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR D 2 " 0.197 2.00e-02 2.50e+03 1.28e-01 3.27e+02 pdb=" CG TYR D 2 " -0.015 2.00e-02 2.50e+03 pdb=" CD1 TYR D 2 " -0.127 2.00e-02 2.50e+03 pdb=" CD2 TYR D 2 " -0.043 2.00e-02 2.50e+03 pdb=" CE1 TYR D 2 " -0.070 2.00e-02 2.50e+03 pdb=" CE2 TYR D 2 " -0.154 2.00e-02 2.50e+03 pdb=" CZ TYR D 2 " -0.000 2.00e-02 2.50e+03 pdb=" OH TYR D 2 " 0.213 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 153 " 0.207 2.00e-02 2.50e+03 1.17e-01 2.72e+02 pdb=" CG TYR A 153 " -0.060 2.00e-02 2.50e+03 pdb=" CD1 TYR A 153 " -0.114 2.00e-02 2.50e+03 pdb=" CD2 TYR A 153 " -0.061 2.00e-02 2.50e+03 pdb=" CE1 TYR A 153 " -0.060 2.00e-02 2.50e+03 pdb=" CE2 TYR A 153 " -0.120 2.00e-02 2.50e+03 pdb=" CZ TYR A 153 " 0.049 2.00e-02 2.50e+03 pdb=" OH TYR A 153 " 0.159 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR F 136 " 0.198 2.00e-02 2.50e+03 1.14e-01 2.60e+02 pdb=" CG TYR F 136 " -0.045 2.00e-02 2.50e+03 pdb=" CD1 TYR F 136 " -0.066 2.00e-02 2.50e+03 pdb=" CD2 TYR F 136 " -0.095 2.00e-02 2.50e+03 pdb=" CE1 TYR F 136 " -0.100 2.00e-02 2.50e+03 pdb=" CE2 TYR F 136 " -0.077 2.00e-02 2.50e+03 pdb=" CZ TYR F 136 " 0.002 2.00e-02 2.50e+03 pdb=" OH TYR F 136 " 0.183 2.00e-02 2.50e+03 ... (remaining 12047 not shown) Histogram of nonbonded interaction distances: 1.35 - 2.06: 17 2.06 - 2.77: 9997 2.77 - 3.48: 90795 3.48 - 4.19: 158060 4.19 - 4.90: 273344 Nonbonded interactions: 532213 Sorted by model distance: nonbonded pdb=" NH1 ARG b 4 " pdb=" OE1 GLU e 117 " model vdw 1.354 2.520 nonbonded pdb=" CZ ARG b 4 " pdb=" OE2 GLU e 117 " model vdw 1.432 3.270 nonbonded pdb=" OD1 ASN H 467 " pdb=" OXT ASN H 467 " model vdw 1.454 3.040 nonbonded pdb=" NH1 ARG b 4 " pdb=" CD GLU e 117 " model vdw 1.550 3.350 nonbonded pdb=" NH1 ARG b 4 " pdb=" OE2 GLU e 117 " model vdw 1.610 2.520 ... (remaining 532208 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '1' selection = chain 'h' } ncs_group { reference = chain '2' selection = chain 'i' } ncs_group { reference = chain '3' selection = chain 'j' } ncs_group { reference = chain '4' selection = chain 'k' } ncs_group { reference = chain '5' selection = chain 'l' } ncs_group { reference = chain '6' selection = chain 'm' } ncs_group { reference = chain '7' selection = (chain 'n' and resid 1 through 229) } ncs_group { reference = chain 'A' selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'C' selection = chain 'c' } ncs_group { reference = chain 'D' selection = chain 'd' } ncs_group { reference = chain 'E' selection = chain 'e' } ncs_group { reference = (chain 'F' and resid 3 through 233) selection = chain 'f' } ncs_group { reference = chain 'G' selection = chain 'g' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.800 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: 0.080 Extract box with map and model: 14.340 Check model and map are aligned: 0.730 Set scattering table: 0.480 Process input model: 147.990 Find NCS groups from input model: 4.680 Set up NCS constraints: 0.520 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 176.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6844 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 : 0.026 0.232 69044 Z= 1.729 Angle : 2.510 25.174 93318 Z= 1.636 Chirality : 0.126 1.013 10539 Planarity : 0.019 0.259 12050 Dihedral : 15.682 138.380 25976 Min Nonbonded Distance : 1.354 Molprobity Statistics. All-atom Clashscore : 4.50 Ramachandran Plot: Outliers : 1.77 % Allowed : 7.67 % Favored : 90.56 % Rotamer: Outliers : 1.95 % Allowed : 5.97 % Favored : 92.08 % Cbeta Deviations : 1.25 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.67 % Twisted General : 0.24 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.17 (0.07), residues: 8602 helix: -3.49 (0.06), residues: 3082 sheet: -1.44 (0.12), residues: 1731 loop : -2.65 (0.08), residues: 3789 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.166 0.026 TRP n 111 HIS 0.042 0.007 HIS l 66 PHE 0.142 0.019 PHE E 130 TYR 0.213 0.027 TYR D 2 ARG 0.077 0.005 ARG B 4 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5161 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 5018 time to evaluate : 5.803 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 9 ILE cc_start: 0.8746 (pt) cc_final: 0.8447 (pt) REVERT: a 27 ASN cc_start: 0.8258 (m-40) cc_final: 0.7991 (m-40) REVERT: a 36 VAL cc_start: 0.8097 (OUTLIER) cc_final: 0.7868 (m) REVERT: a 44 VAL cc_start: 0.8323 (p) cc_final: 0.8100 (m) REVERT: a 63 ILE cc_start: 0.9045 (mt) cc_final: 0.8707 (mt) REVERT: a 70 ILE cc_start: 0.7503 (mt) cc_final: 0.7029 (mt) REVERT: a 82 ARG cc_start: 0.8365 (mpt-90) cc_final: 0.7900 (mmt90) REVERT: a 86 LEU cc_start: 0.7885 (tp) cc_final: 0.7447 (tp) REVERT: a 95 PHE cc_start: 0.8459 (t80) cc_final: 0.7794 (t80) REVERT: a 114 ASN cc_start: 0.7334 (m-40) cc_final: 0.6895 (m-40) REVERT: a 116 SER cc_start: 0.9293 (m) cc_final: 0.8955 (m) REVERT: a 121 GLN cc_start: 0.7678 (tt0) cc_final: 0.6793 (tt0) REVERT: a 141 LEU cc_start: 0.8480 (mt) cc_final: 0.8086 (mt) REVERT: a 171 THR cc_start: 0.7442 (p) cc_final: 0.6795 (p) REVERT: a 194 VAL cc_start: 0.7663 (t) cc_final: 0.7433 (t) REVERT: a 212 ASN cc_start: 0.8174 (m-40) cc_final: 0.7534 (m-40) REVERT: a 224 PHE cc_start: 0.8470 (t80) cc_final: 0.8133 (t80) REVERT: b 1 MET cc_start: 0.3243 (ttt) cc_final: 0.2435 (ttp) REVERT: b 23 TYR cc_start: 0.8283 (m-10) cc_final: 0.7838 (m-10) REVERT: b 60 THR cc_start: 0.7833 (p) cc_final: 0.7613 (p) REVERT: b 92 VAL cc_start: 0.9127 (p) cc_final: 0.8665 (t) REVERT: b 95 THR cc_start: 0.9169 (p) cc_final: 0.8917 (t) REVERT: b 117 ILE cc_start: 0.8654 (mt) cc_final: 0.8301 (mt) REVERT: b 142 PHE cc_start: 0.7568 (m-80) cc_final: 0.7356 (m-10) REVERT: b 175 LEU cc_start: 0.8084 (mt) cc_final: 0.7570 (mt) REVERT: b 181 ASP cc_start: 0.6773 (p0) cc_final: 0.6399 (p0) REVERT: b 204 PHE cc_start: 0.6668 (m-80) cc_final: 0.6270 (m-80) REVERT: b 211 LEU cc_start: 0.7872 (mt) cc_final: 0.7498 (mt) REVERT: b 222 LEU cc_start: 0.8953 (tp) cc_final: 0.8713 (tp) REVERT: b 238 LEU cc_start: 0.7634 (mp) cc_final: 0.6928 (mp) REVERT: c 9 THR cc_start: 0.9355 (p) cc_final: 0.9075 (p) REVERT: c 10 THR cc_start: 0.9038 (p) cc_final: 0.8764 (p) REVERT: c 41 ASP cc_start: 0.7731 (OUTLIER) cc_final: 0.7519 (p0) REVERT: c 86 LEU cc_start: 0.8903 (mt) cc_final: 0.8546 (mt) REVERT: c 89 THR cc_start: 0.8440 (p) cc_final: 0.8237 (m) REVERT: c 102 ASN cc_start: 0.8426 (m-40) cc_final: 0.8129 (m110) REVERT: c 109 ILE cc_start: 0.8347 (mt) cc_final: 0.7257 (tp) REVERT: c 136 TYR cc_start: 0.8186 (m-80) cc_final: 0.7886 (m-80) REVERT: c 143 TYR cc_start: 0.7719 (m-80) cc_final: 0.7269 (m-80) REVERT: c 148 TYR cc_start: 0.7625 (m-80) cc_final: 0.7132 (m-80) REVERT: c 208 ASP cc_start: 0.7617 (p0) cc_final: 0.7380 (p0) REVERT: d 27 ARG cc_start: 0.7182 (mtm110) cc_final: 0.6892 (ptm160) REVERT: d 99 GLU cc_start: 0.6963 (mt-10) cc_final: 0.6386 (mt-10) REVERT: d 148 THR cc_start: 0.7467 (p) cc_final: 0.6929 (p) REVERT: d 154 TYR cc_start: 0.8517 (p90) cc_final: 0.8049 (p90) REVERT: d 157 TRP cc_start: 0.8398 (m100) cc_final: 0.8145 (m100) REVERT: d 176 ASN cc_start: 0.7454 (m-40) cc_final: 0.7062 (m110) REVERT: e 14 PHE cc_start: 0.7051 (m-80) cc_final: 0.6586 (m-10) REVERT: e 15 GLN cc_start: 0.8025 (mm110) cc_final: 0.7724 (mm-40) REVERT: e 18 TYR cc_start: 0.8965 (m-10) cc_final: 0.8372 (m-10) REVERT: e 86 THR cc_start: 0.8217 (m) cc_final: 0.7884 (m) REVERT: e 113 LEU cc_start: 0.8354 (mt) cc_final: 0.8097 (mp) REVERT: e 134 LEU cc_start: 0.8261 (mt) cc_final: 0.7962 (mt) REVERT: e 140 ASP cc_start: 0.8436 (p0) cc_final: 0.8100 (p0) REVERT: e 159 TYR cc_start: 0.8222 (m-80) cc_final: 0.7930 (m-10) REVERT: e 184 THR cc_start: 0.7655 (p) cc_final: 0.7240 (t) REVERT: e 199 VAL cc_start: 0.8220 (m) cc_final: 0.7820 (m) REVERT: e 204 LEU cc_start: 0.8388 (tp) cc_final: 0.8156 (tp) REVERT: e 208 ASN cc_start: 0.7748 (p0) cc_final: 0.7494 (p0) REVERT: e 218 ASP cc_start: 0.8006 (m-30) cc_final: 0.6630 (m-30) REVERT: f 12 PHE cc_start: 0.7219 (t80) cc_final: 0.6887 (t80) REVERT: f 40 ASN cc_start: 0.8130 (m110) cc_final: 0.7648 (m-40) REVERT: f 87 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8834 (tt) REVERT: f 88 ARG cc_start: 0.8466 (mtt180) cc_final: 0.7876 (mtm110) REVERT: f 96 LEU cc_start: 0.9005 (mt) cc_final: 0.8542 (mt) REVERT: f 110 LEU cc_start: 0.8554 (mt) cc_final: 0.8256 (mt) REVERT: f 118 ASN cc_start: 0.7438 (t0) cc_final: 0.7188 (t0) REVERT: f 152 VAL cc_start: 0.8443 (m) cc_final: 0.8138 (m) REVERT: f 154 GLU cc_start: 0.6682 (tt0) cc_final: 0.6253 (tt0) REVERT: f 160 ILE cc_start: 0.8229 (pt) cc_final: 0.8006 (pt) REVERT: f 199 SER cc_start: 0.6773 (m) cc_final: 0.6204 (t) REVERT: f 225 ASP cc_start: 0.6741 (m-30) cc_final: 0.6404 (m-30) REVERT: g 28 GLU cc_start: 0.7838 (mm-30) cc_final: 0.6910 (mm-30) REVERT: g 56 VAL cc_start: 0.8954 (t) cc_final: 0.8373 (t) REVERT: g 64 GLN cc_start: 0.7639 (mt0) cc_final: 0.6909 (mt0) REVERT: g 65 VAL cc_start: 0.9224 (p) cc_final: 0.8937 (m) REVERT: g 74 TYR cc_start: 0.7667 (p90) cc_final: 0.7087 (p90) REVERT: g 85 VAL cc_start: 0.8832 (t) cc_final: 0.8458 (t) REVERT: g 86 ASN cc_start: 0.8120 (t0) cc_final: 0.7691 (t0) REVERT: g 87 ARG cc_start: 0.8791 (tpt170) cc_final: 0.8259 (tpp80) REVERT: g 89 ARG cc_start: 0.8234 (mtt180) cc_final: 0.7302 (mtt180) REVERT: g 90 GLU cc_start: 0.6055 (mt-10) cc_final: 0.5440 (mt-10) REVERT: g 94 SER cc_start: 0.9302 (p) cc_final: 0.8452 (t) REVERT: g 111 ARG cc_start: 0.7627 (mmt90) cc_final: 0.6779 (mmm-85) REVERT: g 146 MET cc_start: 0.6025 (ttp) cc_final: 0.5822 (ttp) REVERT: g 224 HIS cc_start: 0.6913 (t-90) cc_final: 0.6503 (t-90) REVERT: g 243 ILE cc_start: 0.8094 (pt) cc_final: 0.7500 (tp) REVERT: h 26 ILE cc_start: 0.8886 (mt) cc_final: 0.8667 (mt) REVERT: h 31 THR cc_start: 0.8150 (m) cc_final: 0.7882 (m) REVERT: h 45 ARG cc_start: 0.8933 (mtm110) cc_final: 0.8681 (mtm-85) REVERT: h 52 THR cc_start: 0.9336 (p) cc_final: 0.8976 (p) REVERT: h 53 GLN cc_start: 0.8947 (mt0) cc_final: 0.8558 (mt0) REVERT: h 57 ASP cc_start: 0.7695 (m-30) cc_final: 0.7235 (m-30) REVERT: h 91 ASP cc_start: 0.8512 (m-30) cc_final: 0.8235 (m-30) REVERT: h 93 LEU cc_start: 0.8286 (mt) cc_final: 0.7471 (mt) REVERT: h 99 VAL cc_start: 0.8827 (t) cc_final: 0.8579 (t) REVERT: h 111 TYR cc_start: 0.8528 (m-80) cc_final: 0.7520 (m-10) REVERT: h 155 ILE cc_start: 0.8729 (mt) cc_final: 0.8403 (mt) REVERT: h 159 LEU cc_start: 0.8767 (mt) cc_final: 0.8086 (mt) REVERT: h 161 GLN cc_start: 0.8220 (mm-40) cc_final: 0.7951 (mm-40) REVERT: h 193 TYR cc_start: 0.7298 (p90) cc_final: 0.6563 (p90) REVERT: i 42 TRP cc_start: 0.8326 (m-10) cc_final: 0.7899 (m100) REVERT: i 51 ASP cc_start: 0.8740 (m-30) cc_final: 0.8515 (m-30) REVERT: i 65 LEU cc_start: 0.9004 (tp) cc_final: 0.8628 (tp) REVERT: i 68 LEU cc_start: 0.8714 (mp) cc_final: 0.8315 (mp) REVERT: i 97 TYR cc_start: 0.8346 (m-80) cc_final: 0.8063 (m-10) REVERT: i 114 HIS cc_start: 0.7274 (m-70) cc_final: 0.6912 (m170) REVERT: i 119 THR cc_start: 0.8779 (p) cc_final: 0.8212 (p) REVERT: i 124 TYR cc_start: 0.8298 (p90) cc_final: 0.7766 (p90) REVERT: i 139 GLU cc_start: 0.8250 (mm-30) cc_final: 0.7456 (mm-30) REVERT: i 157 ASP cc_start: 0.7258 (m-30) cc_final: 0.6693 (m-30) REVERT: j 25 ASP cc_start: 0.9153 (p0) cc_final: 0.8817 (p0) REVERT: j 32 SER cc_start: 0.8687 (t) cc_final: 0.8476 (p) REVERT: j 39 PHE cc_start: 0.8341 (t80) cc_final: 0.7091 (t80) REVERT: j 48 VAL cc_start: 0.8366 (t) cc_final: 0.7575 (t) REVERT: j 57 THR cc_start: 0.8845 (t) cc_final: 0.8636 (m) REVERT: j 62 LEU cc_start: 0.8655 (tp) cc_final: 0.8369 (tp) REVERT: j 63 ASN cc_start: 0.9068 (t0) cc_final: 0.8816 (t0) REVERT: j 64 GLU cc_start: 0.7279 (mt-10) cc_final: 0.7023 (mt-10) REVERT: j 66 PHE cc_start: 0.8270 (m-80) cc_final: 0.7919 (m-80) REVERT: j 75 LEU cc_start: 0.8508 (mt) cc_final: 0.7455 (mt) REVERT: j 79 ARG cc_start: 0.7531 (ptm160) cc_final: 0.7155 (ptm160) REVERT: j 83 PRO cc_start: 0.9169 (Cg_exo) cc_final: 0.8799 (Cg_endo) REVERT: j 124 ASP cc_start: 0.8867 (p0) cc_final: 0.8032 (p0) REVERT: j 144 GLN cc_start: 0.7431 (mt0) cc_final: 0.6891 (mt0) REVERT: j 157 LEU cc_start: 0.8395 (mt) cc_final: 0.8096 (mt) REVERT: k 4 ILE cc_start: 0.9492 (tt) cc_final: 0.9198 (tt) REVERT: k 5 LEU cc_start: 0.8698 (mt) cc_final: 0.8456 (mt) REVERT: k 18 SER cc_start: 0.9324 (t) cc_final: 0.8950 (m) REVERT: k 28 LEU cc_start: 0.8706 (mt) cc_final: 0.8220 (mt) REVERT: k 42 THR cc_start: 0.8155 (m) cc_final: 0.7925 (p) REVERT: k 43 LEU cc_start: 0.8014 (tp) cc_final: 0.7795 (tp) REVERT: k 44 MET cc_start: 0.7464 (ttt) cc_final: 0.7068 (ttp) REVERT: k 46 PHE cc_start: 0.8354 (p90) cc_final: 0.8082 (p90) REVERT: k 54 VAL cc_start: 0.8739 (t) cc_final: 0.8454 (p) REVERT: k 60 ILE cc_start: 0.9399 (mm) cc_final: 0.9145 (mm) REVERT: k 61 GLN cc_start: 0.8430 (tt0) cc_final: 0.8127 (tt0) REVERT: k 64 ILE cc_start: 0.9269 (mm) cc_final: 0.8907 (mm) REVERT: k 77 PRO cc_start: 0.9117 (Cg_exo) cc_final: 0.8858 (Cg_endo) REVERT: k 82 SER cc_start: 0.8993 (m) cc_final: 0.8748 (p) REVERT: k 103 LEU cc_start: 0.8537 (mt) cc_final: 0.8198 (mt) REVERT: k 116 LEU cc_start: 0.8667 (tp) cc_final: 0.8359 (tp) REVERT: k 126 VAL cc_start: 0.8564 (OUTLIER) cc_final: 0.8302 (m) REVERT: k 155 GLU cc_start: 0.7393 (mm-30) cc_final: 0.7064 (mm-30) REVERT: l 8 PHE cc_start: 0.8378 (p90) cc_final: 0.7764 (p90) REVERT: l 28 SER cc_start: 0.8488 (t) cc_final: 0.8045 (m) REVERT: l 30 THR cc_start: 0.8414 (OUTLIER) cc_final: 0.7726 (m) REVERT: l 33 LYS cc_start: 0.8488 (mttp) cc_final: 0.8111 (mtpt) REVERT: l 64 ARG cc_start: 0.8083 (tpt90) cc_final: 0.7473 (tpp-160) REVERT: l 81 LYS cc_start: 0.8564 (tptp) cc_final: 0.8041 (tppp) REVERT: l 102 CYS cc_start: 0.8080 (m) cc_final: 0.7779 (m) REVERT: l 131 SER cc_start: 0.9339 (m) cc_final: 0.8772 (t) REVERT: l 134 THR cc_start: 0.9200 (p) cc_final: 0.8970 (t) REVERT: l 137 TYR cc_start: 0.8408 (m-80) cc_final: 0.7952 (m-80) REVERT: l 150 VAL cc_start: 0.9220 (t) cc_final: 0.9010 (p) REVERT: l 158 LYS cc_start: 0.8919 (mttt) cc_final: 0.8677 (mttm) REVERT: l 161 ILE cc_start: 0.8753 (mm) cc_final: 0.8547 (mm) REVERT: l 181 THR cc_start: 0.8565 (p) cc_final: 0.8114 (p) REVERT: l 196 LEU cc_start: 0.8028 (tp) cc_final: 0.7642 (tp) REVERT: m 18 GLU cc_start: 0.6144 (mm-30) cc_final: 0.4716 (mm-30) REVERT: m 35 ILE cc_start: 0.9068 (mt) cc_final: 0.8735 (mt) REVERT: m 60 ASP cc_start: 0.8631 (m-30) cc_final: 0.8211 (m-30) REVERT: m 75 TYR cc_start: 0.8439 (t80) cc_final: 0.7526 (t80) REVERT: m 96 LEU cc_start: 0.8863 (mt) cc_final: 0.8655 (mt) REVERT: m 97 LEU cc_start: 0.9018 (mt) cc_final: 0.8815 (mt) REVERT: m 98 TYR cc_start: 0.8484 (t80) cc_final: 0.8124 (t80) REVERT: m 102 PHE cc_start: 0.7864 (m-80) cc_final: 0.7529 (m-10) REVERT: m 131 TYR cc_start: 0.8110 (p90) cc_final: 0.7808 (p90) REVERT: m 136 CYS cc_start: 0.7745 (t) cc_final: 0.7528 (t) REVERT: m 146 ILE cc_start: 0.8247 (mt) cc_final: 0.7983 (mt) REVERT: m 149 PHE cc_start: 0.7173 (t80) cc_final: 0.6900 (t80) REVERT: m 152 ASN cc_start: 0.7169 (t0) cc_final: 0.6783 (t0) REVERT: m 156 PHE cc_start: 0.6913 (m-80) cc_final: 0.6125 (m-80) REVERT: n 7 THR cc_start: 0.8609 (p) cc_final: 0.7962 (t) REVERT: n 45 VAL cc_start: 0.8277 (t) cc_final: 0.8066 (p) REVERT: n 51 VAL cc_start: 0.8572 (t) cc_final: 0.8331 (t) REVERT: n 82 ASP cc_start: 0.7473 (p0) cc_final: 0.7065 (p0) REVERT: n 84 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7285 (pp20) REVERT: n 92 ILE cc_start: 0.8992 (mt) cc_final: 0.8722 (mt) REVERT: n 115 ILE cc_start: 0.8737 (mt) cc_final: 0.8431 (mt) REVERT: n 125 GLN cc_start: 0.7928 (mp10) cc_final: 0.6791 (mp10) REVERT: n 126 PHE cc_start: 0.7966 (t80) cc_final: 0.7351 (t80) REVERT: n 139 SER cc_start: 0.9201 (t) cc_final: 0.8887 (p) REVERT: n 140 PRO cc_start: 0.9293 (Cg_exo) cc_final: 0.9080 (Cg_endo) REVERT: n 142 LEU cc_start: 0.8842 (mt) cc_final: 0.8637 (mt) REVERT: n 144 THR cc_start: 0.8057 (p) cc_final: 0.7509 (p) REVERT: n 152 ASN cc_start: 0.8510 (t0) cc_final: 0.8153 (t0) REVERT: n 154 LEU cc_start: 0.7943 (OUTLIER) cc_final: 0.7625 (tp) REVERT: n 163 SER cc_start: 0.9157 (p) cc_final: 0.8764 (t) REVERT: n 195 PHE cc_start: 0.8477 (p90) cc_final: 0.8146 (p90) REVERT: n 214 VAL cc_start: 0.8488 (t) cc_final: 0.8162 (p) REVERT: n 220 ASP cc_start: 0.6302 (p0) cc_final: 0.6005 (p0) REVERT: A 32 ASN cc_start: 0.7579 (m-40) cc_final: 0.6835 (m-40) REVERT: A 45 ILE cc_start: 0.6854 (pt) cc_final: 0.6649 (pt) REVERT: A 67 SER cc_start: 0.8035 (p) cc_final: 0.7807 (p) REVERT: A 101 TYR cc_start: 0.8353 (p90) cc_final: 0.8108 (p90) REVERT: A 116 SER cc_start: 0.9082 (m) cc_final: 0.8787 (p) REVERT: A 147 LYS cc_start: 0.6819 (tttt) cc_final: 0.6580 (tttt) REVERT: A 225 PHE cc_start: 0.8050 (p90) cc_final: 0.7793 (p90) REVERT: A 235 ARG cc_start: 0.8374 (mmp80) cc_final: 0.8108 (mmm160) REVERT: B 3 ASP cc_start: 0.7019 (t70) cc_final: 0.6721 (t70) REVERT: B 8 SER cc_start: 0.7513 (t) cc_final: 0.7202 (m) REVERT: B 15 SER cc_start: 0.8870 (p) cc_final: 0.8274 (p) REVERT: B 40 THR cc_start: 0.8482 (p) cc_final: 0.8090 (t) REVERT: B 41 ASN cc_start: 0.8407 (p0) cc_final: 0.7048 (p0) REVERT: B 65 SER cc_start: 0.8810 (m) cc_final: 0.8143 (t) REVERT: B 130 PHE cc_start: 0.7672 (m-80) cc_final: 0.7238 (m-80) REVERT: B 168 SER cc_start: 0.6539 (p) cc_final: 0.4945 (m) REVERT: B 187 ASP cc_start: 0.5155 (m-30) cc_final: 0.4877 (m-30) REVERT: B 208 THR cc_start: 0.7060 (p) cc_final: 0.6682 (t) REVERT: B 224 TYR cc_start: 0.7285 (p90) cc_final: 0.6551 (p90) REVERT: B 235 PHE cc_start: 0.8351 (t80) cc_final: 0.8086 (t80) REVERT: B 238 LEU cc_start: 0.8346 (mt) cc_final: 0.8037 (mt) REVERT: C 23 TYR cc_start: 0.8336 (m-10) cc_final: 0.7746 (m-10) REVERT: C 35 ILE cc_start: 0.7661 (mt) cc_final: 0.7407 (mt) REVERT: C 40 SER cc_start: 0.8837 (p) cc_final: 0.8515 (p) REVERT: C 97 TYR cc_start: 0.8054 (t80) cc_final: 0.7648 (t80) REVERT: C 98 LEU cc_start: 0.8531 (tp) cc_final: 0.8088 (tp) REVERT: C 119 GLN cc_start: 0.8273 (tm-30) cc_final: 0.7828 (tm-30) REVERT: C 139 TYR cc_start: 0.7006 (t80) cc_final: 0.6775 (t80) REVERT: C 191 LEU cc_start: 0.7843 (tp) cc_final: 0.7169 (tt) REVERT: C 193 LEU cc_start: 0.7812 (mt) cc_final: 0.7575 (tt) REVERT: C 196 LEU cc_start: 0.7892 (mt) cc_final: 0.7625 (mt) REVERT: D 18 VAL cc_start: 0.8474 (t) cc_final: 0.8178 (p) REVERT: D 57 ILE cc_start: 0.8493 (pt) cc_final: 0.8246 (pt) REVERT: D 64 LYS cc_start: 0.8152 (tttt) cc_final: 0.7717 (tttt) REVERT: D 67 SER cc_start: 0.8265 (p) cc_final: 0.7917 (t) REVERT: D 80 SER cc_start: 0.9025 (p) cc_final: 0.8758 (p) REVERT: D 90 GLU cc_start: 0.7255 (tp30) cc_final: 0.6687 (tp30) REVERT: D 124 VAL cc_start: 0.8695 (p) cc_final: 0.8386 (p) REVERT: D 213 VAL cc_start: 0.7209 (t) cc_final: 0.6864 (t) REVERT: D 217 SER cc_start: 0.6508 (m) cc_final: 0.5782 (t) REVERT: D 225 GLU cc_start: 0.7413 (OUTLIER) cc_final: 0.6663 (tm-30) REVERT: E 55 SER cc_start: 0.9074 (p) cc_final: 0.8611 (p) REVERT: E 68 CYS cc_start: 0.7021 (t) cc_final: 0.6273 (p) REVERT: E 82 GLU cc_start: 0.5966 (mt-10) cc_final: 0.5440 (mt-10) REVERT: E 129 PRO cc_start: 0.8620 (OUTLIER) cc_final: 0.8327 (Cg_exo) REVERT: E 159 TYR cc_start: 0.7237 (m-80) cc_final: 0.6025 (m-80) REVERT: E 174 GLU cc_start: 0.5927 (mt-10) cc_final: 0.5311 (mt-10) REVERT: E 220 PHE cc_start: 0.8175 (t80) cc_final: 0.7157 (t80) REVERT: E 231 LEU cc_start: 0.8062 (mt) cc_final: 0.7570 (mp) REVERT: F 18 LEU cc_start: 0.5956 (tp) cc_final: 0.5617 (tp) REVERT: F 37 LEU cc_start: 0.8701 (pt) cc_final: 0.8461 (pt) REVERT: F 96 LEU cc_start: 0.9342 (tp) cc_final: 0.9112 (tt) REVERT: F 97 VAL cc_start: 0.9416 (t) cc_final: 0.9177 (t) REVERT: F 99 ASN cc_start: 0.7823 (t0) cc_final: 0.7470 (t0) REVERT: F 169 THR cc_start: 0.6317 (m) cc_final: 0.6036 (m) REVERT: F 172 GLU cc_start: 0.6705 (mt-10) cc_final: 0.6154 (mt-10) REVERT: F 178 PHE cc_start: 0.7715 (p90) cc_final: 0.7420 (p90) REVERT: F 218 ASP cc_start: 0.7229 (m-30) cc_final: 0.6875 (m-30) REVERT: F 219 THR cc_start: 0.7825 (p) cc_final: 0.7501 (m) REVERT: F 229 VAL cc_start: 0.4836 (m) cc_final: 0.3347 (p) REVERT: G 10 VAL cc_start: 0.9110 (t) cc_final: 0.8786 (m) REVERT: G 34 ILE cc_start: 0.8213 (pt) cc_final: 0.7846 (pt) REVERT: G 44 PHE cc_start: 0.7715 (m-80) cc_final: 0.7395 (m-10) REVERT: G 46 VAL cc_start: 0.7902 (p) cc_final: 0.7652 (p) REVERT: G 54 LEU cc_start: 0.7779 (mt) cc_final: 0.7192 (mt) REVERT: G 99 TYR cc_start: 0.8493 (m-80) cc_final: 0.7908 (m-80) REVERT: G 156 TYR cc_start: 0.7271 (m-80) cc_final: 0.6784 (m-80) REVERT: G 175 LEU cc_start: 0.8461 (mt) cc_final: 0.8083 (mt) REVERT: G 197 TYR cc_start: 0.6273 (m-80) cc_final: 0.5715 (m-80) REVERT: G 227 VAL cc_start: 0.7264 (t) cc_final: 0.6464 (t) REVERT: 1 18 SER cc_start: 0.8034 (p) cc_final: 0.7707 (t) REVERT: 1 52 THR cc_start: 0.9256 (p) cc_final: 0.9010 (t) REVERT: 1 53 GLN cc_start: 0.8726 (mt0) cc_final: 0.8233 (mt0) REVERT: 1 80 SER cc_start: 0.8277 (p) cc_final: 0.7385 (t) REVERT: 1 93 LEU cc_start: 0.7999 (mt) cc_final: 0.7396 (mt) REVERT: 1 121 LYS cc_start: 0.7689 (ttmm) cc_final: 0.7139 (ttpp) REVERT: 1 159 LEU cc_start: 0.8837 (mt) cc_final: 0.8613 (mt) REVERT: 2 13 VAL cc_start: 0.9148 (t) cc_final: 0.8938 (t) REVERT: 2 42 TRP cc_start: 0.7408 (m100) cc_final: 0.7145 (m-10) REVERT: 2 52 THR cc_start: 0.8454 (p) cc_final: 0.8241 (p) REVERT: 2 68 LEU cc_start: 0.8583 (mt) cc_final: 0.8151 (mt) REVERT: 2 85 GLN cc_start: 0.8351 (mt0) cc_final: 0.7667 (mt0) REVERT: 2 87 LEU cc_start: 0.8967 (mt) cc_final: 0.8679 (mt) REVERT: 2 90 TYR cc_start: 0.7774 (m-80) cc_final: 0.7531 (m-80) REVERT: 2 108 SER cc_start: 0.7896 (t) cc_final: 0.7536 (m) REVERT: 2 110 LEU cc_start: 0.8641 (tp) cc_final: 0.8390 (tp) REVERT: 2 135 MET cc_start: 0.8032 (tpp) cc_final: 0.7341 (tpt) REVERT: 2 139 GLU cc_start: 0.7172 (mm-30) cc_final: 0.6739 (mm-30) REVERT: 2 159 ILE cc_start: 0.9148 (mm) cc_final: 0.8718 (mm) REVERT: 2 169 SER cc_start: 0.9513 (m) cc_final: 0.8554 (p) REVERT: 2 189 ASN cc_start: 0.8541 (m-40) cc_final: 0.8215 (m110) REVERT: 2 190 TYR cc_start: 0.7524 (t80) cc_final: 0.7304 (t80) REVERT: 3 28 LEU cc_start: 0.8646 (tp) cc_final: 0.7305 (tp) REVERT: 3 39 PHE cc_start: 0.9063 (t80) cc_final: 0.8370 (t80) REVERT: 3 48 VAL cc_start: 0.8410 (t) cc_final: 0.8201 (t) REVERT: 3 53 THR cc_start: 0.9320 (p) cc_final: 0.9075 (t) REVERT: 3 59 VAL cc_start: 0.9266 (t) cc_final: 0.8605 (t) REVERT: 3 63 ASN cc_start: 0.8707 (t0) cc_final: 0.8347 (t0) REVERT: 3 66 PHE cc_start: 0.8156 (m-80) cc_final: 0.7682 (m-10) REVERT: 3 71 ASN cc_start: 0.7687 (m-40) cc_final: 0.7388 (m-40) REVERT: 3 89 LEU cc_start: 0.7909 (tp) cc_final: 0.7665 (tp) REVERT: 3 90 VAL cc_start: 0.9091 (t) cc_final: 0.8589 (t) REVERT: 3 93 SER cc_start: 0.8246 (p) cc_final: 0.7749 (t) REVERT: 3 123 PHE cc_start: 0.8245 (m-80) cc_final: 0.7917 (m-80) REVERT: 3 126 ILE cc_start: 0.9021 (pt) cc_final: 0.8792 (pt) REVERT: 3 152 LEU cc_start: 0.8573 (mt) cc_final: 0.8274 (mt) REVERT: 3 153 TYR cc_start: 0.8639 (t80) cc_final: 0.6917 (t80) REVERT: 3 166 ILE cc_start: 0.8645 (tt) cc_final: 0.8356 (tt) REVERT: 3 168 GLN cc_start: 0.8626 (mm-40) cc_final: 0.8276 (mm-40) REVERT: 3 172 ASN cc_start: 0.7873 (m-40) cc_final: 0.7496 (m-40) REVERT: 3 180 SER cc_start: 0.7990 (m) cc_final: 0.7613 (m) REVERT: 3 197 ARG cc_start: 0.7438 (mtt180) cc_final: 0.7162 (mtt180) REVERT: 3 203 GLN cc_start: 0.8673 (tp-100) cc_final: 0.8406 (tp40) REVERT: 4 11 ASP cc_start: 0.7109 (p0) cc_final: 0.6173 (p0) REVERT: 4 12 SER cc_start: 0.8552 (t) cc_final: 0.8131 (m) REVERT: 4 54 VAL cc_start: 0.8565 (t) cc_final: 0.8077 (t) REVERT: 4 60 ILE cc_start: 0.8956 (mm) cc_final: 0.8672 (mm) REVERT: 4 64 ILE cc_start: 0.8877 (mm) cc_final: 0.8587 (mm) REVERT: 4 77 PRO cc_start: 0.9060 (Cg_exo) cc_final: 0.8761 (Cg_endo) REVERT: 4 78 GLN cc_start: 0.8046 (tm-30) cc_final: 0.7767 (tm-30) REVERT: 4 82 SER cc_start: 0.9186 (m) cc_final: 0.8386 (t) REVERT: 4 84 VAL cc_start: 0.9104 (t) cc_final: 0.8817 (p) REVERT: 4 117 TYR cc_start: 0.6413 (m-80) cc_final: 0.5735 (m-10) REVERT: 4 119 ILE cc_start: 0.8777 (mt) cc_final: 0.8451 (mt) REVERT: 4 142 SER cc_start: 0.9033 (p) cc_final: 0.8691 (p) REVERT: 4 166 GLN cc_start: 0.7687 (OUTLIER) cc_final: 0.7458 (mm110) REVERT: 5 4 LEU cc_start: 0.9129 (pp) cc_final: 0.8744 (pp) REVERT: 5 16 VAL cc_start: 0.9163 (m) cc_final: 0.8860 (p) REVERT: 5 28 SER cc_start: 0.8862 (t) cc_final: 0.8388 (t) REVERT: 5 44 THR cc_start: 0.8333 (p) cc_final: 0.7350 (p) REVERT: 5 51 ASP cc_start: 0.8285 (m-30) cc_final: 0.7959 (m-30) REVERT: 5 52 CYS cc_start: 0.8467 (t) cc_final: 0.8157 (t) REVERT: 5 63 CYS cc_start: 0.6102 (t) cc_final: 0.5712 (t) REVERT: 5 80 SER cc_start: 0.8574 (p) cc_final: 0.7510 (p) REVERT: 5 81 LYS cc_start: 0.7944 (tttt) cc_final: 0.7614 (tppp) REVERT: 5 148 LEU cc_start: 0.8938 (tp) cc_final: 0.7840 (tp) REVERT: 5 159 ARG cc_start: 0.8310 (tpt90) cc_final: 0.7954 (mmm160) REVERT: 5 197 PHE cc_start: 0.7009 (t80) cc_final: 0.6269 (t80) REVERT: 5 199 LYS cc_start: 0.7127 (mttt) cc_final: 0.6614 (mttm) REVERT: 6 19 ASP cc_start: 0.7195 (p0) cc_final: 0.6813 (p0) REVERT: 6 45 ASP cc_start: 0.7937 (t0) cc_final: 0.7718 (t70) REVERT: 6 46 CYS cc_start: 0.9005 (m) cc_final: 0.8224 (t) REVERT: 6 53 SER cc_start: 0.8219 (t) cc_final: 0.7769 (m) REVERT: 6 57 PHE cc_start: 0.8421 (t80) cc_final: 0.8170 (t80) REVERT: 6 71 SER cc_start: 0.9242 (p) cc_final: 0.8887 (t) REVERT: 6 80 ASN cc_start: 0.7499 (m-40) cc_final: 0.6665 (t0) REVERT: 6 83 LYS cc_start: 0.7900 (tttm) cc_final: 0.7332 (ttpt) REVERT: 6 93 ILE cc_start: 0.8922 (mt) cc_final: 0.8580 (mt) REVERT: 6 95 HIS cc_start: 0.8045 (m90) cc_final: 0.7728 (m-70) REVERT: 6 96 LEU cc_start: 0.9121 (mt) cc_final: 0.8889 (mm) REVERT: 6 97 LEU cc_start: 0.8824 (mt) cc_final: 0.8563 (mt) REVERT: 6 107 VAL cc_start: 0.9405 (m) cc_final: 0.9146 (m) REVERT: 6 115 ASP cc_start: 0.8100 (p0) cc_final: 0.7475 (p0) REVERT: 6 146 ILE cc_start: 0.8642 (mt) cc_final: 0.8184 (mt) REVERT: 6 151 ASP cc_start: 0.6196 (m-30) cc_final: 0.5824 (m-30) REVERT: 6 152 ASN cc_start: 0.7788 (t0) cc_final: 0.7469 (t0) REVERT: 6 168 VAL cc_start: 0.8345 (t) cc_final: 0.8129 (t) REVERT: 6 179 GLU cc_start: 0.6412 (tp30) cc_final: 0.5791 (tp30) REVERT: 6 184 VAL cc_start: 0.8362 (t) cc_final: 0.7913 (t) REVERT: 6 187 SER cc_start: 0.8922 (p) cc_final: 0.8561 (t) REVERT: 6 192 THR cc_start: 0.9150 (p) cc_final: 0.8844 (t) REVERT: 6 204 ILE cc_start: 0.8461 (mt) cc_final: 0.7991 (mt) REVERT: 6 205 LEU cc_start: 0.8661 (mp) cc_final: 0.8266 (mp) REVERT: 6 210 ASP cc_start: 0.7792 (m-30) cc_final: 0.7285 (m-30) REVERT: 7 13 SER cc_start: 0.8843 (t) cc_final: 0.8429 (t) REVERT: 7 15 LYS cc_start: 0.8461 (mttt) cc_final: 0.7743 (mttm) REVERT: 7 17 ASP cc_start: 0.7395 (p0) cc_final: 0.7031 (p0) REVERT: 7 27 LEU cc_start: 0.9037 (tp) cc_final: 0.8788 (tp) REVERT: 7 61 GLN cc_start: 0.8088 (mt0) cc_final: 0.7858 (tt0) REVERT: 7 64 GLU cc_start: 0.6897 (tt0) cc_final: 0.6696 (tt0) REVERT: 7 66 LEU cc_start: 0.8257 (mt) cc_final: 0.7888 (mp) REVERT: 7 73 GLU cc_start: 0.6947 (tt0) cc_final: 0.6590 (tt0) REVERT: 7 89 PRO cc_start: 0.8200 (Cg_exo) cc_final: 0.7958 (Cg_endo) REVERT: 7 102 GLN cc_start: 0.7190 (mm-40) cc_final: 0.6945 (mm-40) REVERT: 7 105 SER cc_start: 0.9171 (m) cc_final: 0.8880 (t) REVERT: 7 127 LEU cc_start: 0.8274 (tp) cc_final: 0.7983 (tp) REVERT: 7 195 PHE cc_start: 0.8178 (p90) cc_final: 0.7712 (p90) REVERT: 7 212 LEU cc_start: 0.8362 (mt) cc_final: 0.7809 (mp) REVERT: H 166 THR cc_start: 0.8219 (p) cc_final: 0.7927 (p) REVERT: H 197 MET cc_start: 0.4715 (mmm) cc_final: 0.4149 (mmm) REVERT: H 209 SER cc_start: 0.7803 (m) cc_final: 0.7601 (m) REVERT: H 216 ASP cc_start: 0.7527 (p0) cc_final: 0.7092 (p0) REVERT: H 220 LYS cc_start: 0.7408 (mmtt) cc_final: 0.6616 (mptt) REVERT: H 392 HIS cc_start: 0.5274 (OUTLIER) cc_final: 0.4789 (m170) REVERT: H 410 LEU cc_start: 0.7887 (mt) cc_final: 0.6865 (mt) REVERT: I 115 ASP cc_start: 0.6360 (p0) cc_final: 0.4981 (t0) REVERT: I 302 ILE cc_start: 0.8297 (mt) cc_final: 0.8035 (mt) REVERT: I 303 GLN cc_start: 0.8151 (tt0) cc_final: 0.7593 (tm-30) REVERT: I 325 ILE cc_start: 0.6372 (mm) cc_final: 0.5741 (mm) REVERT: I 358 LYS cc_start: 0.6871 (mtpm) cc_final: 0.5945 (ttmm) REVERT: I 381 VAL cc_start: 0.7548 (t) cc_final: 0.7259 (t) REVERT: K 75 LEU cc_start: 0.8847 (mt) cc_final: 0.8526 (tp) REVERT: K 127 ASP cc_start: 0.5123 (m-30) cc_final: 0.4522 (t70) REVERT: K 165 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7138 (pm20) REVERT: K 203 ILE cc_start: 0.5128 (tt) cc_final: 0.4818 (mm) REVERT: K 264 ASN cc_start: 0.7035 (OUTLIER) cc_final: 0.6210 (p0) REVERT: K 371 LEU cc_start: 0.7378 (mt) cc_final: 0.6401 (mt) REVERT: K 389 GLU cc_start: 0.5683 (mm-30) cc_final: 0.5138 (tp30) REVERT: K 425 ASP cc_start: 0.7272 (OUTLIER) cc_final: 0.6793 (p0) REVERT: L 127 TYR cc_start: 0.6142 (m-80) cc_final: 0.5924 (m-80) REVERT: L 159 LEU cc_start: 0.8136 (mt) cc_final: 0.7739 (mt) REVERT: L 276 CYS cc_start: 0.5601 (t) cc_final: 0.5189 (t) REVERT: L 392 ARG cc_start: 0.3501 (tpt170) cc_final: 0.3066 (tpt170) REVERT: M 75 LEU cc_start: 0.8244 (pp) cc_final: 0.7740 (pp) REVERT: M 280 ILE cc_start: 0.6335 (mt) cc_final: 0.6069 (mt) REVERT: M 286 ILE cc_start: 0.8357 (pt) cc_final: 0.7823 (pt) REVERT: M 338 LEU cc_start: 0.7738 (tt) cc_final: 0.7107 (tt) REVERT: M 346 LYS cc_start: 0.7076 (mtmt) cc_final: 0.5987 (mtmt) REVERT: M 349 PHE cc_start: 0.6234 (m-80) cc_final: 0.5184 (m-80) REVERT: M 432 PHE cc_start: 0.7416 (p90) cc_final: 0.7145 (p90) REVERT: J 34 ILE cc_start: 0.7341 (mt) cc_final: 0.7107 (mm) REVERT: J 47 GLN cc_start: 0.6276 (mt0) cc_final: 0.6055 (mt0) REVERT: J 272 MET cc_start: 0.5475 (mtp) cc_final: 0.5125 (mtp) REVERT: J 306 ARG cc_start: 0.4135 (OUTLIER) cc_final: 0.2714 (tmm-80) outliers start: 143 outliers final: 40 residues processed: 5065 average time/residue: 0.6837 time to fit residues: 5718.5441 Evaluate side-chains 3730 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 3676 time to evaluate : 5.972 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 722 optimal weight: 6.9990 chunk 648 optimal weight: 0.8980 chunk 360 optimal weight: 3.9990 chunk 221 optimal weight: 0.9980 chunk 437 optimal weight: 0.9980 chunk 346 optimal weight: 4.9990 chunk 670 optimal weight: 4.9990 chunk 259 optimal weight: 1.9990 chunk 407 optimal weight: 7.9990 chunk 499 optimal weight: 6.9990 chunk 777 optimal weight: 0.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 172 ASN b 30 GLN b 244 ASN c 102 ASN c 151 ASN ** c 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN f 4 ASN f 20 GLN ** f 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 151 ASN g 29 ASN g 64 GLN ** g 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 117 GLN g 191 GLN g 244 ASN h 145 ASN i 30 ASN i 66 HIS i 114 HIS i 144 GLN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 200 GLN j 31 GLN j 156 ASN k 37 GLN k 101 ASN ** k 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 146 HIS l 66 HIS l 166 HIS l 176 ASN m 95 HIS m 197 GLN n 26 ASN n 78 ASN n 102 GLN ** n 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 18 GLN A 30 ASN ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 75 ASN A 175 ASN C 20 GLN ** C 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 160 GLN ** D 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 106 GLN F 30 GLN F 92 ASN ** F 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 147 GLN G 29 ASN G 143 HIS 1 38 HIS 1 69 GLN 2 85 GLN 3 168 GLN ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 65 GLN 4 101 ASN ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 208 ASN ** 6 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 36 ASN ** 6 80 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 37 ASN 7 74 ASN 7 78 ASN 7 179 ASN 7 211 ASN ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 339 GLN I 238 ASN ** I 274 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 295 ASN ** I 431 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS K 83 GLN K 244 HIS L 67 HIS L 93 ASN L 317 ASN ** M 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 143 ASN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6953 moved from start: 0.4782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 69044 Z= 0.243 Angle : 0.768 17.080 93318 Z= 0.408 Chirality : 0.048 0.260 10539 Planarity : 0.006 0.091 12050 Dihedral : 7.523 88.907 9635 Min Nonbonded Distance : 1.987 Molprobity Statistics. All-atom Clashscore : 12.12 Ramachandran Plot: Outliers : 0.31 % Allowed : 3.79 % Favored : 95.90 % Rotamer: Outliers : 0.27 % Allowed : 3.45 % Favored : 96.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.67 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.05 (0.08), residues: 8602 helix: -1.25 (0.08), residues: 3150 sheet: -0.74 (0.12), residues: 1805 loop : -1.65 (0.09), residues: 3647 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP D 157 HIS 0.013 0.002 HIS G 200 PHE 0.037 0.002 PHE n 93 TYR 0.026 0.002 TYR 5 104 ARG 0.014 0.001 ARG l 121 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4319 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 4299 time to evaluate : 5.833 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 27 ASN cc_start: 0.8259 (m-40) cc_final: 0.7841 (m-40) REVERT: a 40 ASP cc_start: 0.7412 (p0) cc_final: 0.7125 (p0) REVERT: a 58 THR cc_start: 0.8568 (p) cc_final: 0.8291 (t) REVERT: a 61 SER cc_start: 0.8661 (t) cc_final: 0.8391 (p) REVERT: a 63 ILE cc_start: 0.9020 (mt) cc_final: 0.8460 (mt) REVERT: a 111 ARG cc_start: 0.8159 (mmm160) cc_final: 0.7480 (mmm-85) REVERT: a 162 THR cc_start: 0.7903 (p) cc_final: 0.7625 (p) REVERT: a 165 LYS cc_start: 0.7906 (tttm) cc_final: 0.6821 (tmmt) REVERT: a 198 ILE cc_start: 0.8699 (tp) cc_final: 0.8421 (tp) REVERT: a 205 LEU cc_start: 0.8589 (mt) cc_final: 0.8119 (mt) REVERT: a 212 ASN cc_start: 0.7924 (m-40) cc_final: 0.7571 (m-40) REVERT: a 224 PHE cc_start: 0.8447 (t80) cc_final: 0.7917 (t80) REVERT: b 1 MET cc_start: 0.3116 (ttt) cc_final: 0.2430 (ttt) REVERT: b 35 LEU cc_start: 0.8752 (pp) cc_final: 0.8511 (pp) REVERT: b 71 ILE cc_start: 0.8495 (mt) cc_final: 0.8290 (mt) REVERT: b 109 LEU cc_start: 0.7607 (tp) cc_final: 0.7362 (tp) REVERT: b 111 VAL cc_start: 0.8482 (t) cc_final: 0.7853 (t) REVERT: b 114 VAL cc_start: 0.8817 (t) cc_final: 0.8612 (t) REVERT: b 117 ILE cc_start: 0.8902 (mt) cc_final: 0.8695 (mt) REVERT: b 123 GLN cc_start: 0.7554 (tp40) cc_final: 0.6842 (mm110) REVERT: b 181 ASP cc_start: 0.6877 (p0) cc_final: 0.5962 (p0) REVERT: b 193 LEU cc_start: 0.7602 (mt) cc_final: 0.7277 (mt) REVERT: b 204 PHE cc_start: 0.6750 (m-80) cc_final: 0.5437 (m-80) REVERT: b 218 ASN cc_start: 0.8139 (t0) cc_final: 0.7600 (t0) REVERT: b 222 LEU cc_start: 0.8814 (tp) cc_final: 0.8548 (tp) REVERT: c 3 ARG cc_start: 0.6487 (ttt180) cc_final: 0.6142 (tpt-90) REVERT: c 9 THR cc_start: 0.9267 (p) cc_final: 0.9055 (p) REVERT: c 20 GLN cc_start: 0.7659 (tp40) cc_final: 0.7405 (tp-100) REVERT: c 23 TYR cc_start: 0.8544 (m-10) cc_final: 0.8082 (m-80) REVERT: c 25 LEU cc_start: 0.8698 (mt) cc_final: 0.8334 (mt) REVERT: c 41 ASP cc_start: 0.7125 (p0) cc_final: 0.6636 (p0) REVERT: c 57 GLU cc_start: 0.4833 (pp20) cc_final: 0.4397 (pp20) REVERT: c 102 ASN cc_start: 0.8157 (m110) cc_final: 0.7179 (p0) REVERT: c 109 ILE cc_start: 0.8117 (mt) cc_final: 0.7870 (mp) REVERT: c 117 ILE cc_start: 0.9026 (mm) cc_final: 0.8789 (tp) REVERT: c 132 VAL cc_start: 0.7885 (t) cc_final: 0.7539 (t) REVERT: c 143 TYR cc_start: 0.7506 (m-80) cc_final: 0.7069 (m-10) REVERT: c 155 ASN cc_start: 0.6723 (m-40) cc_final: 0.6441 (m-40) REVERT: c 201 ASP cc_start: 0.8150 (p0) cc_final: 0.7845 (p0) REVERT: c 208 ASP cc_start: 0.7962 (p0) cc_final: 0.7758 (p0) REVERT: c 234 ILE cc_start: 0.8487 (pt) cc_final: 0.8112 (pt) REVERT: d 11 PRO cc_start: 0.7640 (Cg_exo) cc_final: 0.6183 (Cg_endo) REVERT: d 15 ILE cc_start: 0.7541 (mt) cc_final: 0.7302 (mt) REVERT: d 17 GLN cc_start: 0.6660 (mm-40) cc_final: 0.6300 (mm-40) REVERT: d 27 ARG cc_start: 0.7463 (mtm110) cc_final: 0.7131 (ptt90) REVERT: d 30 CYS cc_start: 0.4575 (t) cc_final: 0.4343 (t) REVERT: d 34 VAL cc_start: 0.7874 (t) cc_final: 0.7605 (t) REVERT: d 97 THR cc_start: 0.9213 (p) cc_final: 0.8842 (m) REVERT: d 140 ASP cc_start: 0.6820 (m-30) cc_final: 0.5754 (m-30) REVERT: d 147 GLN cc_start: 0.7107 (pp30) cc_final: 0.5660 (pp30) REVERT: d 175 LYS cc_start: 0.7497 (pttp) cc_final: 0.6966 (pttp) REVERT: d 192 LEU cc_start: 0.7986 (tt) cc_final: 0.7660 (tt) REVERT: d 197 LEU cc_start: 0.7628 (mp) cc_final: 0.7085 (mp) REVERT: d 228 ASN cc_start: 0.7365 (p0) cc_final: 0.7159 (p0) REVERT: e 14 PHE cc_start: 0.6558 (m-80) cc_final: 0.6271 (m-10) REVERT: e 18 TYR cc_start: 0.8873 (m-10) cc_final: 0.8249 (m-10) REVERT: e 85 ARG cc_start: 0.8151 (mtm-85) cc_final: 0.7867 (mmm-85) REVERT: e 95 TYR cc_start: 0.8186 (m-80) cc_final: 0.7831 (m-10) REVERT: e 136 ILE cc_start: 0.8736 (mt) cc_final: 0.8433 (mt) REVERT: e 148 PHE cc_start: 0.7350 (m-10) cc_final: 0.7045 (m-10) REVERT: e 162 LYS cc_start: 0.8959 (tptp) cc_final: 0.8713 (tptp) REVERT: e 185 LEU cc_start: 0.8190 (pp) cc_final: 0.6894 (pp) REVERT: e 195 ILE cc_start: 0.8520 (mm) cc_final: 0.7924 (tp) REVERT: e 199 VAL cc_start: 0.8494 (m) cc_final: 0.8222 (p) REVERT: f 44 VAL cc_start: 0.8061 (t) cc_final: 0.7786 (t) REVERT: f 81 ARG cc_start: 0.7839 (ttt90) cc_final: 0.7626 (tpp80) REVERT: f 96 LEU cc_start: 0.8924 (mt) cc_final: 0.8673 (mt) REVERT: f 109 HIS cc_start: 0.6907 (m90) cc_final: 0.6313 (m-70) REVERT: f 110 LEU cc_start: 0.8659 (mt) cc_final: 0.8063 (mt) REVERT: f 160 ILE cc_start: 0.8393 (pt) cc_final: 0.8188 (pt) REVERT: f 172 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7301 (mm-30) REVERT: f 179 ILE cc_start: 0.8388 (mt) cc_final: 0.8163 (mt) REVERT: f 200 LEU cc_start: 0.7228 (pp) cc_final: 0.6998 (pp) REVERT: f 205 LEU cc_start: 0.8584 (mt) cc_final: 0.8357 (mt) REVERT: f 218 ASP cc_start: 0.7021 (p0) cc_final: 0.6692 (p0) REVERT: g 89 ARG cc_start: 0.7333 (mtt180) cc_final: 0.6490 (mtt180) REVERT: g 117 GLN cc_start: 0.8344 (tm130) cc_final: 0.7898 (tm-30) REVERT: g 147 LEU cc_start: 0.8414 (tp) cc_final: 0.8163 (tp) REVERT: g 227 VAL cc_start: 0.8897 (t) cc_final: 0.8605 (t) REVERT: h 52 THR cc_start: 0.9057 (p) cc_final: 0.8347 (t) REVERT: h 57 ASP cc_start: 0.7597 (m-30) cc_final: 0.7088 (m-30) REVERT: h 59 VAL cc_start: 0.9366 (t) cc_final: 0.9164 (t) REVERT: h 93 LEU cc_start: 0.8595 (mt) cc_final: 0.8376 (mt) REVERT: h 121 LYS cc_start: 0.7960 (ttmt) cc_final: 0.7675 (ttpt) REVERT: h 193 TYR cc_start: 0.7048 (p90) cc_final: 0.6841 (p90) REVERT: i 42 TRP cc_start: 0.8602 (m100) cc_final: 0.8313 (m100) REVERT: i 65 LEU cc_start: 0.8849 (tp) cc_final: 0.8590 (tp) REVERT: i 68 LEU cc_start: 0.8537 (mp) cc_final: 0.8320 (mp) REVERT: i 97 TYR cc_start: 0.8646 (m-80) cc_final: 0.8050 (m-10) REVERT: i 98 LEU cc_start: 0.8581 (mt) cc_final: 0.8240 (mt) REVERT: i 114 HIS cc_start: 0.7010 (m-70) cc_final: 0.6351 (m90) REVERT: i 124 TYR cc_start: 0.8200 (p90) cc_final: 0.7815 (p90) REVERT: i 139 GLU cc_start: 0.8000 (mm-30) cc_final: 0.6825 (mm-30) REVERT: i 147 THR cc_start: 0.7996 (p) cc_final: 0.7644 (p) REVERT: i 157 ASP cc_start: 0.7558 (m-30) cc_final: 0.6192 (m-30) REVERT: j 49 PHE cc_start: 0.8077 (m-80) cc_final: 0.7819 (m-80) REVERT: j 50 LEU cc_start: 0.8497 (tp) cc_final: 0.8184 (tp) REVERT: j 55 LEU cc_start: 0.8237 (tp) cc_final: 0.7984 (tp) REVERT: j 62 LEU cc_start: 0.8357 (tp) cc_final: 0.7745 (tp) REVERT: j 65 MET cc_start: 0.6911 (tpp) cc_final: 0.6091 (tpp) REVERT: j 66 PHE cc_start: 0.8041 (m-80) cc_final: 0.7751 (m-80) REVERT: j 81 ILE cc_start: 0.9100 (tt) cc_final: 0.8769 (tt) REVERT: j 124 ASP cc_start: 0.8812 (p0) cc_final: 0.8416 (p0) REVERT: j 126 ILE cc_start: 0.9177 (mm) cc_final: 0.8869 (mm) REVERT: j 140 THR cc_start: 0.8429 (p) cc_final: 0.8221 (t) REVERT: j 149 CYS cc_start: 0.5996 (m) cc_final: 0.5657 (m) REVERT: j 157 LEU cc_start: 0.8656 (mt) cc_final: 0.8361 (mt) REVERT: j 165 THR cc_start: 0.8668 (p) cc_final: 0.8462 (t) REVERT: j 166 ILE cc_start: 0.8780 (tt) cc_final: 0.8445 (tt) REVERT: k 5 LEU cc_start: 0.8782 (mt) cc_final: 0.8530 (mt) REVERT: k 46 PHE cc_start: 0.8400 (p90) cc_final: 0.7866 (p90) REVERT: k 53 THR cc_start: 0.8604 (p) cc_final: 0.7274 (p) REVERT: k 125 LYS cc_start: 0.8236 (ttpp) cc_final: 0.7780 (ptmm) REVERT: k 146 HIS cc_start: 0.8520 (t-90) cc_final: 0.8251 (t70) REVERT: k 168 LEU cc_start: 0.8851 (tp) cc_final: 0.8506 (tp) REVERT: k 182 LYS cc_start: 0.8249 (mttm) cc_final: 0.7892 (mtpp) REVERT: l 28 SER cc_start: 0.9059 (t) cc_final: 0.7536 (m) REVERT: l 30 THR cc_start: 0.7824 (p) cc_final: 0.7404 (m) REVERT: l 97 MET cc_start: 0.8000 (mmm) cc_final: 0.7714 (mmm) REVERT: l 104 TYR cc_start: 0.7119 (t80) cc_final: 0.5899 (t80) REVERT: l 133 GLN cc_start: 0.7856 (pp30) cc_final: 0.7446 (pp30) REVERT: l 134 THR cc_start: 0.9496 (p) cc_final: 0.9281 (t) REVERT: l 141 ASP cc_start: 0.6245 (t0) cc_final: 0.5786 (t0) REVERT: l 191 HIS cc_start: 0.7584 (m-70) cc_final: 0.7275 (m-70) REVERT: l 202 GLU cc_start: 0.8446 (pp20) cc_final: 0.8106 (pp20) REVERT: l 208 ASN cc_start: 0.8976 (m-40) cc_final: 0.8306 (p0) REVERT: m 18 GLU cc_start: 0.6003 (mm-30) cc_final: 0.4804 (mm-30) REVERT: m 72 VAL cc_start: 0.8672 (m) cc_final: 0.8155 (p) REVERT: m 79 HIS cc_start: 0.8443 (m90) cc_final: 0.7745 (m-70) REVERT: m 81 ASP cc_start: 0.6799 (t0) cc_final: 0.5787 (t0) REVERT: m 98 TYR cc_start: 0.8519 (t80) cc_final: 0.8201 (t80) REVERT: m 102 PHE cc_start: 0.7856 (m-80) cc_final: 0.7515 (m-10) REVERT: m 109 THR cc_start: 0.8806 (m) cc_final: 0.8465 (m) REVERT: m 125 PHE cc_start: 0.8212 (m-10) cc_final: 0.8008 (m-10) REVERT: m 134 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6609 (mt-10) REVERT: m 146 ILE cc_start: 0.8283 (mt) cc_final: 0.7983 (mt) REVERT: m 150 LEU cc_start: 0.8498 (mm) cc_final: 0.7950 (mm) REVERT: m 153 GLN cc_start: 0.8048 (mm-40) cc_final: 0.7415 (mm-40) REVERT: m 156 PHE cc_start: 0.6548 (m-80) cc_final: 0.6260 (m-80) REVERT: m 186 ASP cc_start: 0.7518 (m-30) cc_final: 0.7039 (m-30) REVERT: m 203 GLU cc_start: 0.6791 (tp30) cc_final: 0.6405 (tp30) REVERT: n 7 THR cc_start: 0.8405 (p) cc_final: 0.8135 (t) REVERT: n 59 ASP cc_start: 0.8637 (m-30) cc_final: 0.8024 (m-30) REVERT: n 69 ASP cc_start: 0.6757 (t0) cc_final: 0.5405 (t0) REVERT: n 82 ASP cc_start: 0.7529 (p0) cc_final: 0.7042 (p0) REVERT: n 126 PHE cc_start: 0.7677 (t80) cc_final: 0.7442 (t80) REVERT: n 139 SER cc_start: 0.9326 (t) cc_final: 0.8822 (p) REVERT: n 140 PRO cc_start: 0.9231 (Cg_exo) cc_final: 0.8960 (Cg_endo) REVERT: n 144 THR cc_start: 0.7511 (p) cc_final: 0.7252 (p) REVERT: n 163 SER cc_start: 0.9010 (p) cc_final: 0.8667 (t) REVERT: n 187 ARG cc_start: 0.7445 (tpp-160) cc_final: 0.7179 (tpt170) REVERT: n 190 ARG cc_start: 0.7555 (mpt-90) cc_final: 0.7310 (mpt-90) REVERT: n 214 VAL cc_start: 0.8585 (t) cc_final: 0.8145 (p) REVERT: n 221 PHE cc_start: 0.6823 (p90) cc_final: 0.6483 (p90) REVERT: A 5 ARG cc_start: 0.6311 (mmm-85) cc_final: 0.6096 (mmm-85) REVERT: A 19 VAL cc_start: 0.8252 (t) cc_final: 0.7551 (t) REVERT: A 23 PHE cc_start: 0.7158 (m-10) cc_final: 0.6941 (m-80) REVERT: A 45 ILE cc_start: 0.7019 (pt) cc_final: 0.6805 (pt) REVERT: A 89 LYS cc_start: 0.8508 (mtpp) cc_final: 0.8052 (mtpp) REVERT: A 97 TYR cc_start: 0.7503 (t80) cc_final: 0.6664 (t80) REVERT: A 98 LYS cc_start: 0.7998 (ttmm) cc_final: 0.7455 (ttmm) REVERT: A 124 TYR cc_start: 0.6962 (p90) cc_final: 0.6661 (p90) REVERT: A 135 VAL cc_start: 0.8267 (m) cc_final: 0.7958 (m) REVERT: A 210 SER cc_start: 0.7928 (p) cc_final: 0.7621 (p) REVERT: A 215 GLU cc_start: 0.6254 (mm-30) cc_final: 0.5898 (mm-30) REVERT: A 223 LYS cc_start: 0.7762 (tttm) cc_final: 0.7515 (tttt) REVERT: A 239 ILE cc_start: 0.7550 (mt) cc_final: 0.7349 (tp) REVERT: B 40 THR cc_start: 0.8462 (p) cc_final: 0.7956 (t) REVERT: B 41 ASN cc_start: 0.8276 (p0) cc_final: 0.6722 (p0) REVERT: B 59 GLU cc_start: 0.8037 (pm20) cc_final: 0.7427 (mp0) REVERT: B 66 LEU cc_start: 0.7467 (mp) cc_final: 0.6975 (mp) REVERT: B 109 LEU cc_start: 0.7775 (mm) cc_final: 0.7164 (mm) REVERT: B 208 THR cc_start: 0.7249 (p) cc_final: 0.7028 (t) REVERT: B 224 TYR cc_start: 0.7287 (p90) cc_final: 0.7022 (p90) REVERT: B 243 ILE cc_start: 0.7888 (mt) cc_final: 0.7528 (mt) REVERT: C 15 GLU cc_start: 0.8190 (pt0) cc_final: 0.7593 (pt0) REVERT: C 19 TYR cc_start: 0.7619 (m-10) cc_final: 0.7324 (m-10) REVERT: C 38 MET cc_start: 0.6283 (ptm) cc_final: 0.6074 (tmm) REVERT: C 98 LEU cc_start: 0.8692 (tp) cc_final: 0.8202 (tp) REVERT: C 119 GLN cc_start: 0.8147 (tm-30) cc_final: 0.7498 (tm-30) REVERT: C 176 GLN cc_start: 0.7487 (tp40) cc_final: 0.7066 (tp40) REVERT: C 178 ASP cc_start: 0.7395 (m-30) cc_final: 0.6741 (m-30) REVERT: D 30 CYS cc_start: 0.5811 (t) cc_final: 0.5466 (t) REVERT: D 45 GLU cc_start: 0.8589 (pp20) cc_final: 0.8242 (pp20) REVERT: D 52 LEU cc_start: 0.8285 (mt) cc_final: 0.8033 (mt) REVERT: D 57 ILE cc_start: 0.8241 (pt) cc_final: 0.8006 (pt) REVERT: D 90 GLU cc_start: 0.7024 (tp30) cc_final: 0.6613 (tp30) REVERT: D 110 TYR cc_start: 0.7564 (t80) cc_final: 0.7322 (t80) REVERT: D 162 ILE cc_start: 0.8374 (pt) cc_final: 0.7953 (pt) REVERT: D 168 THR cc_start: 0.7699 (p) cc_final: 0.7385 (p) REVERT: D 191 LYS cc_start: 0.8497 (tmtt) cc_final: 0.8150 (tmtt) REVERT: D 225 GLU cc_start: 0.7155 (pp20) cc_final: 0.6558 (pp20) REVERT: D 237 GLU cc_start: 0.6854 (pt0) cc_final: 0.6616 (pt0) REVERT: E 13 LEU cc_start: 0.6678 (mt) cc_final: 0.6367 (mt) REVERT: E 20 LEU cc_start: 0.8455 (mt) cc_final: 0.7860 (mt) REVERT: E 78 ARG cc_start: 0.6430 (mtp180) cc_final: 0.5953 (mtp180) REVERT: E 82 GLU cc_start: 0.6292 (mt-10) cc_final: 0.5928 (mt-10) REVERT: E 85 ARG cc_start: 0.8037 (mmm-85) cc_final: 0.7817 (tpp80) REVERT: E 136 ILE cc_start: 0.8006 (mt) cc_final: 0.7726 (mt) REVERT: E 155 THR cc_start: 0.8077 (p) cc_final: 0.7326 (p) REVERT: E 159 TYR cc_start: 0.7577 (m-80) cc_final: 0.7131 (m-80) REVERT: E 162 LYS cc_start: 0.7989 (ttmm) cc_final: 0.7765 (ttmt) REVERT: E 189 GLU cc_start: 0.5623 (pp20) cc_final: 0.4933 (tm-30) REVERT: E 191 LEU cc_start: 0.8661 (tp) cc_final: 0.8461 (tp) REVERT: E 192 VAL cc_start: 0.7926 (t) cc_final: 0.7692 (t) REVERT: E 193 LEU cc_start: 0.7484 (mt) cc_final: 0.6805 (mt) REVERT: E 195 ILE cc_start: 0.8865 (mt) cc_final: 0.8550 (mt) REVERT: E 210 GLN cc_start: 0.5722 (tt0) cc_final: 0.5001 (tt0) REVERT: E 218 ASP cc_start: 0.7459 (t70) cc_final: 0.7123 (t70) REVERT: F 18 LEU cc_start: 0.5884 (tp) cc_final: 0.5560 (tp) REVERT: F 28 ILE cc_start: 0.8936 (mt) cc_final: 0.8564 (mt) REVERT: F 37 LEU cc_start: 0.8852 (pt) cc_final: 0.8469 (pt) REVERT: F 97 VAL cc_start: 0.9389 (t) cc_final: 0.9144 (t) REVERT: F 152 VAL cc_start: 0.7632 (m) cc_final: 0.7103 (m) REVERT: F 154 GLU cc_start: 0.6501 (pt0) cc_final: 0.6091 (pt0) REVERT: F 178 PHE cc_start: 0.7868 (p90) cc_final: 0.7492 (p90) REVERT: F 217 LYS cc_start: 0.7934 (ttpp) cc_final: 0.7707 (ttpp) REVERT: F 218 ASP cc_start: 0.6583 (m-30) cc_final: 0.6360 (m-30) REVERT: F 229 VAL cc_start: 0.5335 (m) cc_final: 0.5119 (p) REVERT: F 233 ILE cc_start: 0.6801 (mm) cc_final: 0.6321 (mm) REVERT: G 63 ILE cc_start: 0.7585 (mt) cc_final: 0.7086 (mt) REVERT: G 99 TYR cc_start: 0.8475 (m-80) cc_final: 0.7757 (m-80) REVERT: G 169 LYS cc_start: 0.7488 (tttt) cc_final: 0.7128 (tttt) REVERT: G 171 GLU cc_start: 0.5622 (tp30) cc_final: 0.5048 (tp30) REVERT: G 175 LEU cc_start: 0.8701 (mt) cc_final: 0.8232 (mt) REVERT: G 218 SER cc_start: 0.7946 (p) cc_final: 0.7574 (p) REVERT: G 234 GLU cc_start: 0.6595 (pp20) cc_final: 0.6240 (tm-30) REVERT: 1 33 LYS cc_start: 0.7926 (mptt) cc_final: 0.7542 (mttt) REVERT: 1 45 ARG cc_start: 0.7710 (mtm110) cc_final: 0.7430 (ptp90) REVERT: 1 51 ASP cc_start: 0.8503 (m-30) cc_final: 0.7042 (m-30) REVERT: 1 53 GLN cc_start: 0.8631 (mt0) cc_final: 0.8200 (mt0) REVERT: 1 93 LEU cc_start: 0.7646 (mt) cc_final: 0.7154 (mt) REVERT: 1 102 TYR cc_start: 0.8121 (t80) cc_final: 0.7594 (t80) REVERT: 1 151 THR cc_start: 0.8562 (p) cc_final: 0.8230 (p) REVERT: 1 193 TYR cc_start: 0.7859 (p90) cc_final: 0.7613 (p90) REVERT: 1 196 LEU cc_start: 0.7656 (tp) cc_final: 0.7390 (tp) REVERT: 2 42 TRP cc_start: 0.7566 (m100) cc_final: 0.7314 (m-10) REVERT: 2 68 LEU cc_start: 0.8669 (mt) cc_final: 0.8427 (mt) REVERT: 2 81 GLN cc_start: 0.8483 (tp40) cc_final: 0.8181 (tm-30) REVERT: 2 97 TYR cc_start: 0.7333 (m-80) cc_final: 0.7088 (m-10) REVERT: 2 98 LEU cc_start: 0.8168 (mt) cc_final: 0.7960 (mt) REVERT: 2 99 ILE cc_start: 0.8425 (mm) cc_final: 0.8173 (mm) REVERT: 2 110 LEU cc_start: 0.8748 (tp) cc_final: 0.8395 (tp) REVERT: 2 135 MET cc_start: 0.8005 (tpp) cc_final: 0.7464 (tpp) REVERT: 2 139 GLU cc_start: 0.7516 (mm-30) cc_final: 0.7193 (mm-30) REVERT: 2 169 SER cc_start: 0.9198 (m) cc_final: 0.8664 (t) REVERT: 2 172 ASN cc_start: 0.6629 (m-40) cc_final: 0.6413 (m-40) REVERT: 3 39 PHE cc_start: 0.8574 (t80) cc_final: 0.8201 (t80) REVERT: 3 43 PHE cc_start: 0.8593 (m-80) cc_final: 0.8186 (m-10) REVERT: 3 66 PHE cc_start: 0.7957 (m-80) cc_final: 0.7426 (m-10) REVERT: 3 67 ARG cc_start: 0.7707 (ttp-170) cc_final: 0.7330 (ttp-170) REVERT: 3 114 LYS cc_start: 0.7757 (ptmt) cc_final: 0.7442 (ptmm) REVERT: 3 126 ILE cc_start: 0.8709 (pt) cc_final: 0.8091 (pt) REVERT: 3 131 GLU cc_start: 0.8756 (tp30) cc_final: 0.8551 (tp30) REVERT: 3 149 CYS cc_start: 0.6360 (m) cc_final: 0.5936 (m) REVERT: 3 152 LEU cc_start: 0.8627 (mt) cc_final: 0.8340 (mt) REVERT: 3 153 TYR cc_start: 0.8301 (t80) cc_final: 0.7755 (t80) REVERT: 4 11 ASP cc_start: 0.7154 (p0) cc_final: 0.6293 (p0) REVERT: 4 14 ILE cc_start: 0.9177 (mm) cc_final: 0.8901 (mm) REVERT: 4 46 PHE cc_start: 0.8352 (p90) cc_final: 0.7883 (p90) REVERT: 4 53 THR cc_start: 0.8966 (p) cc_final: 0.8121 (p) REVERT: 4 60 ILE cc_start: 0.8661 (mm) cc_final: 0.8358 (mm) REVERT: 4 81 SER cc_start: 0.8844 (p) cc_final: 0.8457 (p) REVERT: 4 82 SER cc_start: 0.9173 (m) cc_final: 0.8882 (t) REVERT: 4 84 VAL cc_start: 0.9310 (t) cc_final: 0.8992 (p) REVERT: 4 117 TYR cc_start: 0.6664 (m-80) cc_final: 0.6434 (m-80) REVERT: 4 119 ILE cc_start: 0.8885 (mt) cc_final: 0.8648 (mt) REVERT: 4 141 PHE cc_start: 0.8455 (m-80) cc_final: 0.8132 (m-80) REVERT: 4 142 SER cc_start: 0.9231 (p) cc_final: 0.9014 (p) REVERT: 4 144 LEU cc_start: 0.8735 (mt) cc_final: 0.8266 (mt) REVERT: 4 166 GLN cc_start: 0.8378 (mm110) cc_final: 0.7518 (mm-40) REVERT: 4 182 LYS cc_start: 0.9175 (mmpt) cc_final: 0.8923 (mmmm) REVERT: 4 189 ILE cc_start: 0.9323 (mt) cc_final: 0.9064 (pt) REVERT: 5 29 GLN cc_start: 0.8359 (mt0) cc_final: 0.8113 (mt0) REVERT: 5 51 ASP cc_start: 0.8478 (m-30) cc_final: 0.8057 (m-30) REVERT: 5 56 GLU cc_start: 0.6953 (mm-30) cc_final: 0.6678 (mm-30) REVERT: 5 63 CYS cc_start: 0.6438 (t) cc_final: 0.6110 (t) REVERT: 5 127 PHE cc_start: 0.8653 (m-80) cc_final: 0.8430 (m-80) REVERT: 5 155 TYR cc_start: 0.8108 (t80) cc_final: 0.7834 (t80) REVERT: 5 159 ARG cc_start: 0.8385 (tpt90) cc_final: 0.8113 (mmm160) REVERT: 6 43 VAL cc_start: 0.9122 (m) cc_final: 0.7701 (m) REVERT: 6 57 PHE cc_start: 0.8388 (t80) cc_final: 0.8176 (t80) REVERT: 6 71 SER cc_start: 0.9166 (p) cc_final: 0.8679 (t) REVERT: 6 96 LEU cc_start: 0.9070 (mt) cc_final: 0.8466 (mt) REVERT: 6 133 ARG cc_start: 0.6924 (ttp80) cc_final: 0.6694 (ttp80) REVERT: 6 136 CYS cc_start: 0.8278 (m) cc_final: 0.7711 (m) REVERT: 6 179 GLU cc_start: 0.5682 (tp30) cc_final: 0.5424 (tp30) REVERT: 6 187 SER cc_start: 0.8442 (p) cc_final: 0.8030 (p) REVERT: 6 192 THR cc_start: 0.9021 (p) cc_final: 0.8780 (t) REVERT: 7 15 LYS cc_start: 0.8336 (mttt) cc_final: 0.7782 (mtpp) REVERT: 7 59 ASP cc_start: 0.8641 (m-30) cc_final: 0.8365 (m-30) REVERT: 7 63 ILE cc_start: 0.8914 (mm) cc_final: 0.8708 (mm) REVERT: 7 69 ASP cc_start: 0.6060 (m-30) cc_final: 0.5836 (m-30) REVERT: 7 105 SER cc_start: 0.9063 (m) cc_final: 0.8813 (t) REVERT: 7 138 SER cc_start: 0.8426 (t) cc_final: 0.7991 (t) REVERT: 7 146 PHE cc_start: 0.7422 (t80) cc_final: 0.7133 (t80) REVERT: 7 162 GLU cc_start: 0.7190 (mp0) cc_final: 0.6775 (mm-30) REVERT: 7 213 GLN cc_start: 0.6794 (mm-40) cc_final: 0.6420 (mm-40) REVERT: 7 215 GLU cc_start: 0.7509 (mp0) cc_final: 0.7307 (mp0) REVERT: 7 217 MET cc_start: 0.8360 (mpp) cc_final: 0.7819 (mpp) REVERT: 7 220 ASP cc_start: 0.6364 (p0) cc_final: 0.5667 (p0) REVERT: 7 226 LYS cc_start: 0.6003 (ttpt) cc_final: 0.5710 (tttm) REVERT: H 166 THR cc_start: 0.8315 (p) cc_final: 0.7839 (p) REVERT: H 186 PRO cc_start: 0.7303 (Cg_exo) cc_final: 0.6993 (Cg_endo) REVERT: H 216 ASP cc_start: 0.7740 (p0) cc_final: 0.6829 (p0) REVERT: H 223 GLU cc_start: 0.6749 (pt0) cc_final: 0.6184 (pt0) REVERT: H 226 GLU cc_start: 0.5754 (pt0) cc_final: 0.5533 (pt0) REVERT: H 270 THR cc_start: 0.6980 (p) cc_final: 0.6765 (p) REVERT: H 290 MET cc_start: 0.5422 (mtm) cc_final: 0.4956 (mtm) REVERT: H 338 THR cc_start: 0.8022 (p) cc_final: 0.7603 (t) REVERT: H 410 LEU cc_start: 0.7803 (mt) cc_final: 0.7551 (mt) REVERT: H 443 PHE cc_start: 0.6564 (m-10) cc_final: 0.6289 (m-10) REVERT: I 58 LYS cc_start: 0.6028 (mttt) cc_final: 0.5193 (tptm) REVERT: I 70 LEU cc_start: 0.6596 (mt) cc_final: 0.6245 (tp) REVERT: I 115 ASP cc_start: 0.5715 (p0) cc_final: 0.4951 (t0) REVERT: I 257 LEU cc_start: 0.7274 (mm) cc_final: 0.6055 (mm) REVERT: I 267 ILE cc_start: 0.8459 (mt) cc_final: 0.8175 (mt) REVERT: I 302 ILE cc_start: 0.8149 (mt) cc_final: 0.7773 (mt) REVERT: I 303 GLN cc_start: 0.8466 (tt0) cc_final: 0.7801 (tm-30) REVERT: I 354 ASP cc_start: 0.5401 (p0) cc_final: 0.4835 (p0) REVERT: I 358 LYS cc_start: 0.6627 (mtmt) cc_final: 0.6335 (ttmm) REVERT: I 417 LYS cc_start: 0.6731 (mttt) cc_final: 0.6306 (ptpp) REVERT: K 54 LEU cc_start: 0.8250 (mm) cc_final: 0.6967 (mm) REVERT: K 76 LYS cc_start: 0.7870 (mmmt) cc_final: 0.7537 (mmmt) REVERT: K 81 ARG cc_start: 0.7852 (mmp-170) cc_final: 0.7631 (tpp-160) REVERT: K 86 VAL cc_start: 0.7925 (p) cc_final: 0.7672 (p) REVERT: K 87 LYS cc_start: 0.7176 (mmmt) cc_final: 0.6357 (mmmt) REVERT: K 88 ARG cc_start: 0.5043 (ttt180) cc_final: 0.4115 (ttt-90) REVERT: K 136 SER cc_start: 0.6438 (t) cc_final: 0.5817 (t) REVERT: K 203 ILE cc_start: 0.5093 (tt) cc_final: 0.4737 (mt) REVERT: K 219 LYS cc_start: 0.7906 (mmtp) cc_final: 0.6920 (mttt) REVERT: K 274 VAL cc_start: 0.7941 (m) cc_final: 0.7645 (m) REVERT: L 145 ARG cc_start: 0.6613 (ttp-110) cc_final: 0.6305 (ttp80) REVERT: L 334 ASP cc_start: 0.7367 (t70) cc_final: 0.6888 (t0) REVERT: M 59 LEU cc_start: 0.6469 (mt) cc_final: 0.5907 (mt) REVERT: M 141 LYS cc_start: 0.8013 (mmtm) cc_final: 0.7752 (mptt) REVERT: M 262 LEU cc_start: 0.6545 (tp) cc_final: 0.5665 (tp) REVERT: M 280 ILE cc_start: 0.6588 (mt) cc_final: 0.6198 (mt) REVERT: M 349 PHE cc_start: 0.5467 (m-80) cc_final: 0.5076 (m-80) REVERT: J 32 LEU cc_start: 0.5946 (mt) cc_final: 0.5526 (mt) REVERT: J 55 VAL cc_start: 0.8528 (p) cc_final: 0.7904 (t) REVERT: J 158 LYS cc_start: 0.7321 (mptt) cc_final: 0.6728 (mptt) REVERT: J 343 LEU cc_start: 0.2846 (tp) cc_final: 0.1940 (mp) REVERT: J 370 LEU cc_start: 0.6651 (tp) cc_final: 0.6254 (tp) outliers start: 20 outliers final: 2 residues processed: 4305 average time/residue: 0.6605 time to fit residues: 4726.1719 Evaluate side-chains 3529 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3527 time to evaluate : 5.738 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 432 optimal weight: 10.0000 chunk 241 optimal weight: 4.9990 chunk 646 optimal weight: 5.9990 chunk 529 optimal weight: 0.9980 chunk 214 optimal weight: 0.4980 chunk 778 optimal weight: 2.9990 chunk 841 optimal weight: 5.9990 chunk 693 optimal weight: 1.9990 chunk 772 optimal weight: 20.0000 chunk 265 optimal weight: 1.9990 chunk 624 optimal weight: 10.0000 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 30 GLN f 85 ASN f 89 GLN ** f 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 178 HIS g 203 ASN h 38 HIS h 53 GLN h 69 GLN i 165 ASN i 172 ASN i 189 ASN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 47 HIS j 112 ASN j 168 GLN ** k 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 147 HIS l 191 HIS m 197 GLN ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 78 ASN n 108 ASN n 149 HIS n 194 ASN A 28 GLN ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 20 GLN ** C 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 119 GLN D 77 ASN D 94 HIS ** D 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 229 GLN ** F 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 118 ASN ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 69 HIS G 86 ASN G 114 GLN ** 1 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 141 ASN 1 161 GLN 2 81 GLN 2 85 GLN ** 3 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 66 HIS ** 6 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 36 ASN ** 6 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 61 GLN 7 74 ASN 7 152 ASN 7 171 GLN 7 194 ASN ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 239 GLN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 431 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 74 HIS ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 302 GLN J 331 HIS J 379 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7028 moved from start: 0.5728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 69044 Z= 0.240 Angle : 0.689 14.960 93318 Z= 0.364 Chirality : 0.045 0.237 10539 Planarity : 0.005 0.083 12050 Dihedral : 6.931 88.772 9635 Min Nonbonded Distance : 1.968 Molprobity Statistics. All-atom Clashscore : 12.98 Ramachandran Plot: Outliers : 0.27 % Allowed : 3.65 % Favored : 96.08 % Rotamer: Outliers : 0.12 % Allowed : 3.39 % Favored : 96.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -1.07 (0.09), residues: 8602 helix: -0.18 (0.09), residues: 3144 sheet: -0.34 (0.12), residues: 1767 loop : -1.27 (0.10), residues: 3691 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP D 157 HIS 0.018 0.001 HIS a 200 PHE 0.031 0.002 PHE L 243 TYR 0.047 0.002 TYR 6 217 ARG 0.022 0.001 ARG M 264 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4099 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 4090 time to evaluate : 5.890 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 8 THR cc_start: 0.8226 (p) cc_final: 0.7918 (p) REVERT: a 27 ASN cc_start: 0.8230 (m-40) cc_final: 0.7780 (m110) REVERT: a 40 ASP cc_start: 0.7518 (p0) cc_final: 0.7019 (p0) REVERT: a 41 CYS cc_start: 0.7531 (p) cc_final: 0.7318 (p) REVERT: a 54 LEU cc_start: 0.7401 (mt) cc_final: 0.7187 (mt) REVERT: a 58 THR cc_start: 0.8617 (p) cc_final: 0.8416 (t) REVERT: a 63 ILE cc_start: 0.9099 (mt) cc_final: 0.8514 (mt) REVERT: a 97 TYR cc_start: 0.8666 (t80) cc_final: 0.8105 (t80) REVERT: a 141 LEU cc_start: 0.9289 (mt) cc_final: 0.8947 (mt) REVERT: a 165 LYS cc_start: 0.7648 (tttm) cc_final: 0.7310 (tmtt) REVERT: a 185 ILE cc_start: 0.8697 (mm) cc_final: 0.8414 (mm) REVERT: a 199 THR cc_start: 0.8548 (p) cc_final: 0.8321 (t) REVERT: a 205 LEU cc_start: 0.8596 (mt) cc_final: 0.8187 (mt) REVERT: a 214 LEU cc_start: 0.7889 (mt) cc_final: 0.7608 (mt) REVERT: b 1 MET cc_start: 0.3121 (ttt) cc_final: 0.2425 (ttt) REVERT: b 92 VAL cc_start: 0.8761 (p) cc_final: 0.8521 (p) REVERT: b 96 SER cc_start: 0.8440 (m) cc_final: 0.8110 (t) REVERT: b 109 LEU cc_start: 0.7606 (tp) cc_final: 0.6854 (tp) REVERT: b 111 VAL cc_start: 0.8323 (t) cc_final: 0.8090 (t) REVERT: b 117 ILE cc_start: 0.8827 (mt) cc_final: 0.8545 (mt) REVERT: b 145 PHE cc_start: 0.9187 (m-80) cc_final: 0.8856 (m-10) REVERT: b 181 ASP cc_start: 0.6968 (p0) cc_final: 0.5559 (p0) REVERT: b 193 LEU cc_start: 0.7636 (mt) cc_final: 0.7079 (mt) REVERT: b 197 LYS cc_start: 0.6302 (mmtm) cc_final: 0.5351 (tppt) REVERT: b 204 PHE cc_start: 0.6543 (m-80) cc_final: 0.6126 (m-80) REVERT: b 218 ASN cc_start: 0.8207 (t0) cc_final: 0.7597 (t0) REVERT: b 222 LEU cc_start: 0.8930 (tp) cc_final: 0.8685 (tp) REVERT: b 246 ARG cc_start: 0.7329 (mmt-90) cc_final: 0.7125 (tpp80) REVERT: c 17 ARG cc_start: 0.2310 (ttt180) cc_final: 0.1431 (ttt180) REVERT: c 18 LEU cc_start: 0.7357 (mt) cc_final: 0.6972 (mt) REVERT: c 22 GLU cc_start: 0.5349 (mm-30) cc_final: 0.5048 (mm-30) REVERT: c 23 TYR cc_start: 0.8492 (m-10) cc_final: 0.7999 (m-80) REVERT: c 25 LEU cc_start: 0.8487 (mt) cc_final: 0.8185 (mt) REVERT: c 108 GLU cc_start: 0.6802 (tm-30) cc_final: 0.6509 (tm-30) REVERT: c 109 ILE cc_start: 0.8381 (mt) cc_final: 0.7951 (mm) REVERT: c 132 VAL cc_start: 0.8217 (t) cc_final: 0.7914 (t) REVERT: c 201 ASP cc_start: 0.8012 (p0) cc_final: 0.7524 (p0) REVERT: c 234 ILE cc_start: 0.8636 (pt) cc_final: 0.8347 (pt) REVERT: d 11 PRO cc_start: 0.7559 (Cg_exo) cc_final: 0.6375 (Cg_endo) REVERT: d 22 LEU cc_start: 0.9166 (mm) cc_final: 0.8889 (mm) REVERT: d 27 ARG cc_start: 0.7510 (mtm110) cc_final: 0.7295 (ptt90) REVERT: d 97 THR cc_start: 0.9335 (p) cc_final: 0.8987 (m) REVERT: d 110 TYR cc_start: 0.7821 (t80) cc_final: 0.7128 (t80) REVERT: d 140 ASP cc_start: 0.6618 (m-30) cc_final: 0.5987 (m-30) REVERT: d 147 GLN cc_start: 0.6917 (pp30) cc_final: 0.6507 (pp30) REVERT: e 18 TYR cc_start: 0.8932 (m-10) cc_final: 0.8244 (m-10) REVERT: e 20 LEU cc_start: 0.7578 (mp) cc_final: 0.7303 (mp) REVERT: e 85 ARG cc_start: 0.8190 (ttm170) cc_final: 0.7874 (ttp-170) REVERT: e 100 ASN cc_start: 0.7854 (t0) cc_final: 0.7307 (t0) REVERT: e 159 TYR cc_start: 0.8049 (m-80) cc_final: 0.7793 (m-10) REVERT: e 162 LYS cc_start: 0.8929 (tptp) cc_final: 0.8704 (tptp) REVERT: e 237 GLU cc_start: 0.7015 (pp20) cc_final: 0.6557 (tm-30) REVERT: f 20 GLN cc_start: 0.6671 (mp10) cc_final: 0.6449 (mp10) REVERT: f 44 VAL cc_start: 0.8078 (t) cc_final: 0.7706 (t) REVERT: f 66 ASP cc_start: 0.7610 (t70) cc_final: 0.7333 (t70) REVERT: f 84 SER cc_start: 0.8739 (p) cc_final: 0.8524 (p) REVERT: f 96 LEU cc_start: 0.8752 (mt) cc_final: 0.8421 (mt) REVERT: f 99 ASN cc_start: 0.8062 (t0) cc_final: 0.7612 (t0) REVERT: f 109 HIS cc_start: 0.7399 (m90) cc_final: 0.6808 (m-70) REVERT: f 146 PHE cc_start: 0.7301 (t80) cc_final: 0.6978 (t80) REVERT: f 152 VAL cc_start: 0.8303 (m) cc_final: 0.8085 (m) REVERT: f 160 ILE cc_start: 0.8704 (pt) cc_final: 0.8286 (pt) REVERT: f 172 GLU cc_start: 0.7578 (mm-30) cc_final: 0.6844 (mm-30) REVERT: f 194 GLU cc_start: 0.6920 (pt0) cc_final: 0.6536 (pt0) REVERT: f 218 ASP cc_start: 0.6933 (p0) cc_final: 0.6729 (p0) REVERT: g 54 LEU cc_start: 0.7525 (mm) cc_final: 0.7273 (mm) REVERT: g 147 LEU cc_start: 0.8355 (tp) cc_final: 0.8085 (tp) REVERT: g 197 TYR cc_start: 0.6401 (m-10) cc_final: 0.6198 (m-10) REVERT: h 22 THR cc_start: 0.7481 (m) cc_final: 0.7151 (m) REVERT: h 39 ASP cc_start: 0.7386 (m-30) cc_final: 0.6849 (m-30) REVERT: h 52 THR cc_start: 0.9051 (p) cc_final: 0.8336 (t) REVERT: h 53 GLN cc_start: 0.9068 (mt0) cc_final: 0.8133 (mm-40) REVERT: h 57 ASP cc_start: 0.7067 (m-30) cc_final: 0.6821 (m-30) REVERT: h 59 VAL cc_start: 0.9416 (t) cc_final: 0.9155 (t) REVERT: h 89 ASN cc_start: 0.7538 (p0) cc_final: 0.7243 (p0) REVERT: h 159 LEU cc_start: 0.8379 (mt) cc_final: 0.8076 (mt) REVERT: h 191 ASP cc_start: 0.8267 (m-30) cc_final: 0.8007 (m-30) REVERT: i 65 LEU cc_start: 0.8833 (tp) cc_final: 0.8442 (tp) REVERT: i 68 LEU cc_start: 0.8480 (mp) cc_final: 0.8241 (mp) REVERT: i 69 TYR cc_start: 0.8538 (t80) cc_final: 0.8301 (t80) REVERT: i 82 MET cc_start: 0.5803 (ttm) cc_final: 0.5204 (ttm) REVERT: i 85 GLN cc_start: 0.7141 (tp40) cc_final: 0.6536 (mm-40) REVERT: i 97 TYR cc_start: 0.8676 (m-80) cc_final: 0.7932 (m-10) REVERT: i 114 HIS cc_start: 0.7076 (m-70) cc_final: 0.6457 (m90) REVERT: i 124 TYR cc_start: 0.8108 (p90) cc_final: 0.7775 (p90) REVERT: i 139 GLU cc_start: 0.8069 (mm-30) cc_final: 0.6766 (mm-30) REVERT: i 157 ASP cc_start: 0.7138 (m-30) cc_final: 0.6477 (m-30) REVERT: i 172 ASN cc_start: 0.6795 (m-40) cc_final: 0.6533 (m110) REVERT: j 15 THR cc_start: 0.8566 (t) cc_final: 0.8347 (t) REVERT: j 49 PHE cc_start: 0.7861 (m-80) cc_final: 0.7634 (m-80) REVERT: j 50 LEU cc_start: 0.8069 (tp) cc_final: 0.7845 (tp) REVERT: j 62 LEU cc_start: 0.8458 (tp) cc_final: 0.7576 (tp) REVERT: j 65 MET cc_start: 0.6981 (tpp) cc_final: 0.6159 (tpp) REVERT: j 66 PHE cc_start: 0.8191 (m-80) cc_final: 0.7633 (m-80) REVERT: j 85 THR cc_start: 0.8360 (p) cc_final: 0.8022 (p) REVERT: j 124 ASP cc_start: 0.8895 (p0) cc_final: 0.8609 (p0) REVERT: j 126 ILE cc_start: 0.9084 (mm) cc_final: 0.8853 (mm) REVERT: j 149 CYS cc_start: 0.6000 (m) cc_final: 0.5786 (m) REVERT: j 158 GLU cc_start: 0.7346 (pp20) cc_final: 0.7133 (pp20) REVERT: j 161 ASP cc_start: 0.6585 (t0) cc_final: 0.5655 (t0) REVERT: j 165 THR cc_start: 0.8698 (p) cc_final: 0.8249 (t) REVERT: j 166 ILE cc_start: 0.8654 (tt) cc_final: 0.8363 (tt) REVERT: k 42 THR cc_start: 0.6480 (p) cc_final: 0.6254 (p) REVERT: k 46 PHE cc_start: 0.8440 (p90) cc_final: 0.7987 (p90) REVERT: k 53 THR cc_start: 0.8725 (p) cc_final: 0.7558 (p) REVERT: k 117 TYR cc_start: 0.8526 (m-80) cc_final: 0.8266 (m-80) REVERT: k 125 LYS cc_start: 0.8375 (ttpp) cc_final: 0.7840 (ptmm) REVERT: l 4 LEU cc_start: 0.9039 (pp) cc_final: 0.8693 (pp) REVERT: l 28 SER cc_start: 0.8738 (t) cc_final: 0.7338 (m) REVERT: l 35 ILE cc_start: 0.9260 (mp) cc_final: 0.8974 (mp) REVERT: l 53 GLN cc_start: 0.8133 (tt0) cc_final: 0.7109 (tt0) REVERT: l 61 SER cc_start: 0.9107 (p) cc_final: 0.8891 (p) REVERT: l 68 LEU cc_start: 0.8990 (mt) cc_final: 0.8635 (mt) REVERT: l 156 LEU cc_start: 0.9466 (tp) cc_final: 0.9213 (tt) REVERT: l 185 TRP cc_start: 0.8336 (p-90) cc_final: 0.8063 (p-90) REVERT: l 208 ASN cc_start: 0.8886 (m-40) cc_final: 0.8434 (p0) REVERT: m 18 GLU cc_start: 0.6065 (mm-30) cc_final: 0.4533 (mm-30) REVERT: m 81 ASP cc_start: 0.7155 (t0) cc_final: 0.6579 (t0) REVERT: m 114 LEU cc_start: 0.8801 (mt) cc_final: 0.8386 (tp) REVERT: m 124 SER cc_start: 0.8077 (t) cc_final: 0.7552 (t) REVERT: m 128 VAL cc_start: 0.8129 (t) cc_final: 0.7851 (p) REVERT: m 153 GLN cc_start: 0.8792 (mm-40) cc_final: 0.8486 (mp10) REVERT: m 156 PHE cc_start: 0.6580 (m-80) cc_final: 0.6341 (m-80) REVERT: m 170 LYS cc_start: 0.8427 (tmtt) cc_final: 0.8203 (tptm) REVERT: m 220 LYS cc_start: 0.8161 (ttmm) cc_final: 0.7549 (ttmt) REVERT: n 59 ASP cc_start: 0.8410 (m-30) cc_final: 0.7759 (m-30) REVERT: n 91 TYR cc_start: 0.8519 (m-10) cc_final: 0.7808 (m-80) REVERT: n 116 VAL cc_start: 0.8743 (m) cc_final: 0.8484 (m) REVERT: n 126 PHE cc_start: 0.7499 (t80) cc_final: 0.7207 (t80) REVERT: n 133 LEU cc_start: 0.8622 (mt) cc_final: 0.8352 (mt) REVERT: n 139 SER cc_start: 0.9353 (t) cc_final: 0.8767 (p) REVERT: A 46 SER cc_start: 0.7733 (p) cc_final: 0.7489 (p) REVERT: A 97 TYR cc_start: 0.7413 (t80) cc_final: 0.6886 (t80) REVERT: A 210 SER cc_start: 0.8030 (p) cc_final: 0.7736 (p) REVERT: B 22 ASP cc_start: 0.6147 (m-30) cc_final: 0.5806 (m-30) REVERT: B 40 THR cc_start: 0.8570 (p) cc_final: 0.8291 (t) REVERT: B 41 ASN cc_start: 0.7790 (p0) cc_final: 0.6969 (p0) REVERT: B 60 THR cc_start: 0.7109 (t) cc_final: 0.6609 (t) REVERT: B 78 MET cc_start: 0.6635 (OUTLIER) cc_final: 0.6200 (tmm) REVERT: B 224 TYR cc_start: 0.7737 (p90) cc_final: 0.6565 (p90) REVERT: C 19 TYR cc_start: 0.7349 (m-10) cc_final: 0.7130 (m-10) REVERT: C 33 THR cc_start: 0.7209 (p) cc_final: 0.6715 (p) REVERT: C 119 GLN cc_start: 0.8399 (tm130) cc_final: 0.7880 (tm-30) REVERT: C 182 ASP cc_start: 0.6754 (p0) cc_final: 0.6548 (p0) REVERT: D 30 CYS cc_start: 0.6111 (t) cc_final: 0.5500 (t) REVERT: D 52 LEU cc_start: 0.8009 (mt) cc_final: 0.7761 (mt) REVERT: D 90 GLU cc_start: 0.6920 (tp30) cc_final: 0.6563 (tp30) REVERT: D 110 TYR cc_start: 0.7839 (t80) cc_final: 0.7564 (t80) REVERT: D 132 LEU cc_start: 0.7939 (mt) cc_final: 0.7666 (mt) REVERT: D 162 ILE cc_start: 0.8214 (pt) cc_final: 0.7901 (pt) REVERT: D 168 THR cc_start: 0.7802 (p) cc_final: 0.7467 (p) REVERT: D 191 LYS cc_start: 0.8437 (tmtt) cc_final: 0.8049 (tmtt) REVERT: D 214 LYS cc_start: 0.8057 (tmtt) cc_final: 0.7722 (tmtt) REVERT: D 216 ASP cc_start: 0.7465 (p0) cc_final: 0.7242 (p0) REVERT: D 225 GLU cc_start: 0.7238 (pp20) cc_final: 0.6803 (pp20) REVERT: E 14 PHE cc_start: 0.5889 (m-80) cc_final: 0.5651 (m-10) REVERT: E 19 SER cc_start: 0.9125 (p) cc_final: 0.8859 (p) REVERT: E 20 LEU cc_start: 0.8273 (mt) cc_final: 0.7814 (mt) REVERT: E 42 VAL cc_start: 0.8994 (p) cc_final: 0.8734 (p) REVERT: E 45 ARG cc_start: 0.8331 (ptp-110) cc_final: 0.7832 (ptm160) REVERT: E 95 TYR cc_start: 0.7503 (m-10) cc_final: 0.7110 (m-10) REVERT: E 159 TYR cc_start: 0.7540 (m-80) cc_final: 0.7078 (m-80) REVERT: E 164 ILE cc_start: 0.8649 (pt) cc_final: 0.8371 (pt) REVERT: E 191 LEU cc_start: 0.8500 (tp) cc_final: 0.7904 (tp) REVERT: E 195 ILE cc_start: 0.8789 (mt) cc_final: 0.8461 (mt) REVERT: E 225 ASN cc_start: 0.7890 (t0) cc_final: 0.7603 (t0) REVERT: F 72 SER cc_start: 0.7313 (m) cc_final: 0.6996 (m) REVERT: F 119 THR cc_start: 0.7771 (p) cc_final: 0.7479 (p) REVERT: F 178 PHE cc_start: 0.7882 (p90) cc_final: 0.7396 (p90) REVERT: F 190 LYS cc_start: 0.8545 (tppt) cc_final: 0.8162 (tppp) REVERT: F 209 ASN cc_start: 0.6416 (m110) cc_final: 0.5771 (m110) REVERT: F 229 VAL cc_start: 0.5570 (m) cc_final: 0.5216 (m) REVERT: G 17 ASN cc_start: 0.8362 (t0) cc_final: 0.8149 (t0) REVERT: G 36 ILE cc_start: 0.8156 (mp) cc_final: 0.7898 (mp) REVERT: G 43 VAL cc_start: 0.8430 (t) cc_final: 0.8124 (t) REVERT: G 99 TYR cc_start: 0.8311 (m-80) cc_final: 0.7936 (m-80) REVERT: 1 17 ASP cc_start: 0.7456 (m-30) cc_final: 0.7239 (m-30) REVERT: 1 51 ASP cc_start: 0.8600 (m-30) cc_final: 0.7361 (m-30) REVERT: 1 85 LEU cc_start: 0.7608 (mm) cc_final: 0.7375 (mm) REVERT: 1 93 LEU cc_start: 0.7641 (mt) cc_final: 0.6787 (mt) REVERT: 1 102 TYR cc_start: 0.8190 (t80) cc_final: 0.7722 (t80) REVERT: 1 119 VAL cc_start: 0.9000 (m) cc_final: 0.8666 (m) REVERT: 1 142 PHE cc_start: 0.8547 (t80) cc_final: 0.8335 (t80) REVERT: 1 159 LEU cc_start: 0.8963 (mt) cc_final: 0.8531 (mt) REVERT: 1 177 VAL cc_start: 0.7518 (t) cc_final: 0.7281 (t) REVERT: 1 196 LEU cc_start: 0.7735 (tp) cc_final: 0.7462 (tp) REVERT: 2 13 VAL cc_start: 0.9188 (t) cc_final: 0.8949 (t) REVERT: 2 42 TRP cc_start: 0.7808 (m100) cc_final: 0.7466 (m-10) REVERT: 2 68 LEU cc_start: 0.8844 (mt) cc_final: 0.8564 (mt) REVERT: 2 70 THR cc_start: 0.8686 (p) cc_final: 0.8444 (p) REVERT: 2 77 VAL cc_start: 0.8429 (t) cc_final: 0.8199 (t) REVERT: 2 110 LEU cc_start: 0.8909 (tp) cc_final: 0.8461 (tp) REVERT: 2 113 ILE cc_start: 0.8324 (tt) cc_final: 0.8118 (tt) REVERT: 2 125 LEU cc_start: 0.8640 (mt) cc_final: 0.8152 (mt) REVERT: 2 135 MET cc_start: 0.7808 (tpp) cc_final: 0.7448 (tpp) REVERT: 2 139 GLU cc_start: 0.7541 (mm-30) cc_final: 0.6986 (mm-30) REVERT: 2 169 SER cc_start: 0.8879 (m) cc_final: 0.8458 (t) REVERT: 3 33 LEU cc_start: 0.8160 (tp) cc_final: 0.7836 (tp) REVERT: 3 39 PHE cc_start: 0.8666 (t80) cc_final: 0.7953 (t80) REVERT: 3 50 LEU cc_start: 0.8439 (tp) cc_final: 0.8184 (tp) REVERT: 3 66 PHE cc_start: 0.7841 (m-80) cc_final: 0.7615 (m-10) REVERT: 3 79 ARG cc_start: 0.6345 (ptt-90) cc_final: 0.5971 (ptt-90) REVERT: 3 107 VAL cc_start: 0.8984 (t) cc_final: 0.8720 (t) REVERT: 3 111 ILE cc_start: 0.8739 (mm) cc_final: 0.8495 (mm) REVERT: 3 123 PHE cc_start: 0.8395 (m-80) cc_final: 0.7888 (m-80) REVERT: 3 149 CYS cc_start: 0.6325 (m) cc_final: 0.5915 (m) REVERT: 3 152 LEU cc_start: 0.8560 (mt) cc_final: 0.8359 (mt) REVERT: 3 153 TYR cc_start: 0.8380 (t80) cc_final: 0.7635 (t80) REVERT: 3 162 LEU cc_start: 0.7749 (tp) cc_final: 0.7492 (tp) REVERT: 4 11 ASP cc_start: 0.6951 (p0) cc_final: 0.6160 (p0) REVERT: 4 46 PHE cc_start: 0.8362 (p90) cc_final: 0.7832 (p90) REVERT: 4 53 THR cc_start: 0.8986 (p) cc_final: 0.8148 (p) REVERT: 4 81 SER cc_start: 0.9033 (p) cc_final: 0.8186 (p) REVERT: 4 82 SER cc_start: 0.9008 (m) cc_final: 0.8717 (t) REVERT: 4 84 VAL cc_start: 0.9143 (t) cc_final: 0.8823 (p) REVERT: 4 101 ASN cc_start: 0.7622 (m-40) cc_final: 0.7233 (m-40) REVERT: 4 117 TYR cc_start: 0.6695 (m-80) cc_final: 0.6308 (m-80) REVERT: 4 119 ILE cc_start: 0.8769 (mt) cc_final: 0.8522 (mt) REVERT: 4 142 SER cc_start: 0.9235 (p) cc_final: 0.8992 (p) REVERT: 4 166 GLN cc_start: 0.8380 (mm110) cc_final: 0.7422 (mm-40) REVERT: 5 35 ILE cc_start: 0.9033 (mp) cc_final: 0.8831 (mp) REVERT: 5 51 ASP cc_start: 0.8489 (m-30) cc_final: 0.8243 (m-30) REVERT: 5 70 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7255 (mm-30) REVERT: 5 120 THR cc_start: 0.6483 (p) cc_final: 0.6253 (p) REVERT: 5 159 ARG cc_start: 0.8455 (tpt90) cc_final: 0.7895 (mmm160) REVERT: 5 197 PHE cc_start: 0.7349 (t80) cc_final: 0.6897 (t80) REVERT: 6 38 ARG cc_start: 0.8137 (ttm-80) cc_final: 0.6714 (ttm-80) REVERT: 6 93 ILE cc_start: 0.8642 (mt) cc_final: 0.7911 (mt) REVERT: 6 106 TYR cc_start: 0.7364 (m-80) cc_final: 0.6612 (m-80) REVERT: 6 109 THR cc_start: 0.8054 (m) cc_final: 0.7808 (m) REVERT: 6 126 ASP cc_start: 0.7460 (t0) cc_final: 0.6775 (t0) REVERT: 6 156 PHE cc_start: 0.8263 (m-80) cc_final: 0.8001 (m-80) REVERT: 6 187 SER cc_start: 0.8482 (p) cc_final: 0.8091 (p) REVERT: 6 192 THR cc_start: 0.9115 (p) cc_final: 0.8692 (t) REVERT: 7 15 LYS cc_start: 0.8559 (mttt) cc_final: 0.7775 (mttm) REVERT: 7 61 GLN cc_start: 0.8435 (mt0) cc_final: 0.7909 (mt0) REVERT: 7 63 ILE cc_start: 0.9065 (mm) cc_final: 0.8792 (mm) REVERT: 7 105 SER cc_start: 0.9270 (m) cc_final: 0.8954 (t) REVERT: 7 110 LEU cc_start: 0.8674 (mt) cc_final: 0.8405 (mt) REVERT: 7 138 SER cc_start: 0.8923 (t) cc_final: 0.8577 (t) REVERT: 7 162 GLU cc_start: 0.7389 (mp0) cc_final: 0.6747 (mm-30) REVERT: 7 215 GLU cc_start: 0.7392 (mp0) cc_final: 0.7176 (mp0) REVERT: 7 223 LYS cc_start: 0.8285 (pttt) cc_final: 0.8076 (pttp) REVERT: H 166 THR cc_start: 0.8292 (p) cc_final: 0.7711 (p) REVERT: H 186 PRO cc_start: 0.7255 (Cg_exo) cc_final: 0.6939 (Cg_endo) REVERT: H 209 SER cc_start: 0.7448 (m) cc_final: 0.7246 (m) REVERT: H 216 ASP cc_start: 0.7475 (p0) cc_final: 0.6803 (p0) REVERT: H 270 THR cc_start: 0.6327 (p) cc_final: 0.6050 (p) REVERT: H 290 MET cc_start: 0.5477 (mtm) cc_final: 0.5224 (mtm) REVERT: H 338 THR cc_start: 0.7751 (p) cc_final: 0.7070 (t) REVERT: H 410 LEU cc_start: 0.8070 (mt) cc_final: 0.7707 (mt) REVERT: I 58 LYS cc_start: 0.6137 (mttt) cc_final: 0.5069 (tptm) REVERT: I 66 LYS cc_start: 0.5206 (mtpt) cc_final: 0.4961 (mtpt) REVERT: I 70 LEU cc_start: 0.6441 (mt) cc_final: 0.6153 (tp) REVERT: I 115 ASP cc_start: 0.5734 (p0) cc_final: 0.4646 (t0) REVERT: I 125 MET cc_start: 0.7366 (tmm) cc_final: 0.7138 (tmm) REVERT: I 267 ILE cc_start: 0.8533 (mt) cc_final: 0.8282 (mt) REVERT: I 302 ILE cc_start: 0.8629 (mt) cc_final: 0.7486 (mt) REVERT: I 303 GLN cc_start: 0.8382 (tt0) cc_final: 0.7804 (pp30) REVERT: I 354 ASP cc_start: 0.5391 (p0) cc_final: 0.4979 (p0) REVERT: I 358 LYS cc_start: 0.6990 (mtmt) cc_final: 0.6552 (mtpt) REVERT: K 54 LEU cc_start: 0.7304 (mm) cc_final: 0.6869 (mt) REVERT: K 65 GLU cc_start: 0.6504 (tm-30) cc_final: 0.6294 (tm-30) REVERT: K 79 LEU cc_start: 0.7630 (tp) cc_final: 0.6962 (tp) REVERT: K 86 VAL cc_start: 0.8079 (p) cc_final: 0.7432 (p) REVERT: K 88 ARG cc_start: 0.5074 (ttt180) cc_final: 0.3949 (ttt-90) REVERT: K 136 SER cc_start: 0.6859 (t) cc_final: 0.6211 (t) REVERT: K 264 ASN cc_start: 0.6055 (p0) cc_final: 0.5824 (p0) REVERT: L 205 GLU cc_start: 0.5488 (tp30) cc_final: 0.4930 (tp30) REVERT: L 334 ASP cc_start: 0.7323 (t70) cc_final: 0.7072 (t0) REVERT: M 349 PHE cc_start: 0.5179 (m-80) cc_final: 0.4830 (m-80) REVERT: J 32 LEU cc_start: 0.5942 (mt) cc_final: 0.5222 (mt) REVERT: J 34 ILE cc_start: 0.7017 (mm) cc_final: 0.6679 (tp) REVERT: J 55 VAL cc_start: 0.8096 (p) cc_final: 0.7858 (p) REVERT: J 60 ASP cc_start: 0.6246 (p0) cc_final: 0.5632 (p0) REVERT: J 158 LYS cc_start: 0.7381 (mptt) cc_final: 0.7160 (mptt) REVERT: J 272 MET cc_start: 0.5018 (mtp) cc_final: 0.4741 (mtp) REVERT: J 276 LEU cc_start: 0.5713 (mm) cc_final: 0.5438 (mm) REVERT: J 370 LEU cc_start: 0.6807 (tp) cc_final: 0.6379 (tp) outliers start: 9 outliers final: 0 residues processed: 4091 average time/residue: 0.6848 time to fit residues: 4699.1595 Evaluate side-chains 3410 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3409 time to evaluate : 5.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 769 optimal weight: 0.9990 chunk 585 optimal weight: 10.0000 chunk 404 optimal weight: 7.9990 chunk 86 optimal weight: 3.9990 chunk 371 optimal weight: 6.9990 chunk 522 optimal weight: 7.9990 chunk 781 optimal weight: 8.9990 chunk 827 optimal weight: 0.9980 chunk 408 optimal weight: 7.9990 chunk 740 optimal weight: 2.9990 chunk 222 optimal weight: 0.8980 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 47 GLN ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 241 GLN c 58 GLN ** c 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 17 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 207 ASN ** d 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 172 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 151 ASN ** f 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 195 GLN i 30 ASN i 165 ASN i 172 ASN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 112 ASN ** k 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 89 GLN m 95 HIS ** m 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 197 GLN ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 149 HIS n 213 GLN ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 83 ASN ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 175 ASN C 20 GLN ** C 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 106 GLN ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 142 HIS ** G 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 83 HIS G 114 GLN ** G 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 61 GLN 4 63 ASN 6 8 ASN 6 92 ASN ** 6 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 74 ASN I 150 HIS I 239 GLN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7081 moved from start: 0.6296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 69044 Z= 0.245 Angle : 0.685 14.222 93318 Z= 0.357 Chirality : 0.046 0.337 10539 Planarity : 0.005 0.083 12050 Dihedral : 6.661 86.897 9635 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 13.96 Ramachandran Plot: Outliers : 0.22 % Allowed : 3.73 % Favored : 96.05 % Rotamer: Outliers : 0.10 % Allowed : 2.97 % Favored : 96.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.67 (0.09), residues: 8602 helix: 0.21 (0.09), residues: 3167 sheet: -0.14 (0.12), residues: 1785 loop : -1.10 (0.10), residues: 3650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP i 42 HIS 0.011 0.001 HIS a 200 PHE 0.037 0.002 PHE H 271 TYR 0.033 0.002 TYR A 21 ARG 0.012 0.001 ARG 7 193 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3932 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 3925 time to evaluate : 5.860 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 4 ASP cc_start: 0.8124 (p0) cc_final: 0.7815 (p0) REVERT: a 8 THR cc_start: 0.8037 (p) cc_final: 0.7667 (p) REVERT: a 19 VAL cc_start: 0.8832 (t) cc_final: 0.8592 (t) REVERT: a 27 ASN cc_start: 0.8163 (m-40) cc_final: 0.7850 (m-40) REVERT: a 40 ASP cc_start: 0.7500 (p0) cc_final: 0.7185 (p0) REVERT: a 69 THR cc_start: 0.7364 (p) cc_final: 0.7132 (p) REVERT: a 97 TYR cc_start: 0.8804 (t80) cc_final: 0.8366 (t80) REVERT: a 205 LEU cc_start: 0.8442 (mt) cc_final: 0.7921 (mt) REVERT: a 214 LEU cc_start: 0.7722 (mt) cc_final: 0.7442 (mt) REVERT: b 96 SER cc_start: 0.8526 (m) cc_final: 0.8142 (t) REVERT: b 109 LEU cc_start: 0.7448 (tp) cc_final: 0.6706 (tp) REVERT: b 111 VAL cc_start: 0.8495 (t) cc_final: 0.8294 (t) REVERT: b 117 ILE cc_start: 0.8921 (mt) cc_final: 0.8687 (mt) REVERT: b 145 PHE cc_start: 0.9150 (m-80) cc_final: 0.8884 (m-10) REVERT: b 181 ASP cc_start: 0.6936 (p0) cc_final: 0.5343 (p0) REVERT: b 205 ASN cc_start: 0.8251 (p0) cc_final: 0.8031 (p0) REVERT: b 218 ASN cc_start: 0.8214 (t0) cc_final: 0.7572 (t0) REVERT: b 221 LEU cc_start: 0.8643 (mt) cc_final: 0.8442 (mt) REVERT: b 222 LEU cc_start: 0.8960 (tp) cc_final: 0.8759 (tp) REVERT: c 17 ARG cc_start: 0.2718 (ttt180) cc_final: 0.2363 (ttt180) REVERT: c 18 LEU cc_start: 0.7495 (mt) cc_final: 0.7048 (mt) REVERT: c 22 GLU cc_start: 0.5431 (mm-30) cc_final: 0.5089 (mm-30) REVERT: c 25 LEU cc_start: 0.8473 (mt) cc_final: 0.8223 (mt) REVERT: c 57 GLU cc_start: 0.5567 (pp20) cc_final: 0.4742 (pp20) REVERT: c 108 GLU cc_start: 0.6635 (tm-30) cc_final: 0.6407 (tm-30) REVERT: c 109 ILE cc_start: 0.8472 (mt) cc_final: 0.7784 (mp) REVERT: c 132 VAL cc_start: 0.8311 (t) cc_final: 0.8094 (t) REVERT: c 149 THR cc_start: 0.7112 (t) cc_final: 0.6821 (t) REVERT: c 191 LEU cc_start: 0.7733 (pp) cc_final: 0.7469 (pp) REVERT: c 201 ASP cc_start: 0.8300 (p0) cc_final: 0.7630 (p0) REVERT: d 11 PRO cc_start: 0.7632 (Cg_exo) cc_final: 0.6347 (Cg_endo) REVERT: d 20 TYR cc_start: 0.8750 (m-10) cc_final: 0.8369 (m-10) REVERT: d 27 ARG cc_start: 0.7777 (mtm110) cc_final: 0.7487 (ptt90) REVERT: d 57 ILE cc_start: 0.8518 (mm) cc_final: 0.7851 (tp) REVERT: d 97 THR cc_start: 0.9326 (p) cc_final: 0.9064 (m) REVERT: d 99 GLU cc_start: 0.6918 (tt0) cc_final: 0.6626 (tt0) REVERT: d 140 ASP cc_start: 0.7045 (m-30) cc_final: 0.6306 (m-30) REVERT: e 14 PHE cc_start: 0.6839 (m-10) cc_final: 0.6276 (m-10) REVERT: e 18 TYR cc_start: 0.8873 (m-10) cc_final: 0.8108 (m-10) REVERT: e 20 LEU cc_start: 0.7557 (mp) cc_final: 0.7319 (mp) REVERT: e 106 GLN cc_start: 0.6586 (tp40) cc_final: 0.5804 (tp40) REVERT: e 115 PHE cc_start: 0.7488 (p90) cc_final: 0.7202 (p90) REVERT: e 143 ASP cc_start: 0.5477 (m-30) cc_final: 0.5195 (m-30) REVERT: e 159 TYR cc_start: 0.7998 (m-80) cc_final: 0.7789 (m-10) REVERT: e 237 GLU cc_start: 0.6661 (pp20) cc_final: 0.5920 (tm-30) REVERT: f 58 TYR cc_start: 0.7286 (m-80) cc_final: 0.7013 (m-80) REVERT: f 84 SER cc_start: 0.8739 (p) cc_final: 0.8503 (p) REVERT: f 96 LEU cc_start: 0.8929 (mt) cc_final: 0.8657 (mt) REVERT: f 99 ASN cc_start: 0.8079 (t0) cc_final: 0.7625 (t0) REVERT: f 109 HIS cc_start: 0.7461 (m90) cc_final: 0.7032 (m-70) REVERT: f 110 LEU cc_start: 0.8914 (mt) cc_final: 0.8299 (mt) REVERT: f 160 ILE cc_start: 0.8644 (pt) cc_final: 0.8370 (pt) REVERT: f 172 GLU cc_start: 0.7412 (mm-30) cc_final: 0.6992 (mm-30) REVERT: f 179 ILE cc_start: 0.8658 (mt) cc_final: 0.8352 (mm) REVERT: g 25 LYS cc_start: 0.8141 (pttm) cc_final: 0.7820 (ptmt) REVERT: g 54 LEU cc_start: 0.7591 (mm) cc_final: 0.7284 (mm) REVERT: g 80 ASP cc_start: 0.7389 (t0) cc_final: 0.7115 (t0) REVERT: g 90 GLU cc_start: 0.6622 (tt0) cc_final: 0.6341 (tt0) REVERT: g 99 TYR cc_start: 0.8005 (m-80) cc_final: 0.7654 (m-10) REVERT: g 112 LEU cc_start: 0.9065 (mt) cc_final: 0.8755 (mm) REVERT: g 117 GLN cc_start: 0.8191 (tm-30) cc_final: 0.7833 (tm-30) REVERT: g 147 LEU cc_start: 0.8167 (tp) cc_final: 0.7935 (tp) REVERT: g 172 LEU cc_start: 0.8134 (mm) cc_final: 0.7920 (mm) REVERT: g 236 ILE cc_start: 0.8189 (tp) cc_final: 0.7972 (tp) REVERT: h 2 SER cc_start: 0.7941 (m) cc_final: 0.7615 (m) REVERT: h 7 THR cc_start: 0.8697 (p) cc_final: 0.8452 (p) REVERT: h 25 TYR cc_start: 0.7702 (t80) cc_final: 0.7240 (t80) REVERT: h 31 THR cc_start: 0.8213 (m) cc_final: 0.7799 (m) REVERT: h 34 LEU cc_start: 0.8505 (mt) cc_final: 0.8295 (mt) REVERT: h 52 THR cc_start: 0.8926 (p) cc_final: 0.8269 (t) REVERT: h 59 VAL cc_start: 0.9329 (t) cc_final: 0.9061 (t) REVERT: h 144 GLU cc_start: 0.7783 (tp30) cc_final: 0.7424 (tp30) REVERT: i 65 LEU cc_start: 0.8716 (tp) cc_final: 0.8467 (tp) REVERT: i 68 LEU cc_start: 0.8454 (mp) cc_final: 0.8189 (mp) REVERT: i 98 LEU cc_start: 0.8736 (mt) cc_final: 0.8446 (mt) REVERT: i 124 TYR cc_start: 0.8212 (p90) cc_final: 0.7972 (p90) REVERT: i 125 LEU cc_start: 0.8868 (mt) cc_final: 0.8621 (mt) REVERT: i 139 GLU cc_start: 0.7917 (mm-30) cc_final: 0.6648 (mm-30) REVERT: i 147 THR cc_start: 0.8485 (p) cc_final: 0.8261 (p) REVERT: i 157 ASP cc_start: 0.7163 (m-30) cc_final: 0.6580 (m-30) REVERT: i 165 ASN cc_start: 0.9057 (m110) cc_final: 0.8846 (m-40) REVERT: i 172 ASN cc_start: 0.6797 (m110) cc_final: 0.6572 (m110) REVERT: j 50 LEU cc_start: 0.7981 (tp) cc_final: 0.7727 (tp) REVERT: j 62 LEU cc_start: 0.8494 (tp) cc_final: 0.7543 (tp) REVERT: j 63 ASN cc_start: 0.8436 (t0) cc_final: 0.7961 (t0) REVERT: j 65 MET cc_start: 0.6785 (tpp) cc_final: 0.6262 (tpp) REVERT: j 66 PHE cc_start: 0.8032 (m-80) cc_final: 0.7610 (m-80) REVERT: j 70 THR cc_start: 0.9521 (p) cc_final: 0.9095 (t) REVERT: j 85 THR cc_start: 0.8242 (p) cc_final: 0.7947 (p) REVERT: j 124 ASP cc_start: 0.8728 (p0) cc_final: 0.8488 (p0) REVERT: j 126 ILE cc_start: 0.9052 (mm) cc_final: 0.8850 (mm) REVERT: j 157 LEU cc_start: 0.7844 (tp) cc_final: 0.7356 (mt) REVERT: j 164 GLU cc_start: 0.7656 (tp30) cc_final: 0.6943 (tp30) REVERT: j 165 THR cc_start: 0.8646 (p) cc_final: 0.8203 (t) REVERT: j 166 ILE cc_start: 0.8682 (tt) cc_final: 0.8454 (tt) REVERT: j 171 LEU cc_start: 0.8653 (mp) cc_final: 0.8358 (mp) REVERT: k 42 THR cc_start: 0.6583 (p) cc_final: 0.6375 (p) REVERT: k 46 PHE cc_start: 0.8502 (p90) cc_final: 0.8031 (p90) REVERT: k 53 THR cc_start: 0.8853 (p) cc_final: 0.7685 (p) REVERT: k 125 LYS cc_start: 0.8339 (ttpp) cc_final: 0.7787 (pttp) REVERT: k 141 PHE cc_start: 0.8228 (m-10) cc_final: 0.7985 (m-80) REVERT: l 4 LEU cc_start: 0.9034 (pp) cc_final: 0.8713 (pp) REVERT: l 28 SER cc_start: 0.8482 (t) cc_final: 0.7660 (m) REVERT: l 51 ASP cc_start: 0.7079 (m-30) cc_final: 0.6871 (m-30) REVERT: l 61 SER cc_start: 0.9128 (p) cc_final: 0.8877 (p) REVERT: l 65 LEU cc_start: 0.8969 (tp) cc_final: 0.8181 (tp) REVERT: l 99 THR cc_start: 0.7291 (m) cc_final: 0.7070 (m) REVERT: l 113 TYR cc_start: 0.8277 (m-80) cc_final: 0.7962 (m-10) REVERT: l 134 THR cc_start: 0.9441 (t) cc_final: 0.9129 (t) REVERT: l 167 ARG cc_start: 0.8228 (mmt90) cc_final: 0.7965 (mmm-85) REVERT: m 12 ILE cc_start: 0.9199 (pt) cc_final: 0.8992 (pt) REVERT: m 55 ASN cc_start: 0.8546 (t0) cc_final: 0.8304 (t0) REVERT: m 81 ASP cc_start: 0.7012 (t0) cc_final: 0.6406 (t0) REVERT: m 114 LEU cc_start: 0.8818 (mt) cc_final: 0.8341 (tp) REVERT: m 147 MET cc_start: 0.7592 (ppp) cc_final: 0.6799 (ppp) REVERT: m 153 GLN cc_start: 0.8756 (mm-40) cc_final: 0.8276 (mm-40) REVERT: m 170 LYS cc_start: 0.8483 (tmtt) cc_final: 0.8030 (tptm) REVERT: m 186 ASP cc_start: 0.7468 (m-30) cc_final: 0.6972 (m-30) REVERT: m 204 ILE cc_start: 0.8318 (mt) cc_final: 0.8013 (mt) REVERT: m 220 LYS cc_start: 0.7550 (ttmm) cc_final: 0.7340 (ttmm) REVERT: n 15 LYS cc_start: 0.7926 (tttp) cc_final: 0.7720 (tttp) REVERT: n 60 MET cc_start: 0.7534 (ttp) cc_final: 0.6882 (tmm) REVERT: n 88 GLU cc_start: 0.6591 (mm-30) cc_final: 0.6183 (mm-30) REVERT: n 91 TYR cc_start: 0.8483 (m-10) cc_final: 0.7648 (m-80) REVERT: n 139 SER cc_start: 0.9370 (t) cc_final: 0.8683 (p) REVERT: n 142 LEU cc_start: 0.9052 (mt) cc_final: 0.8768 (mt) REVERT: n 206 LEU cc_start: 0.8565 (tp) cc_final: 0.8324 (pt) REVERT: A 158 LYS cc_start: 0.8165 (mmmm) cc_final: 0.7046 (mmmm) REVERT: A 175 ASN cc_start: 0.7280 (m110) cc_final: 0.5695 (m110) REVERT: A 210 SER cc_start: 0.7766 (p) cc_final: 0.7435 (p) REVERT: A 216 VAL cc_start: 0.8224 (t) cc_final: 0.8002 (t) REVERT: A 231 ASN cc_start: 0.6215 (t0) cc_final: 0.5906 (t0) REVERT: B 40 THR cc_start: 0.8896 (p) cc_final: 0.8215 (t) REVERT: B 41 ASN cc_start: 0.8166 (p0) cc_final: 0.6682 (p0) REVERT: B 97 TYR cc_start: 0.6460 (t80) cc_final: 0.6160 (t80) REVERT: B 109 LEU cc_start: 0.7527 (mm) cc_final: 0.6810 (mm) REVERT: B 155 SER cc_start: 0.7360 (m) cc_final: 0.6234 (p) REVERT: B 208 THR cc_start: 0.6490 (t) cc_final: 0.5958 (t) REVERT: B 224 TYR cc_start: 0.7670 (p90) cc_final: 0.6611 (p90) REVERT: B 238 LEU cc_start: 0.8719 (mm) cc_final: 0.7984 (mm) REVERT: B 243 ILE cc_start: 0.7465 (mt) cc_final: 0.7196 (mt) REVERT: B 245 ASP cc_start: 0.6790 (p0) cc_final: 0.5569 (p0) REVERT: C 15 GLU cc_start: 0.7828 (pt0) cc_final: 0.5150 (pt0) REVERT: C 55 LEU cc_start: 0.7220 (mt) cc_final: 0.6999 (mt) REVERT: C 119 GLN cc_start: 0.8155 (tm-30) cc_final: 0.7861 (tm-30) REVERT: D 14 HIS cc_start: 0.6500 (t-90) cc_final: 0.5394 (t-90) REVERT: D 30 CYS cc_start: 0.5864 (t) cc_final: 0.5499 (t) REVERT: D 35 LYS cc_start: 0.8536 (tptp) cc_final: 0.8327 (tptt) REVERT: D 90 GLU cc_start: 0.6955 (tp30) cc_final: 0.6539 (tp30) REVERT: D 146 TYR cc_start: 0.6974 (m-10) cc_final: 0.6546 (m-10) REVERT: D 168 THR cc_start: 0.7797 (p) cc_final: 0.7332 (p) REVERT: D 191 LYS cc_start: 0.8565 (tmtt) cc_final: 0.8024 (tmtt) REVERT: D 219 ILE cc_start: 0.7837 (mp) cc_final: 0.7310 (mp) REVERT: D 225 GLU cc_start: 0.7469 (pp20) cc_final: 0.7022 (pp20) REVERT: E 20 LEU cc_start: 0.8214 (mt) cc_final: 0.7762 (mt) REVERT: E 45 ARG cc_start: 0.8478 (ptp-110) cc_final: 0.8205 (ptp-110) REVERT: E 59 ILE cc_start: 0.8718 (mp) cc_final: 0.8483 (mp) REVERT: E 85 ARG cc_start: 0.7968 (mmm-85) cc_final: 0.7687 (mmm-85) REVERT: E 96 ASP cc_start: 0.7458 (m-30) cc_final: 0.7096 (m-30) REVERT: E 155 THR cc_start: 0.9074 (p) cc_final: 0.8192 (p) REVERT: E 158 ARG cc_start: 0.8084 (ttt90) cc_final: 0.7737 (tpt-90) REVERT: E 190 LEU cc_start: 0.8316 (pp) cc_final: 0.7778 (pp) REVERT: E 195 ILE cc_start: 0.8661 (mt) cc_final: 0.8427 (mt) REVERT: F 34 THR cc_start: 0.5952 (p) cc_final: 0.5750 (p) REVERT: F 72 SER cc_start: 0.7178 (m) cc_final: 0.6886 (m) REVERT: F 173 ARG cc_start: 0.7145 (ptm-80) cc_final: 0.6847 (ptm-80) REVERT: F 178 PHE cc_start: 0.8011 (p90) cc_final: 0.7678 (p90) REVERT: F 179 ILE cc_start: 0.8084 (mt) cc_final: 0.7564 (mt) REVERT: F 209 ASN cc_start: 0.6669 (m110) cc_final: 0.6055 (m110) REVERT: G 16 ARG cc_start: 0.4281 (ptm-80) cc_final: 0.3563 (ptm-80) REVERT: G 43 VAL cc_start: 0.8686 (t) cc_final: 0.8223 (p) REVERT: G 44 PHE cc_start: 0.7285 (m-80) cc_final: 0.6948 (m-10) REVERT: G 99 TYR cc_start: 0.8336 (m-80) cc_final: 0.8099 (m-80) REVERT: G 147 LEU cc_start: 0.6319 (tp) cc_final: 0.6059 (tp) REVERT: G 156 TYR cc_start: 0.7022 (m-80) cc_final: 0.6580 (m-10) REVERT: G 189 VAL cc_start: 0.8395 (t) cc_final: 0.8059 (t) REVERT: G 223 LEU cc_start: 0.7542 (tp) cc_final: 0.6961 (tp) REVERT: 1 17 ASP cc_start: 0.7472 (m-30) cc_final: 0.7084 (m-30) REVERT: 1 51 ASP cc_start: 0.8504 (m-30) cc_final: 0.7095 (m-30) REVERT: 1 93 LEU cc_start: 0.7706 (mt) cc_final: 0.6768 (mt) REVERT: 1 102 TYR cc_start: 0.8224 (t80) cc_final: 0.7732 (t80) REVERT: 1 137 TYR cc_start: 0.8166 (t80) cc_final: 0.7802 (t80) REVERT: 1 142 PHE cc_start: 0.8567 (t80) cc_final: 0.8307 (t80) REVERT: 1 159 LEU cc_start: 0.8478 (mt) cc_final: 0.8247 (mt) REVERT: 1 161 GLN cc_start: 0.9028 (mm-40) cc_final: 0.8768 (mm-40) REVERT: 1 174 ARG cc_start: 0.7884 (mtt-85) cc_final: 0.7593 (mtt-85) REVERT: 1 196 LEU cc_start: 0.7776 (tp) cc_final: 0.7499 (tp) REVERT: 2 13 VAL cc_start: 0.9148 (t) cc_final: 0.8797 (t) REVERT: 2 42 TRP cc_start: 0.8025 (m100) cc_final: 0.7641 (m-10) REVERT: 2 51 ASP cc_start: 0.8095 (m-30) cc_final: 0.7885 (m-30) REVERT: 2 68 LEU cc_start: 0.8932 (mt) cc_final: 0.8585 (mt) REVERT: 2 99 ILE cc_start: 0.8644 (mm) cc_final: 0.8412 (mm) REVERT: 2 110 LEU cc_start: 0.8727 (tp) cc_final: 0.8324 (tp) REVERT: 2 125 LEU cc_start: 0.8710 (mt) cc_final: 0.8103 (mt) REVERT: 2 139 GLU cc_start: 0.7477 (mm-30) cc_final: 0.6867 (mm-30) REVERT: 2 157 ASP cc_start: 0.7347 (t70) cc_final: 0.7062 (t70) REVERT: 2 169 SER cc_start: 0.9053 (m) cc_final: 0.8432 (t) REVERT: 2 205 PHE cc_start: 0.7898 (m-10) cc_final: 0.7687 (m-10) REVERT: 3 28 LEU cc_start: 0.8712 (tp) cc_final: 0.8301 (tp) REVERT: 3 33 LEU cc_start: 0.8374 (tp) cc_final: 0.8124 (tp) REVERT: 3 39 PHE cc_start: 0.8610 (t80) cc_final: 0.8054 (t80) REVERT: 3 50 LEU cc_start: 0.8428 (tp) cc_final: 0.8224 (tp) REVERT: 3 79 ARG cc_start: 0.5946 (ptt-90) cc_final: 0.5593 (ptt-90) REVERT: 3 119 PHE cc_start: 0.8407 (t80) cc_final: 0.8196 (t80) REVERT: 3 123 PHE cc_start: 0.8400 (m-80) cc_final: 0.8021 (m-80) REVERT: 3 149 CYS cc_start: 0.6701 (m) cc_final: 0.6291 (m) REVERT: 3 157 LEU cc_start: 0.7990 (mm) cc_final: 0.6419 (mm) REVERT: 3 163 PHE cc_start: 0.7997 (t80) cc_final: 0.7692 (t80) REVERT: 3 171 LEU cc_start: 0.8152 (mt) cc_final: 0.7812 (mt) REVERT: 4 8 ARG cc_start: 0.7237 (ptp-170) cc_final: 0.6979 (ptp-170) REVERT: 4 11 ASP cc_start: 0.6999 (p0) cc_final: 0.6235 (p0) REVERT: 4 33 ASP cc_start: 0.5822 (m-30) cc_final: 0.5597 (m-30) REVERT: 4 35 THR cc_start: 0.8111 (p) cc_final: 0.7783 (p) REVERT: 4 53 THR cc_start: 0.9154 (p) cc_final: 0.8926 (p) REVERT: 4 60 ILE cc_start: 0.8860 (mm) cc_final: 0.8577 (mm) REVERT: 4 81 SER cc_start: 0.9094 (p) cc_final: 0.8452 (p) REVERT: 4 82 SER cc_start: 0.9113 (m) cc_final: 0.8703 (t) REVERT: 4 125 LYS cc_start: 0.8577 (ttpt) cc_final: 0.8368 (ttpt) REVERT: 4 143 LEU cc_start: 0.8674 (mt) cc_final: 0.8474 (mt) REVERT: 4 166 GLN cc_start: 0.8328 (mm110) cc_final: 0.7509 (mm-40) REVERT: 5 4 LEU cc_start: 0.9344 (pp) cc_final: 0.9076 (pp) REVERT: 5 25 TRP cc_start: 0.8152 (t-100) cc_final: 0.7836 (t-100) REVERT: 5 51 ASP cc_start: 0.8472 (m-30) cc_final: 0.8153 (m-30) REVERT: 5 68 LEU cc_start: 0.8912 (mm) cc_final: 0.8596 (mm) REVERT: 5 122 LEU cc_start: 0.7881 (mt) cc_final: 0.7623 (mt) REVERT: 5 156 LEU cc_start: 0.9129 (tp) cc_final: 0.8909 (tp) REVERT: 5 159 ARG cc_start: 0.8521 (tpt90) cc_final: 0.7886 (mmm160) REVERT: 5 197 PHE cc_start: 0.7449 (t80) cc_final: 0.6947 (t80) REVERT: 5 199 LYS cc_start: 0.8275 (mttm) cc_final: 0.7914 (ttmm) REVERT: 6 64 LEU cc_start: 0.9048 (mt) cc_final: 0.8781 (tt) REVERT: 6 93 ILE cc_start: 0.8874 (mt) cc_final: 0.8477 (mt) REVERT: 6 106 TYR cc_start: 0.6831 (m-80) cc_final: 0.6459 (m-80) REVERT: 6 115 ASP cc_start: 0.7897 (p0) cc_final: 0.7544 (p0) REVERT: 6 126 ASP cc_start: 0.7600 (t0) cc_final: 0.6683 (t0) REVERT: 6 158 ASN cc_start: 0.9014 (m-40) cc_final: 0.8767 (m-40) REVERT: 6 192 THR cc_start: 0.9147 (p) cc_final: 0.8664 (t) REVERT: 6 210 ASP cc_start: 0.7180 (m-30) cc_final: 0.6730 (t70) REVERT: 7 15 LYS cc_start: 0.8662 (mttt) cc_final: 0.8018 (ttmt) REVERT: 7 36 PHE cc_start: 0.8316 (m-80) cc_final: 0.8070 (m-10) REVERT: 7 61 GLN cc_start: 0.8384 (mt0) cc_final: 0.7971 (mt0) REVERT: 7 105 SER cc_start: 0.9260 (m) cc_final: 0.8970 (t) REVERT: 7 138 SER cc_start: 0.8995 (t) cc_final: 0.8548 (t) REVERT: 7 150 MET cc_start: 0.7064 (mmm) cc_final: 0.6782 (mmm) REVERT: 7 192 SER cc_start: 0.8475 (p) cc_final: 0.8271 (p) REVERT: H 59 ILE cc_start: 0.6526 (pt) cc_final: 0.6041 (pt) REVERT: H 166 THR cc_start: 0.8269 (p) cc_final: 0.7931 (p) REVERT: H 186 PRO cc_start: 0.7104 (Cg_exo) cc_final: 0.6705 (Cg_endo) REVERT: H 216 ASP cc_start: 0.7430 (p0) cc_final: 0.6909 (p0) REVERT: H 290 MET cc_start: 0.5472 (mtm) cc_final: 0.4662 (mtm) REVERT: H 307 PHE cc_start: 0.5787 (t80) cc_final: 0.5157 (t80) REVERT: H 338 THR cc_start: 0.7449 (p) cc_final: 0.6988 (t) REVERT: H 367 ARG cc_start: 0.6493 (ptm-80) cc_final: 0.6192 (tmm-80) REVERT: H 444 LEU cc_start: 0.8069 (mt) cc_final: 0.7864 (mm) REVERT: I 58 LYS cc_start: 0.5873 (mttt) cc_final: 0.5086 (tptt) REVERT: I 61 ARG cc_start: 0.4320 (ttt180) cc_final: 0.4108 (ttt180) REVERT: I 66 LYS cc_start: 0.5159 (mtpt) cc_final: 0.4177 (mtpt) REVERT: I 115 ASP cc_start: 0.5794 (p0) cc_final: 0.4821 (t0) REVERT: I 204 HIS cc_start: 0.6141 (m90) cc_final: 0.5669 (m90) REVERT: I 267 ILE cc_start: 0.8245 (mt) cc_final: 0.7955 (mt) REVERT: I 303 GLN cc_start: 0.8256 (tt0) cc_final: 0.7665 (pp30) REVERT: I 393 GLN cc_start: 0.6590 (pp30) cc_final: 0.6035 (pp30) REVERT: K 75 LEU cc_start: 0.8418 (tp) cc_final: 0.7689 (tp) REVERT: K 86 VAL cc_start: 0.7997 (p) cc_final: 0.7685 (p) REVERT: K 88 ARG cc_start: 0.4964 (ttt180) cc_final: 0.4336 (ttt-90) REVERT: K 107 THR cc_start: 0.6428 (p) cc_final: 0.6145 (p) REVERT: K 136 SER cc_start: 0.6915 (t) cc_final: 0.6189 (t) REVERT: K 203 ILE cc_start: 0.4626 (mt) cc_final: 0.4325 (mt) REVERT: K 222 LEU cc_start: 0.8316 (mt) cc_final: 0.7395 (mt) REVERT: K 263 GLU cc_start: 0.5386 (tm-30) cc_final: 0.5010 (tm-30) REVERT: L 142 LYS cc_start: 0.7875 (mmpt) cc_final: 0.7659 (mmmt) REVERT: L 145 ARG cc_start: 0.6766 (ttp80) cc_final: 0.6016 (ttm-80) REVERT: L 357 ARG cc_start: 0.5017 (mtm180) cc_final: 0.4299 (mtm180) REVERT: L 416 MET cc_start: 0.6442 (mpp) cc_final: 0.5781 (mpp) REVERT: M 75 LEU cc_start: 0.8718 (pp) cc_final: 0.8398 (pp) REVERT: M 283 LEU cc_start: 0.5977 (tp) cc_final: 0.5767 (tp) REVERT: M 349 PHE cc_start: 0.5593 (m-80) cc_final: 0.5242 (m-80) REVERT: J 32 LEU cc_start: 0.6005 (mt) cc_final: 0.5418 (mt) REVERT: J 60 ASP cc_start: 0.6332 (p0) cc_final: 0.5901 (p0) REVERT: J 158 LYS cc_start: 0.7467 (mptt) cc_final: 0.7156 (mptt) outliers start: 7 outliers final: 0 residues processed: 3925 average time/residue: 0.6460 time to fit residues: 4233.5969 Evaluate side-chains 3306 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3306 time to evaluate : 5.728 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 689 optimal weight: 8.9990 chunk 469 optimal weight: 7.9990 chunk 12 optimal weight: 5.9990 chunk 616 optimal weight: 1.9990 chunk 341 optimal weight: 10.0000 chunk 706 optimal weight: 4.9990 chunk 571 optimal weight: 6.9990 chunk 0 optimal weight: 8.9990 chunk 422 optimal weight: 8.9990 chunk 742 optimal weight: 20.0000 chunk 208 optimal weight: 5.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 114 ASN ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 200 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 20 GLN c 88 ASN d 233 GLN e 172 GLN ** f 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 ASN ** g 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 57 GLN i 86 HIS i 144 GLN ** i 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 89 GLN m 95 HIS m 197 GLN ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 149 HIS n 194 ASN n 213 GLN ** A 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 176 GLN D 68 HIS D 120 GLN E 15 GLN E 92 ASN ** E 198 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 ASN ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 142 HIS ** G 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 114 GLN ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 240 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 133 GLN 5 191 HIS 6 8 ASN ** 6 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 70 ASN ** 6 195 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 74 ASN 7 194 ASN ** I 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 352 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 64 GLN ** M 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 364 HIS ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 25 GLN ** J 52 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 HIS ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 379 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7301 moved from start: 0.6921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.114 69044 Z= 0.497 Angle : 0.879 16.680 93318 Z= 0.453 Chirality : 0.049 0.267 10539 Planarity : 0.006 0.117 12050 Dihedral : 7.034 86.357 9635 Min Nonbonded Distance : 1.688 Molprobity Statistics. All-atom Clashscore : 21.57 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.99 % Favored : 94.83 % Rotamer: Outliers : 0.03 % Allowed : 3.68 % Favored : 96.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -1.05 (0.09), residues: 8602 helix: -0.19 (0.09), residues: 3150 sheet: -0.38 (0.12), residues: 1779 loop : -1.20 (0.10), residues: 3673 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP 2 164 HIS 0.019 0.002 HIS a 200 PHE 0.040 0.003 PHE j 43 TYR 0.050 0.003 TYR 7 76 ARG 0.040 0.001 ARG 4 171 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3698 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3696 time to evaluate : 5.721 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 4 ASP cc_start: 0.8137 (p0) cc_final: 0.7830 (p0) REVERT: a 27 ASN cc_start: 0.8295 (m-40) cc_final: 0.7988 (m-40) REVERT: a 31 ILE cc_start: 0.8678 (mm) cc_final: 0.8374 (mm) REVERT: a 63 ILE cc_start: 0.8699 (mt) cc_final: 0.7960 (mt) REVERT: a 97 TYR cc_start: 0.8577 (t80) cc_final: 0.8244 (t80) REVERT: a 118 ILE cc_start: 0.8300 (mm) cc_final: 0.8074 (mm) REVERT: a 124 TYR cc_start: 0.7481 (p90) cc_final: 0.7118 (p90) REVERT: a 137 VAL cc_start: 0.9353 (t) cc_final: 0.9081 (p) REVERT: a 169 ILE cc_start: 0.7830 (mp) cc_final: 0.7315 (mp) REVERT: b 1 MET cc_start: 0.3749 (ttt) cc_final: 0.3122 (ttp) REVERT: b 18 LEU cc_start: 0.7658 (mm) cc_final: 0.7370 (mm) REVERT: b 96 SER cc_start: 0.8722 (m) cc_final: 0.8391 (t) REVERT: b 109 LEU cc_start: 0.7737 (tp) cc_final: 0.7232 (tp) REVERT: b 216 ASP cc_start: 0.7805 (t0) cc_final: 0.7323 (t0) REVERT: b 218 ASN cc_start: 0.8300 (t0) cc_final: 0.7542 (t0) REVERT: c 57 GLU cc_start: 0.6261 (pp20) cc_final: 0.5145 (pp20) REVERT: c 70 ASP cc_start: 0.8403 (p0) cc_final: 0.8196 (p0) REVERT: c 85 ILE cc_start: 0.8648 (mm) cc_final: 0.8369 (mm) REVERT: c 88 ASN cc_start: 0.8044 (m110) cc_final: 0.7210 (m-40) REVERT: c 108 GLU cc_start: 0.7002 (tm-30) cc_final: 0.6625 (tm-30) REVERT: c 109 ILE cc_start: 0.8695 (mt) cc_final: 0.7890 (mm) REVERT: c 132 VAL cc_start: 0.8387 (t) cc_final: 0.8076 (t) REVERT: c 163 SER cc_start: 0.7542 (m) cc_final: 0.7174 (m) REVERT: c 201 ASP cc_start: 0.8372 (p0) cc_final: 0.7765 (p0) REVERT: d 4 ARG cc_start: 0.4884 (mmt180) cc_final: 0.4645 (mmt180) REVERT: d 15 ILE cc_start: 0.8671 (mp) cc_final: 0.8405 (mp) REVERT: d 17 GLN cc_start: 0.7147 (mm-40) cc_final: 0.6870 (mm-40) REVERT: d 19 GLU cc_start: 0.7593 (mp0) cc_final: 0.7376 (mp0) REVERT: d 57 ILE cc_start: 0.8555 (mm) cc_final: 0.8010 (tp) REVERT: d 97 THR cc_start: 0.9295 (p) cc_final: 0.9028 (m) REVERT: d 109 ARG cc_start: 0.7837 (ttm-80) cc_final: 0.7632 (ttm-80) REVERT: e 106 GLN cc_start: 0.6798 (tp40) cc_final: 0.6317 (tp40) REVERT: e 143 ASP cc_start: 0.5936 (m-30) cc_final: 0.5686 (m-30) REVERT: e 155 THR cc_start: 0.7658 (m) cc_final: 0.7419 (p) REVERT: e 156 PHE cc_start: 0.8166 (p90) cc_final: 0.7776 (p90) REVERT: f 28 ILE cc_start: 0.8892 (pt) cc_final: 0.8683 (pt) REVERT: f 58 TYR cc_start: 0.7536 (m-80) cc_final: 0.7152 (m-80) REVERT: f 99 ASN cc_start: 0.7826 (t0) cc_final: 0.7470 (t0) REVERT: f 109 HIS cc_start: 0.7853 (m90) cc_final: 0.7026 (m-70) REVERT: f 110 LEU cc_start: 0.9022 (mt) cc_final: 0.8567 (mt) REVERT: f 172 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7045 (mm-30) REVERT: g 59 LYS cc_start: 0.8432 (mmtm) cc_final: 0.8141 (mmmm) REVERT: g 65 VAL cc_start: 0.8997 (p) cc_final: 0.8688 (m) REVERT: g 80 ASP cc_start: 0.7699 (t0) cc_final: 0.7361 (t0) REVERT: g 85 VAL cc_start: 0.9023 (t) cc_final: 0.8812 (t) REVERT: g 117 GLN cc_start: 0.8156 (tm-30) cc_final: 0.7940 (tm-30) REVERT: g 174 LYS cc_start: 0.8409 (tmtt) cc_final: 0.8149 (tmtt) REVERT: h 4 MET cc_start: 0.8743 (pmm) cc_final: 0.8448 (pmm) REVERT: h 25 TYR cc_start: 0.7930 (t80) cc_final: 0.7692 (t80) REVERT: h 35 THR cc_start: 0.7204 (p) cc_final: 0.5661 (m) REVERT: h 52 THR cc_start: 0.8820 (p) cc_final: 0.8329 (t) REVERT: i 51 ASP cc_start: 0.8379 (m-30) cc_final: 0.8138 (m-30) REVERT: i 65 LEU cc_start: 0.8795 (tp) cc_final: 0.8566 (tp) REVERT: i 97 TYR cc_start: 0.8342 (m-80) cc_final: 0.7706 (m-10) REVERT: i 125 LEU cc_start: 0.8797 (mt) cc_final: 0.8523 (mt) REVERT: i 157 ASP cc_start: 0.7276 (m-30) cc_final: 0.6838 (m-30) REVERT: i 165 ASN cc_start: 0.9232 (m110) cc_final: 0.9013 (m110) REVERT: j 25 ASP cc_start: 0.9198 (p0) cc_final: 0.8978 (p0) REVERT: j 37 ASN cc_start: 0.8177 (p0) cc_final: 0.7849 (p0) REVERT: j 63 ASN cc_start: 0.8833 (t0) cc_final: 0.8618 (t0) REVERT: j 66 PHE cc_start: 0.8169 (m-80) cc_final: 0.7953 (m-80) REVERT: j 90 VAL cc_start: 0.9102 (t) cc_final: 0.8901 (p) REVERT: j 157 LEU cc_start: 0.8088 (tp) cc_final: 0.7878 (mt) REVERT: j 164 GLU cc_start: 0.7691 (tp30) cc_final: 0.7244 (tp30) REVERT: j 165 THR cc_start: 0.8915 (p) cc_final: 0.8505 (t) REVERT: k 42 THR cc_start: 0.7115 (p) cc_final: 0.6729 (p) REVERT: k 46 PHE cc_start: 0.8752 (p90) cc_final: 0.8384 (p90) REVERT: k 53 THR cc_start: 0.9138 (p) cc_final: 0.8293 (p) REVERT: k 61 GLN cc_start: 0.7796 (tt0) cc_final: 0.7564 (tt0) REVERT: k 64 ILE cc_start: 0.9118 (mm) cc_final: 0.8907 (tp) REVERT: k 125 LYS cc_start: 0.8485 (ttpp) cc_final: 0.7977 (ptmm) REVERT: l 8 PHE cc_start: 0.8657 (p90) cc_final: 0.8022 (p90) REVERT: l 28 SER cc_start: 0.8694 (t) cc_final: 0.7991 (m) REVERT: l 52 CYS cc_start: 0.6688 (m) cc_final: 0.5503 (m) REVERT: l 53 GLN cc_start: 0.7927 (tt0) cc_final: 0.7668 (tt0) REVERT: l 65 LEU cc_start: 0.8788 (tp) cc_final: 0.7817 (tp) REVERT: l 68 LEU cc_start: 0.9120 (mt) cc_final: 0.8779 (mt) REVERT: l 74 ILE cc_start: 0.9179 (tp) cc_final: 0.8808 (tp) REVERT: l 133 GLN cc_start: 0.8322 (pp30) cc_final: 0.7814 (pp30) REVERT: l 160 SER cc_start: 0.9672 (m) cc_final: 0.9174 (p) REVERT: m 55 ASN cc_start: 0.8733 (t0) cc_final: 0.8341 (t0) REVERT: m 81 ASP cc_start: 0.7100 (t0) cc_final: 0.6795 (t0) REVERT: m 146 ILE cc_start: 0.8303 (mt) cc_final: 0.8054 (mt) REVERT: m 184 VAL cc_start: 0.8466 (t) cc_final: 0.8182 (t) REVERT: m 185 ARG cc_start: 0.7923 (mtp180) cc_final: 0.7670 (mmm-85) REVERT: m 197 GLN cc_start: 0.8106 (mt0) cc_final: 0.7889 (mt0) REVERT: m 220 LYS cc_start: 0.7847 (ttmm) cc_final: 0.6967 (tttp) REVERT: n 37 ASN cc_start: 0.7683 (t0) cc_final: 0.7401 (t0) REVERT: n 60 MET cc_start: 0.7383 (ttp) cc_final: 0.6766 (tmm) REVERT: n 65 ARG cc_start: 0.7366 (ttm-80) cc_final: 0.6779 (ttm110) REVERT: n 91 TYR cc_start: 0.8642 (m-10) cc_final: 0.7910 (m-80) REVERT: n 221 PHE cc_start: 0.7466 (p90) cc_final: 0.7196 (p90) REVERT: A 45 ILE cc_start: 0.6956 (pt) cc_final: 0.6665 (pt) REVERT: A 99 TYR cc_start: 0.7342 (m-80) cc_final: 0.6913 (m-80) REVERT: A 103 MET cc_start: 0.7508 (ttm) cc_final: 0.7294 (ttm) REVERT: A 175 ASN cc_start: 0.7245 (m110) cc_final: 0.6586 (m-40) REVERT: A 231 ASN cc_start: 0.6566 (t0) cc_final: 0.6106 (t0) REVERT: A 232 ILE cc_start: 0.8180 (mt) cc_final: 0.7956 (mt) REVERT: B 3 ASP cc_start: 0.8315 (t70) cc_final: 0.7758 (t0) REVERT: B 40 THR cc_start: 0.8990 (p) cc_final: 0.8478 (t) REVERT: B 41 ASN cc_start: 0.7740 (p0) cc_final: 0.6799 (p0) REVERT: B 81 ASP cc_start: 0.7021 (m-30) cc_final: 0.6727 (m-30) REVERT: B 83 ARG cc_start: 0.7643 (ptm160) cc_final: 0.7219 (ptm160) REVERT: B 86 VAL cc_start: 0.8299 (p) cc_final: 0.8069 (p) REVERT: B 208 THR cc_start: 0.6798 (t) cc_final: 0.6589 (t) REVERT: B 224 TYR cc_start: 0.7770 (p90) cc_final: 0.6836 (p90) REVERT: B 238 LEU cc_start: 0.8465 (mm) cc_final: 0.8000 (mm) REVERT: C 33 THR cc_start: 0.7327 (p) cc_final: 0.6930 (p) REVERT: C 119 GLN cc_start: 0.8349 (tm-30) cc_final: 0.7960 (tm-30) REVERT: C 121 TYR cc_start: 0.7744 (m-80) cc_final: 0.7463 (m-80) REVERT: C 226 GLN cc_start: 0.6616 (pt0) cc_final: 0.6396 (pt0) REVERT: D 22 LEU cc_start: 0.8097 (tt) cc_final: 0.6797 (tt) REVERT: D 30 CYS cc_start: 0.6443 (t) cc_final: 0.5720 (t) REVERT: D 90 GLU cc_start: 0.7036 (tp30) cc_final: 0.6692 (tp30) REVERT: D 106 TYR cc_start: 0.7768 (t80) cc_final: 0.7403 (t80) REVERT: D 211 THR cc_start: 0.7062 (p) cc_final: 0.6850 (p) REVERT: D 225 GLU cc_start: 0.7379 (pp20) cc_final: 0.6958 (pp20) REVERT: E 20 LEU cc_start: 0.8578 (mt) cc_final: 0.8222 (mt) REVERT: E 42 VAL cc_start: 0.8929 (p) cc_final: 0.8652 (p) REVERT: E 58 LYS cc_start: 0.7475 (mmpt) cc_final: 0.7039 (mmpt) REVERT: E 63 ASP cc_start: 0.8696 (p0) cc_final: 0.8390 (p0) REVERT: E 92 ASN cc_start: 0.7969 (t0) cc_final: 0.7741 (t0) REVERT: E 134 LEU cc_start: 0.8055 (mt) cc_final: 0.7678 (mp) REVERT: E 155 THR cc_start: 0.8812 (p) cc_final: 0.8546 (p) REVERT: E 158 ARG cc_start: 0.8084 (ttt90) cc_final: 0.7801 (tpt-90) REVERT: E 193 LEU cc_start: 0.8289 (mt) cc_final: 0.7303 (mm) REVERT: E 207 ASN cc_start: 0.8347 (m-40) cc_final: 0.7778 (m110) REVERT: E 235 LEU cc_start: 0.7062 (tp) cc_final: 0.6735 (tp) REVERT: F 18 LEU cc_start: 0.6951 (tp) cc_final: 0.6735 (tp) REVERT: F 72 SER cc_start: 0.7439 (m) cc_final: 0.7063 (m) REVERT: F 163 ARG cc_start: 0.5814 (mtm-85) cc_final: 0.5559 (mtt180) REVERT: F 179 ILE cc_start: 0.8038 (mt) cc_final: 0.7727 (mt) REVERT: G 14 ASP cc_start: 0.8618 (p0) cc_final: 0.8275 (p0) REVERT: G 28 GLU cc_start: 0.5635 (mm-30) cc_final: 0.5262 (mm-30) REVERT: G 43 VAL cc_start: 0.8934 (t) cc_final: 0.8724 (p) REVERT: G 44 PHE cc_start: 0.7392 (m-80) cc_final: 0.7133 (m-10) REVERT: G 80 ASP cc_start: 0.7173 (t70) cc_final: 0.6863 (t70) REVERT: G 97 LYS cc_start: 0.8420 (tppt) cc_final: 0.8206 (tppt) REVERT: G 132 THR cc_start: 0.6197 (p) cc_final: 0.5943 (p) REVERT: 1 17 ASP cc_start: 0.7670 (m-30) cc_final: 0.7383 (m-30) REVERT: 1 51 ASP cc_start: 0.8684 (m-30) cc_final: 0.7362 (m-30) REVERT: 1 81 VAL cc_start: 0.8926 (t) cc_final: 0.8711 (p) REVERT: 1 86 CYS cc_start: 0.5374 (m) cc_final: 0.5143 (m) REVERT: 1 93 LEU cc_start: 0.7618 (mt) cc_final: 0.6690 (mt) REVERT: 1 102 TYR cc_start: 0.8320 (t80) cc_final: 0.7954 (t80) REVERT: 1 159 LEU cc_start: 0.8672 (mt) cc_final: 0.8380 (mt) REVERT: 1 196 LEU cc_start: 0.8031 (tp) cc_final: 0.7686 (tp) REVERT: 2 13 VAL cc_start: 0.9169 (t) cc_final: 0.8924 (t) REVERT: 2 14 ILE cc_start: 0.9027 (tt) cc_final: 0.8804 (tt) REVERT: 2 52 THR cc_start: 0.8534 (p) cc_final: 0.8262 (p) REVERT: 2 68 LEU cc_start: 0.9227 (mt) cc_final: 0.8913 (mt) REVERT: 2 97 TYR cc_start: 0.6735 (m-80) cc_final: 0.6050 (m-10) REVERT: 2 110 LEU cc_start: 0.8684 (tp) cc_final: 0.8363 (tp) REVERT: 2 125 LEU cc_start: 0.8321 (mt) cc_final: 0.7887 (mt) REVERT: 2 139 GLU cc_start: 0.7498 (mm-30) cc_final: 0.7279 (mm-30) REVERT: 2 169 SER cc_start: 0.9006 (m) cc_final: 0.8581 (t) REVERT: 3 28 LEU cc_start: 0.8769 (tp) cc_final: 0.8304 (tp) REVERT: 3 33 LEU cc_start: 0.8539 (tp) cc_final: 0.8251 (tp) REVERT: 3 39 PHE cc_start: 0.8767 (t80) cc_final: 0.8515 (t80) REVERT: 3 79 ARG cc_start: 0.6316 (ptt-90) cc_final: 0.5833 (ptt-90) REVERT: 3 111 ILE cc_start: 0.8659 (mm) cc_final: 0.7755 (tp) REVERT: 3 123 PHE cc_start: 0.8502 (m-80) cc_final: 0.8223 (m-80) REVERT: 3 131 GLU cc_start: 0.8952 (tp30) cc_final: 0.8566 (tp30) REVERT: 3 162 LEU cc_start: 0.8097 (tp) cc_final: 0.7781 (tp) REVERT: 3 171 LEU cc_start: 0.8205 (mt) cc_final: 0.7971 (mt) REVERT: 4 37 GLN cc_start: 0.8243 (tm-30) cc_final: 0.7957 (tm-30) REVERT: 4 46 PHE cc_start: 0.8322 (p90) cc_final: 0.8009 (p90) REVERT: 4 53 THR cc_start: 0.9111 (p) cc_final: 0.8856 (p) REVERT: 4 60 ILE cc_start: 0.8923 (mm) cc_final: 0.8720 (mm) REVERT: 4 74 GLU cc_start: 0.7707 (tt0) cc_final: 0.6860 (tt0) REVERT: 4 82 SER cc_start: 0.9113 (m) cc_final: 0.8890 (t) REVERT: 4 98 TYR cc_start: 0.7221 (m-10) cc_final: 0.6908 (m-80) REVERT: 4 101 ASN cc_start: 0.8158 (m-40) cc_final: 0.7637 (m-40) REVERT: 4 175 ASP cc_start: 0.7836 (t70) cc_final: 0.7598 (t0) REVERT: 5 4 LEU cc_start: 0.9352 (pp) cc_final: 0.9086 (pp) REVERT: 5 25 TRP cc_start: 0.8581 (t-100) cc_final: 0.8171 (t-100) REVERT: 5 56 GLU cc_start: 0.7131 (mm-30) cc_final: 0.6907 (mm-30) REVERT: 5 70 GLU cc_start: 0.7530 (mm-30) cc_final: 0.7292 (mp0) REVERT: 5 135 PHE cc_start: 0.7273 (m-80) cc_final: 0.6988 (m-10) REVERT: 5 141 ASP cc_start: 0.6984 (t0) cc_final: 0.6783 (t0) REVERT: 5 197 PHE cc_start: 0.7416 (t80) cc_final: 0.7020 (t80) REVERT: 5 199 LYS cc_start: 0.8318 (mttm) cc_final: 0.8061 (mttm) REVERT: 5 200 VAL cc_start: 0.8015 (t) cc_final: 0.7797 (t) REVERT: 6 67 ARG cc_start: 0.8248 (mtp-110) cc_final: 0.7580 (ttp80) REVERT: 6 93 ILE cc_start: 0.8947 (mt) cc_final: 0.8603 (mt) REVERT: 6 97 LEU cc_start: 0.8865 (mt) cc_final: 0.8509 (mt) REVERT: 6 115 ASP cc_start: 0.8107 (p0) cc_final: 0.7118 (p0) REVERT: 6 126 ASP cc_start: 0.7691 (t0) cc_final: 0.7043 (t0) REVERT: 6 192 THR cc_start: 0.9145 (p) cc_final: 0.8680 (t) REVERT: 6 210 ASP cc_start: 0.7375 (m-30) cc_final: 0.6991 (t70) REVERT: 7 15 LYS cc_start: 0.8684 (mttt) cc_final: 0.7620 (mtpp) REVERT: 7 34 LEU cc_start: 0.8917 (mt) cc_final: 0.8713 (mp) REVERT: 7 61 GLN cc_start: 0.8640 (mt0) cc_final: 0.8158 (mt0) REVERT: 7 65 ARG cc_start: 0.7710 (ttp80) cc_final: 0.7413 (ttp80) REVERT: 7 150 MET cc_start: 0.7207 (mmm) cc_final: 0.6872 (mmm) REVERT: 7 215 GLU cc_start: 0.7336 (mp0) cc_final: 0.7036 (mp0) REVERT: H 173 ARG cc_start: 0.6451 (mpt180) cc_final: 0.5278 (mmt-90) REVERT: H 186 PRO cc_start: 0.7300 (Cg_exo) cc_final: 0.6932 (Cg_endo) REVERT: H 216 ASP cc_start: 0.7725 (p0) cc_final: 0.7276 (p0) REVERT: H 290 MET cc_start: 0.5530 (mtm) cc_final: 0.5125 (mtm) REVERT: H 307 PHE cc_start: 0.5833 (t80) cc_final: 0.5418 (t80) REVERT: H 338 THR cc_start: 0.7362 (p) cc_final: 0.7091 (t) REVERT: I 58 LYS cc_start: 0.6211 (mttt) cc_final: 0.5211 (tptm) REVERT: I 115 ASP cc_start: 0.6553 (p0) cc_final: 0.5547 (t70) REVERT: I 119 ILE cc_start: 0.7418 (mm) cc_final: 0.7207 (mm) REVERT: I 204 HIS cc_start: 0.6057 (m90) cc_final: 0.5819 (m90) REVERT: I 239 GLN cc_start: 0.6813 (mt0) cc_final: 0.6608 (mt0) REVERT: I 267 ILE cc_start: 0.8304 (mt) cc_final: 0.7740 (mt) REVERT: I 281 ILE cc_start: 0.5146 (mt) cc_final: 0.4926 (mt) REVERT: I 303 GLN cc_start: 0.8371 (tt0) cc_final: 0.7685 (pp30) REVERT: I 325 ILE cc_start: 0.6032 (mm) cc_final: 0.5762 (mm) REVERT: I 393 GLN cc_start: 0.6150 (pp30) cc_final: 0.5875 (pp30) REVERT: K 66 ASP cc_start: 0.6749 (t0) cc_final: 0.6117 (t0) REVERT: K 69 LYS cc_start: 0.7610 (ptmm) cc_final: 0.6647 (ttpp) REVERT: K 84 GLU cc_start: 0.6671 (mt-10) cc_final: 0.6436 (mt-10) REVERT: K 118 TYR cc_start: 0.5615 (m-80) cc_final: 0.5347 (m-80) REVERT: K 136 SER cc_start: 0.7084 (t) cc_final: 0.6481 (t) REVERT: K 222 LEU cc_start: 0.8350 (mt) cc_final: 0.7639 (mt) REVERT: K 263 GLU cc_start: 0.5570 (tm-30) cc_final: 0.5146 (tm-30) REVERT: K 322 ASP cc_start: 0.8145 (p0) cc_final: 0.7890 (p0) REVERT: L 78 ARG cc_start: 0.6948 (mtt90) cc_final: 0.6498 (ttm170) REVERT: L 238 THR cc_start: 0.8305 (p) cc_final: 0.7719 (m) REVERT: L 266 MET cc_start: 0.6989 (mmp) cc_final: 0.6614 (mmp) REVERT: M 269 LEU cc_start: 0.7583 (tt) cc_final: 0.7221 (tt) REVERT: M 349 PHE cc_start: 0.5801 (m-80) cc_final: 0.5499 (m-80) REVERT: M 372 ASP cc_start: 0.7678 (p0) cc_final: 0.7429 (p0) REVERT: J 60 ASP cc_start: 0.6776 (p0) cc_final: 0.6465 (p0) outliers start: 2 outliers final: 1 residues processed: 3698 average time/residue: 0.6355 time to fit residues: 3930.9479 Evaluate side-chains 3132 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3131 time to evaluate : 5.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 278 optimal weight: 0.7980 chunk 745 optimal weight: 10.0000 chunk 163 optimal weight: 0.8980 chunk 485 optimal weight: 0.5980 chunk 204 optimal weight: 8.9990 chunk 828 optimal weight: 4.9990 chunk 687 optimal weight: 0.9990 chunk 383 optimal weight: 7.9990 chunk 68 optimal weight: 9.9990 chunk 273 optimal weight: 2.9990 chunk 434 optimal weight: 0.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 47 GLN a 83 ASN ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 20 GLN ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 114 GLN g 117 GLN ** h 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 195 GLN ** i 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 57 GLN ** i 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 112 ASN ** j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 29 GLN l 208 ASN m 95 HIS ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 149 HIS n 231 GLN ** A 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 28 GLN ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 20 GLN ** C 93 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 123 GLN C 172 GLN D 68 HIS D 115 GLN E 106 GLN ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 142 HIS G 114 GLN ** 1 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 2 85 GLN ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 74 ASN 7 194 ASN ** H 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 68 HIS ** I 192 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 64 GLN K 414 GLN L 302 GLN M 49 GLN M 250 GLN ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7130 moved from start: 0.7177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 69044 Z= 0.203 Angle : 0.681 12.354 93318 Z= 0.354 Chirality : 0.046 0.261 10539 Planarity : 0.005 0.107 12050 Dihedral : 6.541 89.686 9635 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 15.23 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.44 % Favored : 96.38 % Rotamer: Outliers : 0.05 % Allowed : 1.53 % Favored : 98.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.54 (0.09), residues: 8602 helix: 0.42 (0.09), residues: 3142 sheet: -0.25 (0.12), residues: 1750 loop : -1.01 (0.10), residues: 3710 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP G 214 HIS 0.013 0.001 HIS g 200 PHE 0.031 0.002 PHE 3 43 TYR 0.041 0.002 TYR 7 76 ARG 0.019 0.001 ARG E 85 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3847 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3843 time to evaluate : 5.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 4 ASP cc_start: 0.7965 (p0) cc_final: 0.7615 (p0) REVERT: a 19 VAL cc_start: 0.8620 (t) cc_final: 0.8394 (t) REVERT: a 27 ASN cc_start: 0.8225 (m-40) cc_final: 0.7833 (m-40) REVERT: a 31 ILE cc_start: 0.8711 (mm) cc_final: 0.8376 (mm) REVERT: a 63 ILE cc_start: 0.8810 (mt) cc_final: 0.7816 (mt) REVERT: a 70 ILE cc_start: 0.7785 (mp) cc_final: 0.7574 (mp) REVERT: a 91 GLU cc_start: 0.6815 (mm-30) cc_final: 0.6598 (mm-30) REVERT: a 97 TYR cc_start: 0.8415 (t80) cc_final: 0.8154 (t80) REVERT: a 101 TYR cc_start: 0.8097 (p90) cc_final: 0.7871 (p90) REVERT: a 122 ARG cc_start: 0.8091 (mmm-85) cc_final: 0.7158 (ttm-80) REVERT: a 124 TYR cc_start: 0.7082 (p90) cc_final: 0.6831 (p90) REVERT: a 135 VAL cc_start: 0.8493 (m) cc_final: 0.8281 (m) REVERT: a 171 THR cc_start: 0.8472 (p) cc_final: 0.6604 (p) REVERT: a 205 LEU cc_start: 0.8927 (mm) cc_final: 0.8657 (mm) REVERT: a 214 LEU cc_start: 0.7659 (mt) cc_final: 0.7447 (mt) REVERT: b 1 MET cc_start: 0.3942 (ttt) cc_final: 0.3323 (ttp) REVERT: b 33 THR cc_start: 0.7615 (m) cc_final: 0.7369 (t) REVERT: b 35 LEU cc_start: 0.8871 (pp) cc_final: 0.8659 (pp) REVERT: b 96 SER cc_start: 0.8195 (m) cc_final: 0.7823 (t) REVERT: b 109 LEU cc_start: 0.7715 (tp) cc_final: 0.6870 (tp) REVERT: b 181 ASP cc_start: 0.6956 (p0) cc_final: 0.6220 (p0) REVERT: b 204 PHE cc_start: 0.6507 (m-80) cc_final: 0.6273 (m-10) REVERT: b 218 ASN cc_start: 0.8145 (t0) cc_final: 0.7643 (t0) REVERT: c 18 LEU cc_start: 0.7667 (mt) cc_final: 0.7081 (mt) REVERT: c 25 LEU cc_start: 0.8655 (mt) cc_final: 0.8325 (mt) REVERT: c 57 GLU cc_start: 0.6168 (pp20) cc_final: 0.5167 (pp20) REVERT: c 88 ASN cc_start: 0.7959 (m110) cc_final: 0.6508 (m-40) REVERT: c 108 GLU cc_start: 0.6650 (tm-30) cc_final: 0.6409 (tm-30) REVERT: c 109 ILE cc_start: 0.8414 (mt) cc_final: 0.7808 (mm) REVERT: c 201 ASP cc_start: 0.8287 (p0) cc_final: 0.7683 (p0) REVERT: d 15 ILE cc_start: 0.8523 (mp) cc_final: 0.8235 (mp) REVERT: d 22 LEU cc_start: 0.8901 (mm) cc_final: 0.8635 (mm) REVERT: d 35 LYS cc_start: 0.8067 (ptmm) cc_final: 0.7789 (ptmt) REVERT: d 57 ILE cc_start: 0.8711 (mm) cc_final: 0.8153 (tp) REVERT: d 84 ILE cc_start: 0.8243 (mt) cc_final: 0.7928 (mt) REVERT: d 88 ARG cc_start: 0.8125 (mtm-85) cc_final: 0.7682 (mtm-85) REVERT: d 140 ASP cc_start: 0.7059 (m-30) cc_final: 0.6490 (m-30) REVERT: d 153 ILE cc_start: 0.8851 (mp) cc_final: 0.8584 (mp) REVERT: d 154 TYR cc_start: 0.8664 (p90) cc_final: 0.8395 (p90) REVERT: d 197 LEU cc_start: 0.7819 (mp) cc_final: 0.7458 (mp) REVERT: e 18 TYR cc_start: 0.8865 (m-10) cc_final: 0.8066 (m-10) REVERT: e 42 VAL cc_start: 0.8912 (m) cc_final: 0.8705 (t) REVERT: e 59 ILE cc_start: 0.8818 (mt) cc_final: 0.8591 (mt) REVERT: e 105 THR cc_start: 0.8507 (m) cc_final: 0.8082 (m) REVERT: e 143 ASP cc_start: 0.5321 (m-30) cc_final: 0.5059 (m-30) REVERT: f 5 TYR cc_start: 0.6740 (m-80) cc_final: 0.6446 (m-10) REVERT: f 26 GLU cc_start: 0.6088 (pp20) cc_final: 0.5429 (pp20) REVERT: f 58 TYR cc_start: 0.7347 (m-80) cc_final: 0.6992 (m-80) REVERT: f 99 ASN cc_start: 0.7855 (t0) cc_final: 0.7449 (t0) REVERT: f 109 HIS cc_start: 0.7428 (m90) cc_final: 0.6820 (m-70) REVERT: f 110 LEU cc_start: 0.8935 (mt) cc_final: 0.8734 (mt) REVERT: f 122 TYR cc_start: 0.6876 (t80) cc_final: 0.6646 (t80) REVERT: f 160 ILE cc_start: 0.8417 (pt) cc_final: 0.8127 (pt) REVERT: f 179 ILE cc_start: 0.8627 (mt) cc_final: 0.7919 (mm) REVERT: g 5 ASP cc_start: 0.7943 (p0) cc_final: 0.7655 (p0) REVERT: g 25 LYS cc_start: 0.8239 (pttt) cc_final: 0.7667 (pttm) REVERT: g 65 VAL cc_start: 0.9110 (p) cc_final: 0.8781 (m) REVERT: g 80 ASP cc_start: 0.7476 (t0) cc_final: 0.7200 (t0) REVERT: g 90 GLU cc_start: 0.6804 (tt0) cc_final: 0.6449 (tt0) REVERT: g 112 LEU cc_start: 0.9100 (mt) cc_final: 0.8731 (mt) REVERT: g 117 GLN cc_start: 0.8191 (tm130) cc_final: 0.7795 (tm-30) REVERT: g 156 TYR cc_start: 0.8003 (m-80) cc_final: 0.7737 (m-10) REVERT: g 183 LEU cc_start: 0.9025 (tp) cc_final: 0.8823 (tp) REVERT: h 25 TYR cc_start: 0.7800 (t80) cc_final: 0.7577 (t80) REVERT: h 35 THR cc_start: 0.6755 (p) cc_final: 0.6306 (p) REVERT: h 39 ASP cc_start: 0.7234 (m-30) cc_final: 0.6833 (m-30) REVERT: h 83 LYS cc_start: 0.9142 (tmmt) cc_final: 0.8850 (tmmt) REVERT: h 140 LYS cc_start: 0.7572 (mtpt) cc_final: 0.6336 (mtpt) REVERT: h 153 ASP cc_start: 0.7159 (t70) cc_final: 0.6630 (t70) REVERT: h 195 GLN cc_start: 0.7930 (OUTLIER) cc_final: 0.7706 (pp30) REVERT: i 62 ASN cc_start: 0.7175 (t0) cc_final: 0.6831 (t0) REVERT: i 65 LEU cc_start: 0.8735 (tp) cc_final: 0.8444 (tp) REVERT: i 68 LEU cc_start: 0.8481 (mp) cc_final: 0.7889 (mp) REVERT: i 69 TYR cc_start: 0.8765 (t80) cc_final: 0.8470 (t80) REVERT: i 70 THR cc_start: 0.8801 (p) cc_final: 0.8585 (p) REVERT: i 71 SER cc_start: 0.8882 (m) cc_final: 0.8574 (p) REVERT: i 85 GLN cc_start: 0.6620 (tp40) cc_final: 0.6340 (tp40) REVERT: i 125 LEU cc_start: 0.8665 (mt) cc_final: 0.8462 (mt) REVERT: j 25 ASP cc_start: 0.9172 (p0) cc_final: 0.8960 (p0) REVERT: j 37 ASN cc_start: 0.7865 (p0) cc_final: 0.7458 (p0) REVERT: j 90 VAL cc_start: 0.8984 (t) cc_final: 0.8776 (p) REVERT: j 124 ASP cc_start: 0.8257 (p0) cc_final: 0.8022 (p0) REVERT: j 126 ILE cc_start: 0.9549 (tp) cc_final: 0.9222 (tp) REVERT: j 149 CYS cc_start: 0.6617 (m) cc_final: 0.6299 (m) REVERT: j 157 LEU cc_start: 0.8045 (tp) cc_final: 0.7517 (mt) REVERT: j 164 GLU cc_start: 0.7425 (tp30) cc_final: 0.6714 (tp30) REVERT: j 172 ASN cc_start: 0.7212 (m110) cc_final: 0.6066 (m-40) REVERT: k 42 THR cc_start: 0.6996 (p) cc_final: 0.6562 (p) REVERT: k 46 PHE cc_start: 0.8470 (p90) cc_final: 0.8062 (p90) REVERT: k 53 THR cc_start: 0.9011 (p) cc_final: 0.8022 (p) REVERT: k 65 GLN cc_start: 0.7919 (mt0) cc_final: 0.7631 (mt0) REVERT: k 125 LYS cc_start: 0.8342 (ttpp) cc_final: 0.7787 (ptmm) REVERT: k 158 LEU cc_start: 0.8875 (mm) cc_final: 0.8586 (mm) REVERT: l 4 LEU cc_start: 0.9047 (pp) cc_final: 0.8273 (pp) REVERT: l 8 PHE cc_start: 0.8376 (p90) cc_final: 0.8145 (p90) REVERT: l 59 LEU cc_start: 0.9096 (tp) cc_final: 0.8578 (tp) REVERT: l 61 SER cc_start: 0.9163 (p) cc_final: 0.8816 (p) REVERT: l 64 ARG cc_start: 0.7701 (tpp-160) cc_final: 0.7425 (tpp-160) REVERT: l 68 LEU cc_start: 0.9055 (mt) cc_final: 0.8681 (mt) REVERT: l 160 SER cc_start: 0.9555 (m) cc_final: 0.9246 (p) REVERT: l 185 TRP cc_start: 0.8333 (p-90) cc_final: 0.8123 (p-90) REVERT: m 12 ILE cc_start: 0.9154 (pt) cc_final: 0.8945 (pt) REVERT: m 48 ASP cc_start: 0.7713 (t0) cc_final: 0.7028 (t0) REVERT: m 81 ASP cc_start: 0.6843 (t0) cc_final: 0.6462 (t0) REVERT: m 109 THR cc_start: 0.8461 (m) cc_final: 0.8246 (m) REVERT: m 114 LEU cc_start: 0.8886 (mm) cc_final: 0.7933 (tp) REVERT: m 136 CYS cc_start: 0.7108 (p) cc_final: 0.6200 (p) REVERT: m 137 ARG cc_start: 0.7684 (mmm-85) cc_final: 0.7378 (mmm-85) REVERT: m 186 ASP cc_start: 0.7420 (m-30) cc_final: 0.7078 (m-30) REVERT: m 220 LYS cc_start: 0.7512 (ttmm) cc_final: 0.6893 (tttm) REVERT: n 15 LYS cc_start: 0.8433 (ttmt) cc_final: 0.7920 (tttp) REVERT: n 60 MET cc_start: 0.7470 (ttp) cc_final: 0.6720 (tmm) REVERT: n 82 ASP cc_start: 0.7156 (p0) cc_final: 0.6945 (p0) REVERT: n 91 TYR cc_start: 0.8331 (m-10) cc_final: 0.7811 (m-80) REVERT: n 133 LEU cc_start: 0.8796 (mt) cc_final: 0.8580 (mt) REVERT: n 139 SER cc_start: 0.9363 (t) cc_final: 0.8768 (p) REVERT: n 142 LEU cc_start: 0.9055 (mt) cc_final: 0.8771 (mt) REVERT: n 165 ILE cc_start: 0.9110 (mt) cc_final: 0.8796 (mt) REVERT: n 210 LYS cc_start: 0.8066 (mtpp) cc_final: 0.7845 (mtpp) REVERT: A 99 TYR cc_start: 0.7207 (m-80) cc_final: 0.6873 (m-80) REVERT: A 114 ASN cc_start: 0.8027 (m110) cc_final: 0.6821 (m110) REVERT: A 175 ASN cc_start: 0.6713 (m110) cc_final: 0.6362 (m-40) REVERT: A 195 GLU cc_start: 0.8296 (mp0) cc_final: 0.7689 (mm-30) REVERT: A 216 VAL cc_start: 0.8165 (t) cc_final: 0.7942 (t) REVERT: A 231 ASN cc_start: 0.6389 (t0) cc_final: 0.5985 (t0) REVERT: A 232 ILE cc_start: 0.8257 (mt) cc_final: 0.8049 (mt) REVERT: B 3 ASP cc_start: 0.7751 (t70) cc_final: 0.7318 (t0) REVERT: B 41 ASN cc_start: 0.7934 (p0) cc_final: 0.7001 (p0) REVERT: B 90 ARG cc_start: 0.6829 (mtm-85) cc_final: 0.6605 (mtm180) REVERT: B 109 LEU cc_start: 0.7395 (mm) cc_final: 0.6668 (mm) REVERT: B 150 VAL cc_start: 0.7796 (t) cc_final: 0.7526 (t) REVERT: B 169 VAL cc_start: 0.6981 (m) cc_final: 0.6651 (m) REVERT: B 208 THR cc_start: 0.6603 (t) cc_final: 0.6032 (t) REVERT: B 224 TYR cc_start: 0.6937 (p90) cc_final: 0.6304 (p90) REVERT: C 33 THR cc_start: 0.7237 (p) cc_final: 0.6842 (p) REVERT: C 38 MET cc_start: 0.6382 (tmm) cc_final: 0.5980 (tmm) REVERT: D 22 LEU cc_start: 0.8176 (tt) cc_final: 0.7895 (tt) REVERT: D 30 CYS cc_start: 0.6292 (t) cc_final: 0.5757 (t) REVERT: D 120 GLN cc_start: 0.7730 (mm110) cc_final: 0.6325 (mm110) REVERT: D 147 GLN cc_start: 0.6860 (tm-30) cc_final: 0.4631 (tm-30) REVERT: D 148 THR cc_start: 0.7507 (t) cc_final: 0.6029 (t) REVERT: D 225 GLU cc_start: 0.7138 (pp20) cc_final: 0.6730 (pp20) REVERT: E 20 LEU cc_start: 0.8316 (mt) cc_final: 0.7952 (mt) REVERT: E 42 VAL cc_start: 0.8464 (p) cc_final: 0.8039 (p) REVERT: E 45 ARG cc_start: 0.8128 (ptp-110) cc_final: 0.7740 (ptm160) REVERT: E 51 LEU cc_start: 0.7267 (tt) cc_final: 0.6985 (tt) REVERT: E 63 ASP cc_start: 0.8550 (p0) cc_final: 0.8085 (p0) REVERT: E 68 CYS cc_start: 0.7009 (t) cc_final: 0.6176 (p) REVERT: E 155 THR cc_start: 0.8731 (p) cc_final: 0.8086 (p) REVERT: E 193 LEU cc_start: 0.8007 (mt) cc_final: 0.7526 (mm) REVERT: E 196 LEU cc_start: 0.8132 (pp) cc_final: 0.7519 (pp) REVERT: E 233 LYS cc_start: 0.8828 (tmmt) cc_final: 0.8532 (ttpp) REVERT: E 235 LEU cc_start: 0.6887 (tp) cc_final: 0.6576 (tp) REVERT: F 64 LYS cc_start: 0.8745 (tmtt) cc_final: 0.8232 (tptp) REVERT: F 72 SER cc_start: 0.7095 (m) cc_final: 0.6709 (m) REVERT: F 179 ILE cc_start: 0.7866 (mt) cc_final: 0.7642 (mm) REVERT: G 31 THR cc_start: 0.7258 (t) cc_final: 0.6513 (t) REVERT: G 80 ASP cc_start: 0.6321 (t70) cc_final: 0.6110 (t70) REVERT: G 91 GLU cc_start: 0.6573 (tp30) cc_final: 0.5525 (tp30) REVERT: G 97 LYS cc_start: 0.8409 (tppt) cc_final: 0.8184 (tppt) REVERT: G 111 ARG cc_start: 0.7821 (ttm110) cc_final: 0.7583 (ttm110) REVERT: G 123 ASN cc_start: 0.8017 (p0) cc_final: 0.7795 (p0) REVERT: G 147 LEU cc_start: 0.7071 (tp) cc_final: 0.6763 (tp) REVERT: G 156 TYR cc_start: 0.7445 (m-80) cc_final: 0.6771 (m-10) REVERT: 1 17 ASP cc_start: 0.7633 (m-30) cc_final: 0.7365 (m-30) REVERT: 1 20 THR cc_start: 0.8729 (t) cc_final: 0.8468 (m) REVERT: 1 51 ASP cc_start: 0.8545 (m-30) cc_final: 0.7399 (m-30) REVERT: 1 81 VAL cc_start: 0.8404 (t) cc_final: 0.8195 (p) REVERT: 1 93 LEU cc_start: 0.7688 (mt) cc_final: 0.7012 (mt) REVERT: 1 102 TYR cc_start: 0.8283 (t80) cc_final: 0.7980 (t80) REVERT: 1 111 TYR cc_start: 0.7225 (m-10) cc_final: 0.6697 (m-10) REVERT: 1 159 LEU cc_start: 0.8629 (mt) cc_final: 0.8291 (mt) REVERT: 1 177 VAL cc_start: 0.7553 (t) cc_final: 0.7200 (t) REVERT: 1 196 LEU cc_start: 0.7892 (tp) cc_final: 0.7552 (tp) REVERT: 2 13 VAL cc_start: 0.9333 (t) cc_final: 0.9106 (t) REVERT: 2 14 ILE cc_start: 0.9105 (tt) cc_final: 0.8874 (tt) REVERT: 2 42 TRP cc_start: 0.7858 (m100) cc_final: 0.7375 (m-10) REVERT: 2 53 GLU cc_start: 0.6432 (mt-10) cc_final: 0.6190 (mt-10) REVERT: 2 68 LEU cc_start: 0.9034 (mt) cc_final: 0.8313 (mt) REVERT: 2 70 THR cc_start: 0.8593 (p) cc_final: 0.8330 (t) REVERT: 2 97 TYR cc_start: 0.6349 (m-80) cc_final: 0.5919 (m-10) REVERT: 2 99 ILE cc_start: 0.8694 (mm) cc_final: 0.8422 (mm) REVERT: 2 110 LEU cc_start: 0.8628 (tp) cc_final: 0.8227 (tp) REVERT: 2 139 GLU cc_start: 0.7211 (mm-30) cc_final: 0.6335 (mm-30) REVERT: 2 169 SER cc_start: 0.9106 (m) cc_final: 0.8482 (t) REVERT: 2 174 ASP cc_start: 0.6246 (t0) cc_final: 0.6027 (t0) REVERT: 2 178 MET cc_start: 0.8451 (mpp) cc_final: 0.8151 (mpp) REVERT: 3 28 LEU cc_start: 0.8786 (tp) cc_final: 0.8135 (tp) REVERT: 3 33 LEU cc_start: 0.8615 (tp) cc_final: 0.8413 (tp) REVERT: 3 39 PHE cc_start: 0.8600 (t80) cc_final: 0.8237 (t80) REVERT: 3 79 ARG cc_start: 0.6349 (ptt-90) cc_final: 0.5727 (ptt-90) REVERT: 3 97 ARG cc_start: 0.7990 (mtp85) cc_final: 0.7772 (mtp85) REVERT: 3 111 ILE cc_start: 0.8688 (mm) cc_final: 0.8097 (tp) REVERT: 3 156 ASN cc_start: 0.6840 (t0) cc_final: 0.6385 (t0) REVERT: 3 171 LEU cc_start: 0.8203 (mt) cc_final: 0.7891 (mt) REVERT: 4 35 THR cc_start: 0.7891 (p) cc_final: 0.7614 (p) REVERT: 4 38 LEU cc_start: 0.8363 (mt) cc_final: 0.7640 (mt) REVERT: 4 52 ASP cc_start: 0.7062 (m-30) cc_final: 0.6425 (m-30) REVERT: 4 53 THR cc_start: 0.8946 (p) cc_final: 0.8565 (p) REVERT: 4 60 ILE cc_start: 0.8751 (mm) cc_final: 0.8512 (mm) REVERT: 4 61 GLN cc_start: 0.7991 (tt0) cc_final: 0.7525 (tp-100) REVERT: 4 74 GLU cc_start: 0.7421 (tt0) cc_final: 0.6823 (tt0) REVERT: 4 81 SER cc_start: 0.8975 (p) cc_final: 0.7955 (p) REVERT: 4 82 SER cc_start: 0.8898 (m) cc_final: 0.8510 (t) REVERT: 4 101 ASN cc_start: 0.8092 (m-40) cc_final: 0.7679 (m-40) REVERT: 4 125 LYS cc_start: 0.8732 (ttpt) cc_final: 0.8485 (ptmt) REVERT: 4 142 SER cc_start: 0.9305 (p) cc_final: 0.9068 (p) REVERT: 5 3 THR cc_start: 0.8551 (p) cc_final: 0.8279 (p) REVERT: 5 4 LEU cc_start: 0.9367 (pp) cc_final: 0.9158 (pp) REVERT: 5 25 TRP cc_start: 0.8502 (t-100) cc_final: 0.8120 (t-100) REVERT: 5 57 THR cc_start: 0.9440 (p) cc_final: 0.9221 (p) REVERT: 5 67 GLU cc_start: 0.6669 (tt0) cc_final: 0.6259 (tt0) REVERT: 5 68 LEU cc_start: 0.8122 (mm) cc_final: 0.7905 (mm) REVERT: 5 97 MET cc_start: 0.8473 (tpp) cc_final: 0.8230 (mmp) REVERT: 5 100 MET cc_start: 0.6667 (mpp) cc_final: 0.6376 (mpp) REVERT: 5 197 PHE cc_start: 0.7357 (t80) cc_final: 0.6843 (t80) REVERT: 5 200 VAL cc_start: 0.7952 (t) cc_final: 0.7590 (t) REVERT: 6 19 ASP cc_start: 0.7192 (p0) cc_final: 0.6880 (p0) REVERT: 6 64 LEU cc_start: 0.9080 (mt) cc_final: 0.8740 (tt) REVERT: 6 93 ILE cc_start: 0.9077 (mt) cc_final: 0.8852 (mt) REVERT: 6 96 LEU cc_start: 0.9089 (mt) cc_final: 0.8648 (mt) REVERT: 6 97 LEU cc_start: 0.8887 (mt) cc_final: 0.8668 (mt) REVERT: 6 115 ASP cc_start: 0.8059 (p0) cc_final: 0.7632 (p0) REVERT: 6 126 ASP cc_start: 0.7684 (t0) cc_final: 0.7358 (t0) REVERT: 6 146 ILE cc_start: 0.7828 (mt) cc_final: 0.7571 (mt) REVERT: 6 187 SER cc_start: 0.8471 (p) cc_final: 0.8087 (p) REVERT: 6 192 THR cc_start: 0.9087 (p) cc_final: 0.8836 (t) REVERT: 6 202 LEU cc_start: 0.8862 (tp) cc_final: 0.8645 (tp) REVERT: 6 210 ASP cc_start: 0.6992 (m-30) cc_final: 0.6716 (t70) REVERT: 7 15 LYS cc_start: 0.8827 (mttt) cc_final: 0.8177 (mtpp) REVERT: 7 36 PHE cc_start: 0.8280 (m-10) cc_final: 0.8048 (m-10) REVERT: 7 60 MET cc_start: 0.7254 (tmm) cc_final: 0.7003 (tmm) REVERT: 7 61 GLN cc_start: 0.8502 (mt0) cc_final: 0.8119 (mt0) REVERT: 7 65 ARG cc_start: 0.7537 (ttp80) cc_final: 0.7311 (ttp80) REVERT: 7 150 MET cc_start: 0.7137 (mmm) cc_final: 0.6899 (mmm) REVERT: 7 175 GLU cc_start: 0.6402 (tm-30) cc_final: 0.6179 (tm-30) REVERT: H 166 THR cc_start: 0.8539 (p) cc_final: 0.7874 (t) REVERT: H 167 ASP cc_start: 0.6614 (m-30) cc_final: 0.6152 (m-30) REVERT: H 216 ASP cc_start: 0.7650 (p0) cc_final: 0.7161 (p0) REVERT: H 284 VAL cc_start: 0.7305 (p) cc_final: 0.6978 (p) REVERT: H 289 ARG cc_start: 0.7170 (ptm160) cc_final: 0.6821 (ptp90) REVERT: H 290 MET cc_start: 0.5644 (mtm) cc_final: 0.4933 (mtm) REVERT: H 307 PHE cc_start: 0.5572 (t80) cc_final: 0.5364 (t80) REVERT: H 338 THR cc_start: 0.7243 (p) cc_final: 0.7033 (t) REVERT: I 58 LYS cc_start: 0.5943 (mttt) cc_final: 0.4957 (tptm) REVERT: I 115 ASP cc_start: 0.5981 (p0) cc_final: 0.4852 (t70) REVERT: I 200 LEU cc_start: 0.8703 (tp) cc_final: 0.8490 (tp) REVERT: I 204 HIS cc_start: 0.6136 (m90) cc_final: 0.5860 (m90) REVERT: I 231 LEU cc_start: 0.5900 (tp) cc_final: 0.5587 (tp) REVERT: I 267 ILE cc_start: 0.8200 (mt) cc_final: 0.7607 (mt) REVERT: I 303 GLN cc_start: 0.8233 (tt0) cc_final: 0.7368 (pp30) REVERT: I 393 GLN cc_start: 0.6310 (pp30) cc_final: 0.5914 (pp30) REVERT: K 75 LEU cc_start: 0.8459 (tt) cc_final: 0.8156 (tt) REVERT: K 79 LEU cc_start: 0.7913 (tp) cc_final: 0.7530 (tp) REVERT: K 107 THR cc_start: 0.6677 (p) cc_final: 0.6448 (p) REVERT: K 118 TYR cc_start: 0.5805 (m-80) cc_final: 0.5444 (m-80) REVERT: K 222 LEU cc_start: 0.7992 (mt) cc_final: 0.7338 (mt) REVERT: K 263 GLU cc_start: 0.5425 (tm-30) cc_final: 0.5198 (tm-30) REVERT: L 238 THR cc_start: 0.8274 (p) cc_final: 0.7848 (m) REVERT: L 310 THR cc_start: 0.6874 (m) cc_final: 0.6515 (m) REVERT: M 269 LEU cc_start: 0.7543 (tt) cc_final: 0.7164 (tt) REVERT: M 372 ASP cc_start: 0.7475 (p0) cc_final: 0.7178 (p0) REVERT: J 32 LEU cc_start: 0.6652 (mt) cc_final: 0.6351 (mt) REVERT: J 54 LYS cc_start: 0.8370 (ptpp) cc_final: 0.8127 (ptpt) REVERT: J 67 GLU cc_start: 0.4884 (tm-30) cc_final: 0.3192 (tp30) REVERT: J 273 LEU cc_start: 0.8564 (mt) cc_final: 0.8189 (mt) REVERT: J 286 LYS cc_start: 0.2714 (tttt) cc_final: 0.2483 (tmtt) outliers start: 4 outliers final: 1 residues processed: 3843 average time/residue: 0.6444 time to fit residues: 4147.7307 Evaluate side-chains 3278 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3276 time to evaluate : 5.790 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 798 optimal weight: 9.9990 chunk 93 optimal weight: 0.3980 chunk 471 optimal weight: 9.9990 chunk 604 optimal weight: 4.9990 chunk 468 optimal weight: 0.8980 chunk 697 optimal weight: 10.0000 chunk 462 optimal weight: 3.9990 chunk 825 optimal weight: 5.9990 chunk 516 optimal weight: 0.9990 chunk 503 optimal weight: 0.0470 chunk 380 optimal weight: 5.9990 overall best weight: 1.2682 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN g 114 GLN g 203 ASN h 145 ASN ** h 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 30 ASN i 57 GLN ** i 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 172 ASN j 63 ASN j 112 ASN ** j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 55 GLN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 29 GLN m 135 GLN ** m 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 197 GLN ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 28 GLN ** A 32 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 93 HIS ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 226 GLN ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 68 HIS ** F 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 142 HIS G 114 GLN ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 120 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 2 85 GLN ** 2 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 166 GLN ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 8 ASN 6 95 HIS ** 6 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 74 ASN 7 194 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 49 GLN ** J 220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7138 moved from start: 0.7398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 69044 Z= 0.210 Angle : 0.673 14.620 93318 Z= 0.350 Chirality : 0.045 0.290 10539 Planarity : 0.005 0.088 12050 Dihedral : 6.334 84.006 9635 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.88 % Favored : 95.97 % Rotamer: Outliers : 0.04 % Allowed : 1.42 % Favored : 98.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.40 (0.09), residues: 8602 helix: 0.55 (0.09), residues: 3141 sheet: -0.17 (0.12), residues: 1763 loop : -0.95 (0.10), residues: 3698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP G 214 HIS 0.012 0.001 HIS g 200 PHE 0.033 0.002 PHE b 145 TYR 0.042 0.002 TYR 7 76 ARG 0.015 0.001 ARG G 87 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3747 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3744 time to evaluate : 5.765 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 4 ASP cc_start: 0.8066 (p0) cc_final: 0.7746 (p0) REVERT: a 8 THR cc_start: 0.8171 (p) cc_final: 0.7862 (p) REVERT: a 27 ASN cc_start: 0.8258 (m-40) cc_final: 0.7862 (m-40) REVERT: a 31 ILE cc_start: 0.8633 (mm) cc_final: 0.8303 (mm) REVERT: a 63 ILE cc_start: 0.8774 (mt) cc_final: 0.7837 (mt) REVERT: a 70 ILE cc_start: 0.7829 (mp) cc_final: 0.7561 (mp) REVERT: a 91 GLU cc_start: 0.6943 (mm-30) cc_final: 0.6676 (mm-30) REVERT: a 97 TYR cc_start: 0.8365 (t80) cc_final: 0.8115 (t80) REVERT: a 122 ARG cc_start: 0.8084 (mmm-85) cc_final: 0.7200 (ttm-80) REVERT: a 135 VAL cc_start: 0.8489 (m) cc_final: 0.8262 (m) REVERT: a 137 VAL cc_start: 0.9459 (t) cc_final: 0.9243 (p) REVERT: a 171 THR cc_start: 0.8372 (p) cc_final: 0.6544 (p) REVERT: a 205 LEU cc_start: 0.8977 (mm) cc_final: 0.8681 (mm) REVERT: b 1 MET cc_start: 0.4221 (ttt) cc_final: 0.3665 (ttp) REVERT: b 33 THR cc_start: 0.7638 (m) cc_final: 0.7358 (t) REVERT: b 34 SER cc_start: 0.7436 (p) cc_final: 0.7111 (p) REVERT: b 41 ASN cc_start: 0.7384 (p0) cc_final: 0.6372 (p0) REVERT: b 83 ARG cc_start: 0.7983 (ttp80) cc_final: 0.7719 (ttp-110) REVERT: b 96 SER cc_start: 0.8338 (m) cc_final: 0.7962 (t) REVERT: b 109 LEU cc_start: 0.7397 (tp) cc_final: 0.6759 (tp) REVERT: b 114 VAL cc_start: 0.9019 (t) cc_final: 0.8774 (t) REVERT: b 181 ASP cc_start: 0.7180 (p0) cc_final: 0.5816 (p0) REVERT: b 204 PHE cc_start: 0.6479 (m-80) cc_final: 0.6232 (m-10) REVERT: b 218 ASN cc_start: 0.8135 (t0) cc_final: 0.7687 (t0) REVERT: b 246 ARG cc_start: 0.7791 (mmt-90) cc_final: 0.7340 (mmt-90) REVERT: c 25 LEU cc_start: 0.8662 (mt) cc_final: 0.8363 (mt) REVERT: c 76 VAL cc_start: 0.8204 (t) cc_final: 0.7963 (t) REVERT: c 88 ASN cc_start: 0.7626 (m110) cc_final: 0.5709 (m-40) REVERT: c 108 GLU cc_start: 0.6666 (tm-30) cc_final: 0.6334 (tm-30) REVERT: c 109 ILE cc_start: 0.8481 (mt) cc_final: 0.7817 (mm) REVERT: c 149 THR cc_start: 0.7034 (t) cc_final: 0.6785 (t) REVERT: c 201 ASP cc_start: 0.8334 (p0) cc_final: 0.7638 (p0) REVERT: c 225 TYR cc_start: 0.6727 (t80) cc_final: 0.6491 (t80) REVERT: c 234 ILE cc_start: 0.8595 (pt) cc_final: 0.8298 (pt) REVERT: d 22 LEU cc_start: 0.8797 (mm) cc_final: 0.8563 (mm) REVERT: d 35 LYS cc_start: 0.8144 (ptmm) cc_final: 0.7754 (ptmt) REVERT: d 57 ILE cc_start: 0.8569 (mm) cc_final: 0.8167 (tp) REVERT: d 88 ARG cc_start: 0.7976 (mtm-85) cc_final: 0.7720 (mtm-85) REVERT: d 192 LEU cc_start: 0.8427 (tt) cc_final: 0.8155 (tt) REVERT: d 197 LEU cc_start: 0.7585 (mp) cc_final: 0.7236 (mp) REVERT: e 14 PHE cc_start: 0.7030 (m-10) cc_final: 0.6235 (m-10) REVERT: e 18 TYR cc_start: 0.8721 (m-10) cc_final: 0.7882 (m-10) REVERT: e 85 ARG cc_start: 0.8030 (mtm180) cc_final: 0.7744 (mtm180) REVERT: e 105 THR cc_start: 0.8423 (m) cc_final: 0.8189 (m) REVERT: e 143 ASP cc_start: 0.5510 (m-30) cc_final: 0.5131 (m-30) REVERT: e 155 THR cc_start: 0.7246 (p) cc_final: 0.6859 (p) REVERT: f 5 TYR cc_start: 0.6620 (m-80) cc_final: 0.6410 (m-10) REVERT: f 26 GLU cc_start: 0.5949 (pp20) cc_final: 0.5325 (pp20) REVERT: f 58 TYR cc_start: 0.7620 (m-80) cc_final: 0.7325 (m-80) REVERT: f 99 ASN cc_start: 0.7786 (t0) cc_final: 0.7427 (t0) REVERT: f 109 HIS cc_start: 0.7472 (m90) cc_final: 0.7000 (m-70) REVERT: f 122 TYR cc_start: 0.6892 (t80) cc_final: 0.6614 (t80) REVERT: f 134 ILE cc_start: 0.9294 (pt) cc_final: 0.8929 (pt) REVERT: f 160 ILE cc_start: 0.8327 (pt) cc_final: 0.7863 (pt) REVERT: f 172 GLU cc_start: 0.7517 (mm-30) cc_final: 0.6637 (mm-30) REVERT: f 179 ILE cc_start: 0.8722 (mt) cc_final: 0.8164 (mm) REVERT: g 25 LYS cc_start: 0.8229 (pttt) cc_final: 0.7618 (pttm) REVERT: g 55 LEU cc_start: 0.8606 (mm) cc_final: 0.8328 (mm) REVERT: g 63 ILE cc_start: 0.7761 (mt) cc_final: 0.7184 (mt) REVERT: g 65 VAL cc_start: 0.9030 (p) cc_final: 0.8724 (m) REVERT: g 70 ILE cc_start: 0.8994 (mm) cc_final: 0.8533 (mm) REVERT: g 80 ASP cc_start: 0.7586 (t0) cc_final: 0.7374 (t0) REVERT: g 89 ARG cc_start: 0.7676 (mtt180) cc_final: 0.7464 (mtt180) REVERT: g 90 GLU cc_start: 0.6753 (tt0) cc_final: 0.6437 (tt0) REVERT: g 112 LEU cc_start: 0.9111 (mt) cc_final: 0.8715 (mt) REVERT: g 174 LYS cc_start: 0.8386 (tmtt) cc_final: 0.7431 (tmtt) REVERT: g 183 LEU cc_start: 0.9026 (tp) cc_final: 0.8799 (tp) REVERT: h 25 TYR cc_start: 0.7902 (t80) cc_final: 0.7612 (t80) REVERT: h 31 THR cc_start: 0.7907 (m) cc_final: 0.7616 (m) REVERT: h 35 THR cc_start: 0.7335 (p) cc_final: 0.7115 (p) REVERT: h 39 ASP cc_start: 0.6954 (m-30) cc_final: 0.6567 (m-30) REVERT: h 45 ARG cc_start: 0.7891 (ptp90) cc_final: 0.7606 (ptp90) REVERT: h 68 SER cc_start: 0.8502 (m) cc_final: 0.8287 (m) REVERT: h 83 LYS cc_start: 0.9090 (tmmt) cc_final: 0.8740 (tmmt) REVERT: h 153 ASP cc_start: 0.7100 (t70) cc_final: 0.6603 (t70) REVERT: i 65 LEU cc_start: 0.8790 (tp) cc_final: 0.8451 (tp) REVERT: i 68 LEU cc_start: 0.8421 (mp) cc_final: 0.7796 (mp) REVERT: i 71 SER cc_start: 0.8861 (m) cc_final: 0.8551 (p) REVERT: i 82 MET cc_start: 0.6514 (ttm) cc_final: 0.5946 (ttm) REVERT: i 85 GLN cc_start: 0.6451 (tp40) cc_final: 0.6214 (tp40) REVERT: i 124 TYR cc_start: 0.8417 (p90) cc_final: 0.8102 (p90) REVERT: i 125 LEU cc_start: 0.8709 (mt) cc_final: 0.8485 (mt) REVERT: i 139 GLU cc_start: 0.7682 (mm-30) cc_final: 0.7340 (mm-30) REVERT: i 199 LYS cc_start: 0.7598 (ptmt) cc_final: 0.6956 (ptmt) REVERT: j 22 ILE cc_start: 0.9333 (tt) cc_final: 0.9070 (tt) REVERT: j 50 LEU cc_start: 0.8150 (tp) cc_final: 0.7768 (tp) REVERT: j 55 LEU cc_start: 0.8112 (tp) cc_final: 0.7895 (tp) REVERT: j 70 THR cc_start: 0.9590 (p) cc_final: 0.9261 (t) REVERT: j 126 ILE cc_start: 0.9455 (tp) cc_final: 0.9221 (tp) REVERT: j 157 LEU cc_start: 0.8170 (tp) cc_final: 0.7806 (tp) REVERT: j 164 GLU cc_start: 0.7194 (tp30) cc_final: 0.6719 (tp30) REVERT: j 171 LEU cc_start: 0.8586 (mp) cc_final: 0.8236 (mp) REVERT: k 42 THR cc_start: 0.6971 (p) cc_final: 0.6586 (p) REVERT: k 46 PHE cc_start: 0.8562 (p90) cc_final: 0.8053 (p90) REVERT: k 53 THR cc_start: 0.9001 (p) cc_final: 0.7972 (p) REVERT: k 158 LEU cc_start: 0.8979 (mm) cc_final: 0.8575 (mm) REVERT: k 176 PHE cc_start: 0.7743 (p90) cc_final: 0.7042 (p90) REVERT: l 4 LEU cc_start: 0.9070 (pp) cc_final: 0.8254 (pp) REVERT: l 7 ARG cc_start: 0.7843 (mtp180) cc_final: 0.7631 (mtp180) REVERT: l 8 PHE cc_start: 0.8419 (p90) cc_final: 0.8189 (p90) REVERT: l 53 GLN cc_start: 0.7680 (tt0) cc_final: 0.7457 (tm-30) REVERT: l 63 CYS cc_start: 0.7917 (m) cc_final: 0.7712 (m) REVERT: l 68 LEU cc_start: 0.9017 (mt) cc_final: 0.8710 (mt) REVERT: l 74 ILE cc_start: 0.9115 (tp) cc_final: 0.8539 (tp) REVERT: l 75 SER cc_start: 0.8452 (p) cc_final: 0.8248 (p) REVERT: l 110 PRO cc_start: 0.8084 (Cg_exo) cc_final: 0.7602 (Cg_endo) REVERT: l 160 SER cc_start: 0.9653 (m) cc_final: 0.9127 (p) REVERT: l 175 VAL cc_start: 0.7751 (t) cc_final: 0.7530 (t) REVERT: m 12 ILE cc_start: 0.9165 (pt) cc_final: 0.8922 (pt) REVERT: m 55 ASN cc_start: 0.8737 (t0) cc_final: 0.8335 (t0) REVERT: m 81 ASP cc_start: 0.6677 (t0) cc_final: 0.6459 (t0) REVERT: m 84 LEU cc_start: 0.8602 (tp) cc_final: 0.8370 (tp) REVERT: m 94 GLN cc_start: 0.7498 (tt0) cc_final: 0.7223 (tt0) REVERT: m 114 LEU cc_start: 0.8889 (mm) cc_final: 0.7993 (tp) REVERT: m 150 LEU cc_start: 0.8200 (mm) cc_final: 0.7975 (mm) REVERT: m 186 ASP cc_start: 0.7426 (m-30) cc_final: 0.6989 (m-30) REVERT: m 193 GLU cc_start: 0.6130 (tt0) cc_final: 0.5916 (tt0) REVERT: m 197 GLN cc_start: 0.8283 (mt0) cc_final: 0.8044 (mt0) REVERT: n 14 MET cc_start: 0.6127 (ptm) cc_final: 0.5784 (ptm) REVERT: n 15 LYS cc_start: 0.8328 (ttmt) cc_final: 0.7608 (ttpt) REVERT: n 59 ASP cc_start: 0.8220 (m-30) cc_final: 0.7413 (m-30) REVERT: n 60 MET cc_start: 0.7216 (ttp) cc_final: 0.6440 (tmm) REVERT: n 78 ASN cc_start: 0.5753 (p0) cc_final: 0.5407 (p0) REVERT: n 82 ASP cc_start: 0.7283 (p0) cc_final: 0.7029 (p0) REVERT: n 91 TYR cc_start: 0.8387 (m-10) cc_final: 0.8081 (m-80) REVERT: n 110 LEU cc_start: 0.8900 (mt) cc_final: 0.8561 (mt) REVERT: n 139 SER cc_start: 0.9315 (t) cc_final: 0.8807 (p) REVERT: A 99 TYR cc_start: 0.6777 (m-80) cc_final: 0.6203 (m-80) REVERT: A 231 ASN cc_start: 0.6537 (t0) cc_final: 0.6062 (t0) REVERT: A 232 ILE cc_start: 0.8289 (mt) cc_final: 0.8009 (mt) REVERT: B 41 ASN cc_start: 0.7945 (p0) cc_final: 0.6592 (p0) REVERT: B 90 ARG cc_start: 0.6679 (mtm-85) cc_final: 0.6434 (mtm-85) REVERT: B 109 LEU cc_start: 0.7573 (mm) cc_final: 0.6556 (mm) REVERT: B 169 VAL cc_start: 0.7001 (m) cc_final: 0.6613 (m) REVERT: B 208 THR cc_start: 0.6670 (t) cc_final: 0.6164 (t) REVERT: B 224 TYR cc_start: 0.7361 (p90) cc_final: 0.6278 (p90) REVERT: C 15 GLU cc_start: 0.7702 (pm20) cc_final: 0.7328 (pm20) REVERT: C 98 LEU cc_start: 0.8585 (tp) cc_final: 0.8292 (tp) REVERT: D 30 CYS cc_start: 0.6292 (t) cc_final: 0.5757 (t) REVERT: D 62 VAL cc_start: 0.8795 (p) cc_final: 0.8554 (m) REVERT: D 120 GLN cc_start: 0.7727 (mm110) cc_final: 0.6229 (mm-40) REVERT: D 147 GLN cc_start: 0.6868 (tm-30) cc_final: 0.4646 (tm-30) REVERT: D 148 THR cc_start: 0.7594 (t) cc_final: 0.6093 (t) REVERT: D 168 THR cc_start: 0.7821 (p) cc_final: 0.7589 (p) REVERT: D 225 GLU cc_start: 0.7209 (pp20) cc_final: 0.6784 (pp20) REVERT: E 20 LEU cc_start: 0.8512 (mt) cc_final: 0.8007 (mt) REVERT: E 42 VAL cc_start: 0.8679 (p) cc_final: 0.8254 (p) REVERT: E 51 LEU cc_start: 0.7324 (tt) cc_final: 0.7059 (tt) REVERT: E 63 ASP cc_start: 0.8382 (p0) cc_final: 0.8108 (p0) REVERT: E 68 CYS cc_start: 0.6777 (t) cc_final: 0.6314 (p) REVERT: E 85 ARG cc_start: 0.8150 (mmm-85) cc_final: 0.7681 (tpp80) REVERT: E 155 THR cc_start: 0.8714 (p) cc_final: 0.8092 (p) REVERT: E 185 LEU cc_start: 0.8728 (pp) cc_final: 0.8498 (pp) REVERT: E 190 LEU cc_start: 0.7544 (pp) cc_final: 0.7340 (pp) REVERT: E 193 LEU cc_start: 0.8108 (mt) cc_final: 0.7347 (mm) REVERT: E 196 LEU cc_start: 0.8062 (pp) cc_final: 0.7642 (pp) REVERT: E 199 VAL cc_start: 0.8309 (m) cc_final: 0.8083 (m) REVERT: F 64 LYS cc_start: 0.8727 (tmtt) cc_final: 0.7976 (tmtt) REVERT: F 72 SER cc_start: 0.7206 (m) cc_final: 0.6916 (m) REVERT: F 125 ARG cc_start: 0.7437 (ptt-90) cc_final: 0.7233 (ptt-90) REVERT: F 179 ILE cc_start: 0.7952 (mt) cc_final: 0.7652 (mm) REVERT: G 31 THR cc_start: 0.7120 (t) cc_final: 0.6734 (t) REVERT: G 82 ARG cc_start: 0.7355 (ttt-90) cc_final: 0.6543 (tpt-90) REVERT: G 103 ILE cc_start: 0.8867 (tt) cc_final: 0.8645 (tt) REVERT: G 123 ASN cc_start: 0.8092 (p0) cc_final: 0.7790 (p0) REVERT: G 147 LEU cc_start: 0.6937 (tp) cc_final: 0.6586 (tp) REVERT: G 156 TYR cc_start: 0.7089 (m-80) cc_final: 0.6628 (m-80) REVERT: 1 17 ASP cc_start: 0.7610 (m-30) cc_final: 0.7339 (m-30) REVERT: 1 51 ASP cc_start: 0.8490 (m-30) cc_final: 0.7156 (m-30) REVERT: 1 60 GLN cc_start: 0.8369 (tt0) cc_final: 0.8155 (tt0) REVERT: 1 93 LEU cc_start: 0.7553 (mt) cc_final: 0.6859 (mt) REVERT: 1 102 TYR cc_start: 0.8310 (t80) cc_final: 0.7995 (t80) REVERT: 1 159 LEU cc_start: 0.8612 (mt) cc_final: 0.8185 (mt) REVERT: 1 196 LEU cc_start: 0.7887 (tp) cc_final: 0.7503 (tp) REVERT: 2 13 VAL cc_start: 0.9357 (t) cc_final: 0.9110 (t) REVERT: 2 14 ILE cc_start: 0.9129 (tt) cc_final: 0.8831 (tt) REVERT: 2 68 LEU cc_start: 0.9063 (mt) cc_final: 0.8839 (mt) REVERT: 2 70 THR cc_start: 0.8549 (p) cc_final: 0.8328 (t) REVERT: 2 97 TYR cc_start: 0.6301 (m-80) cc_final: 0.5754 (m-10) REVERT: 2 99 ILE cc_start: 0.8730 (mm) cc_final: 0.8513 (mm) REVERT: 2 110 LEU cc_start: 0.8400 (tp) cc_final: 0.8171 (tp) REVERT: 2 125 LEU cc_start: 0.8976 (mt) cc_final: 0.8581 (mt) REVERT: 2 137 VAL cc_start: 0.8670 (m) cc_final: 0.8321 (m) REVERT: 2 169 SER cc_start: 0.8960 (m) cc_final: 0.8538 (t) REVERT: 2 174 ASP cc_start: 0.6270 (t0) cc_final: 0.5781 (t0) REVERT: 2 178 MET cc_start: 0.8530 (mpp) cc_final: 0.8306 (mpp) REVERT: 3 28 LEU cc_start: 0.8734 (tp) cc_final: 0.8308 (tp) REVERT: 3 33 LEU cc_start: 0.8737 (tp) cc_final: 0.8301 (tp) REVERT: 3 60 THR cc_start: 0.8880 (p) cc_final: 0.8275 (t) REVERT: 3 67 ARG cc_start: 0.7551 (ttp-170) cc_final: 0.7245 (ttp-170) REVERT: 3 69 LYS cc_start: 0.9220 (mmtt) cc_final: 0.8892 (tppt) REVERT: 3 84 GLU cc_start: 0.6731 (mp0) cc_final: 0.6217 (mm-30) REVERT: 3 97 ARG cc_start: 0.8107 (mtp85) cc_final: 0.7801 (mtp85) REVERT: 3 111 ILE cc_start: 0.8717 (mm) cc_final: 0.8115 (tp) REVERT: 3 119 PHE cc_start: 0.8578 (t80) cc_final: 0.7920 (t80) REVERT: 3 171 LEU cc_start: 0.8183 (mt) cc_final: 0.7748 (mt) REVERT: 3 200 LYS cc_start: 0.8093 (tmtt) cc_final: 0.7714 (tptt) REVERT: 4 38 LEU cc_start: 0.8199 (mt) cc_final: 0.7687 (mt) REVERT: 4 53 THR cc_start: 0.8794 (p) cc_final: 0.8491 (p) REVERT: 4 60 ILE cc_start: 0.8789 (mm) cc_final: 0.8479 (mm) REVERT: 4 82 SER cc_start: 0.9047 (m) cc_final: 0.8649 (t) REVERT: 4 141 PHE cc_start: 0.8228 (m-80) cc_final: 0.7812 (m-80) REVERT: 4 168 LEU cc_start: 0.8994 (mm) cc_final: 0.8587 (mm) REVERT: 4 175 ASP cc_start: 0.8122 (t70) cc_final: 0.7850 (t0) REVERT: 5 3 THR cc_start: 0.8499 (p) cc_final: 0.8181 (p) REVERT: 5 4 LEU cc_start: 0.9341 (pp) cc_final: 0.9125 (pp) REVERT: 5 25 TRP cc_start: 0.8555 (t-100) cc_final: 0.8072 (t-100) REVERT: 5 190 ASN cc_start: 0.7041 (t0) cc_final: 0.6776 (t0) REVERT: 5 197 PHE cc_start: 0.7402 (t80) cc_final: 0.6825 (t80) REVERT: 5 199 LYS cc_start: 0.8490 (mttm) cc_final: 0.8226 (ttmm) REVERT: 5 200 VAL cc_start: 0.7986 (t) cc_final: 0.7563 (t) REVERT: 6 19 ASP cc_start: 0.7194 (p0) cc_final: 0.6915 (p0) REVERT: 6 64 LEU cc_start: 0.9000 (mt) cc_final: 0.8624 (tt) REVERT: 6 97 LEU cc_start: 0.8918 (mt) cc_final: 0.8663 (mt) REVERT: 6 126 ASP cc_start: 0.7467 (t0) cc_final: 0.6854 (t0) REVERT: 6 187 SER cc_start: 0.8384 (p) cc_final: 0.7994 (p) REVERT: 6 192 THR cc_start: 0.9124 (p) cc_final: 0.8801 (t) REVERT: 6 197 GLN cc_start: 0.8837 (mp10) cc_final: 0.8602 (mp10) REVERT: 6 202 LEU cc_start: 0.8863 (tp) cc_final: 0.8655 (tp) REVERT: 6 210 ASP cc_start: 0.7011 (m-30) cc_final: 0.6708 (t70) REVERT: 7 15 LYS cc_start: 0.8812 (mttt) cc_final: 0.7949 (mtpp) REVERT: 7 36 PHE cc_start: 0.8433 (m-10) cc_final: 0.8039 (m-10) REVERT: 7 61 GLN cc_start: 0.8553 (mt0) cc_final: 0.8193 (mt0) REVERT: 7 70 LEU cc_start: 0.8632 (tp) cc_final: 0.8324 (tt) REVERT: 7 150 MET cc_start: 0.7131 (mmm) cc_final: 0.6764 (mmm) REVERT: 7 226 LYS cc_start: 0.4861 (tttm) cc_final: 0.4498 (tttt) REVERT: H 166 THR cc_start: 0.8216 (p) cc_final: 0.7732 (t) REVERT: H 216 ASP cc_start: 0.7825 (p0) cc_final: 0.7345 (p0) REVERT: H 284 VAL cc_start: 0.7065 (p) cc_final: 0.6734 (p) REVERT: H 290 MET cc_start: 0.5810 (mtm) cc_final: 0.5456 (mtm) REVERT: H 307 PHE cc_start: 0.5836 (t80) cc_final: 0.5453 (t80) REVERT: I 58 LYS cc_start: 0.5950 (mttt) cc_final: 0.4996 (tptm) REVERT: I 115 ASP cc_start: 0.6134 (p0) cc_final: 0.4999 (t70) REVERT: I 204 HIS cc_start: 0.5869 (m90) cc_final: 0.5575 (m90) REVERT: I 231 LEU cc_start: 0.5620 (tp) cc_final: 0.5414 (tp) REVERT: I 267 ILE cc_start: 0.8100 (mt) cc_final: 0.7639 (mt) REVERT: I 281 ILE cc_start: 0.5197 (mt) cc_final: 0.4985 (mt) REVERT: I 303 GLN cc_start: 0.8313 (tt0) cc_final: 0.7486 (pp30) REVERT: I 393 GLN cc_start: 0.6179 (pp30) cc_final: 0.5836 (pp30) REVERT: K 79 LEU cc_start: 0.7864 (tp) cc_final: 0.7531 (tp) REVERT: K 107 THR cc_start: 0.6752 (p) cc_final: 0.6544 (p) REVERT: K 222 LEU cc_start: 0.8055 (mt) cc_final: 0.7764 (tp) REVERT: K 360 MET cc_start: 0.1560 (pmm) cc_final: 0.1288 (pmm) REVERT: K 387 MET cc_start: 0.8010 (ttm) cc_final: 0.7632 (ttm) REVERT: L 78 ARG cc_start: 0.6906 (mtt90) cc_final: 0.6515 (ttm110) REVERT: L 95 ILE cc_start: 0.7914 (mm) cc_final: 0.7592 (mt) REVERT: L 145 ARG cc_start: 0.6846 (ttp80) cc_final: 0.6474 (ttp-170) REVERT: L 238 THR cc_start: 0.8284 (p) cc_final: 0.7759 (m) REVERT: L 310 THR cc_start: 0.6690 (m) cc_final: 0.6450 (m) REVERT: L 357 ARG cc_start: 0.4641 (mtm180) cc_final: 0.4318 (mtm180) REVERT: M 70 LYS cc_start: 0.7524 (pttp) cc_final: 0.7229 (ttpt) REVERT: M 269 LEU cc_start: 0.7325 (tt) cc_final: 0.6804 (tt) REVERT: M 372 ASP cc_start: 0.7468 (p0) cc_final: 0.7116 (p0) REVERT: J 67 GLU cc_start: 0.4708 (tm-30) cc_final: 0.3241 (tp30) REVERT: J 273 LEU cc_start: 0.8534 (mt) cc_final: 0.8273 (mt) outliers start: 3 outliers final: 0 residues processed: 3745 average time/residue: 0.6355 time to fit residues: 3996.9211 Evaluate side-chains 3247 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3247 time to evaluate : 5.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 510 optimal weight: 5.9990 chunk 329 optimal weight: 2.9990 chunk 492 optimal weight: 8.9990 chunk 248 optimal weight: 9.9990 chunk 162 optimal weight: 6.9990 chunk 159 optimal weight: 5.9990 chunk 524 optimal weight: 0.9990 chunk 562 optimal weight: 5.9990 chunk 407 optimal weight: 0.5980 chunk 76 optimal weight: 3.9990 chunk 648 optimal weight: 0.7980 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 83 ASN ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 20 GLN c 96 ASN ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 106 GLN g 114 GLN g 123 ASN g 203 ASN ** h 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 30 ASN i 57 GLN j 112 ASN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 94 HIS B 123 GLN ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 114 GLN ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 2 85 GLN ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 ASN ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 158 ASN 7 74 ASN 7 194 ASN ** H 265 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 413 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 293 GLN K 302 GLN ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 390 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7162 moved from start: 0.7551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 69044 Z= 0.243 Angle : 0.683 13.398 93318 Z= 0.357 Chirality : 0.045 0.273 10539 Planarity : 0.005 0.086 12050 Dihedral : 6.269 82.962 9635 Min Nonbonded Distance : 1.890 Molprobity Statistics. All-atom Clashscore : 16.55 Ramachandran Plot: Outliers : 0.14 % Allowed : 3.92 % Favored : 95.94 % Rotamer: Outliers : 0.05 % Allowed : 0.80 % Favored : 99.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.38 (0.09), residues: 8602 helix: 0.57 (0.09), residues: 3128 sheet: -0.18 (0.12), residues: 1755 loop : -0.92 (0.10), residues: 3719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP l 185 HIS 0.011 0.001 HIS 1 120 PHE 0.030 0.002 PHE n 208 TYR 0.036 0.002 TYR D 20 ARG 0.014 0.001 ARG G 89 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3707 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 3703 time to evaluate : 5.739 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 8 THR cc_start: 0.8133 (p) cc_final: 0.7811 (p) REVERT: a 27 ASN cc_start: 0.8273 (m-40) cc_final: 0.7891 (m-40) REVERT: a 31 ILE cc_start: 0.8613 (mm) cc_final: 0.8268 (mm) REVERT: a 63 ILE cc_start: 0.8742 (mt) cc_final: 0.7803 (mt) REVERT: a 70 ILE cc_start: 0.7835 (mp) cc_final: 0.7592 (mp) REVERT: a 91 GLU cc_start: 0.6953 (mm-30) cc_final: 0.6585 (mm-30) REVERT: a 97 TYR cc_start: 0.8425 (t80) cc_final: 0.8180 (t80) REVERT: a 122 ARG cc_start: 0.8125 (mmm-85) cc_final: 0.7249 (ttm-80) REVERT: a 135 VAL cc_start: 0.8516 (m) cc_final: 0.8260 (m) REVERT: a 137 VAL cc_start: 0.9480 (t) cc_final: 0.9199 (p) REVERT: a 171 THR cc_start: 0.8378 (p) cc_final: 0.6633 (p) REVERT: a 186 ASN cc_start: 0.7719 (t0) cc_final: 0.7271 (t0) REVERT: a 205 LEU cc_start: 0.8926 (mm) cc_final: 0.8609 (mm) REVERT: b 33 THR cc_start: 0.7520 (m) cc_final: 0.7292 (t) REVERT: b 34 SER cc_start: 0.7394 (p) cc_final: 0.7074 (p) REVERT: b 35 LEU cc_start: 0.8837 (pp) cc_final: 0.8617 (pp) REVERT: b 83 ARG cc_start: 0.8089 (ttp80) cc_final: 0.7841 (ttp-110) REVERT: b 96 SER cc_start: 0.8380 (m) cc_final: 0.8032 (t) REVERT: b 109 LEU cc_start: 0.7421 (tp) cc_final: 0.6759 (tp) REVERT: b 157 PHE cc_start: 0.7418 (m-10) cc_final: 0.7091 (m-10) REVERT: b 181 ASP cc_start: 0.7222 (p0) cc_final: 0.6232 (p0) REVERT: b 218 ASN cc_start: 0.7934 (t0) cc_final: 0.7696 (t0) REVERT: b 246 ARG cc_start: 0.7740 (mmt-90) cc_final: 0.7473 (mmm-85) REVERT: c 25 LEU cc_start: 0.8662 (mt) cc_final: 0.8349 (mt) REVERT: c 88 ASN cc_start: 0.7639 (m110) cc_final: 0.6266 (m110) REVERT: c 109 ILE cc_start: 0.8511 (mt) cc_final: 0.7715 (mm) REVERT: c 149 THR cc_start: 0.7069 (t) cc_final: 0.6779 (t) REVERT: c 201 ASP cc_start: 0.8163 (p0) cc_final: 0.7459 (p0) REVERT: c 234 ILE cc_start: 0.8578 (pt) cc_final: 0.8362 (pt) REVERT: d 35 LYS cc_start: 0.8295 (ptmm) cc_final: 0.7869 (ptmt) REVERT: d 57 ILE cc_start: 0.8448 (mm) cc_final: 0.7877 (tp) REVERT: d 197 LEU cc_start: 0.7608 (mp) cc_final: 0.7342 (mp) REVERT: e 6 THR cc_start: 0.7205 (p) cc_final: 0.6967 (p) REVERT: e 14 PHE cc_start: 0.7097 (m-10) cc_final: 0.6728 (m-10) REVERT: e 85 ARG cc_start: 0.7976 (mtm180) cc_final: 0.7754 (mtm180) REVERT: e 106 GLN cc_start: 0.7553 (OUTLIER) cc_final: 0.7279 (tp40) REVERT: e 143 ASP cc_start: 0.5643 (m-30) cc_final: 0.5123 (m-30) REVERT: e 155 THR cc_start: 0.7334 (p) cc_final: 0.6955 (p) REVERT: e 206 GLU cc_start: 0.7712 (mp0) cc_final: 0.7291 (mp0) REVERT: f 26 GLU cc_start: 0.5906 (pp20) cc_final: 0.5297 (pp20) REVERT: f 45 LEU cc_start: 0.7900 (mt) cc_final: 0.7659 (mt) REVERT: f 58 TYR cc_start: 0.7586 (m-80) cc_final: 0.7333 (m-80) REVERT: f 99 ASN cc_start: 0.7725 (t0) cc_final: 0.7448 (t0) REVERT: f 109 HIS cc_start: 0.7552 (m90) cc_final: 0.7043 (m-70) REVERT: f 122 TYR cc_start: 0.7062 (t80) cc_final: 0.6857 (t80) REVERT: f 134 ILE cc_start: 0.9320 (pt) cc_final: 0.8969 (pt) REVERT: f 160 ILE cc_start: 0.8207 (pt) cc_final: 0.7787 (pt) REVERT: f 172 GLU cc_start: 0.7556 (mm-30) cc_final: 0.6634 (mm-30) REVERT: f 179 ILE cc_start: 0.8661 (mt) cc_final: 0.8196 (mm) REVERT: g 5 ASP cc_start: 0.8205 (p0) cc_final: 0.7915 (p0) REVERT: g 25 LYS cc_start: 0.8316 (pttt) cc_final: 0.7808 (pttm) REVERT: g 46 VAL cc_start: 0.8596 (p) cc_final: 0.8287 (p) REVERT: g 54 LEU cc_start: 0.7291 (mm) cc_final: 0.7049 (mm) REVERT: g 55 LEU cc_start: 0.8607 (mm) cc_final: 0.8305 (mm) REVERT: g 56 VAL cc_start: 0.9084 (t) cc_final: 0.8816 (t) REVERT: g 63 ILE cc_start: 0.8079 (mt) cc_final: 0.7478 (mt) REVERT: g 65 VAL cc_start: 0.9078 (p) cc_final: 0.8820 (m) REVERT: g 77 LEU cc_start: 0.8084 (mt) cc_final: 0.7846 (mt) REVERT: g 80 ASP cc_start: 0.7464 (t0) cc_final: 0.7125 (t0) REVERT: g 84 LEU cc_start: 0.8837 (tp) cc_final: 0.8613 (tp) REVERT: g 89 ARG cc_start: 0.7580 (mtt180) cc_final: 0.7369 (mtt180) REVERT: g 90 GLU cc_start: 0.6740 (tt0) cc_final: 0.6510 (tt0) REVERT: g 112 LEU cc_start: 0.9097 (mt) cc_final: 0.8676 (mt) REVERT: g 134 PHE cc_start: 0.7668 (p90) cc_final: 0.7438 (p90) REVERT: g 147 LEU cc_start: 0.7992 (tp) cc_final: 0.7735 (tp) REVERT: g 156 TYR cc_start: 0.7985 (m-80) cc_final: 0.7184 (m-10) REVERT: g 183 LEU cc_start: 0.9010 (tp) cc_final: 0.8745 (tp) REVERT: h 25 TYR cc_start: 0.7922 (t80) cc_final: 0.7642 (t80) REVERT: h 35 THR cc_start: 0.7177 (p) cc_final: 0.6463 (m) REVERT: h 39 ASP cc_start: 0.6903 (m-30) cc_final: 0.6556 (m-30) REVERT: h 52 THR cc_start: 0.8760 (p) cc_final: 0.8230 (t) REVERT: h 83 LYS cc_start: 0.9099 (tmmt) cc_final: 0.8558 (tmmt) REVERT: h 153 ASP cc_start: 0.7103 (t70) cc_final: 0.6673 (t70) REVERT: i 65 LEU cc_start: 0.8803 (tp) cc_final: 0.8474 (tp) REVERT: i 68 LEU cc_start: 0.8433 (mp) cc_final: 0.7845 (mp) REVERT: i 71 SER cc_start: 0.8844 (m) cc_final: 0.8487 (p) REVERT: i 82 MET cc_start: 0.6445 (ttm) cc_final: 0.6206 (ttm) REVERT: i 124 TYR cc_start: 0.8348 (p90) cc_final: 0.8002 (p90) REVERT: i 125 LEU cc_start: 0.8713 (mt) cc_final: 0.8478 (mt) REVERT: i 139 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7249 (mm-30) REVERT: i 157 ASP cc_start: 0.7803 (m-30) cc_final: 0.7461 (m-30) REVERT: i 199 LYS cc_start: 0.7699 (ptmt) cc_final: 0.7088 (pttt) REVERT: j 22 ILE cc_start: 0.9331 (tt) cc_final: 0.9072 (tt) REVERT: j 37 ASN cc_start: 0.7956 (p0) cc_final: 0.7624 (p0) REVERT: j 157 LEU cc_start: 0.8224 (tp) cc_final: 0.7862 (tp) REVERT: k 42 THR cc_start: 0.6932 (p) cc_final: 0.6658 (p) REVERT: k 46 PHE cc_start: 0.8670 (p90) cc_final: 0.8154 (p90) REVERT: k 53 THR cc_start: 0.8987 (p) cc_final: 0.7939 (p) REVERT: k 158 LEU cc_start: 0.8933 (mm) cc_final: 0.8563 (mm) REVERT: l 7 ARG cc_start: 0.7936 (mtp180) cc_final: 0.7692 (mtp180) REVERT: l 8 PHE cc_start: 0.8477 (p90) cc_final: 0.8188 (p90) REVERT: l 52 CYS cc_start: 0.6748 (m) cc_final: 0.6061 (m) REVERT: l 74 ILE cc_start: 0.9099 (tp) cc_final: 0.8510 (tp) REVERT: l 110 PRO cc_start: 0.8262 (Cg_exo) cc_final: 0.7697 (Cg_endo) REVERT: l 160 SER cc_start: 0.9606 (m) cc_final: 0.9198 (p) REVERT: m 12 ILE cc_start: 0.9196 (pt) cc_final: 0.8885 (pt) REVERT: m 55 ASN cc_start: 0.8700 (t0) cc_final: 0.7813 (t0) REVERT: m 91 ARG cc_start: 0.8508 (tpp80) cc_final: 0.8237 (tpp80) REVERT: m 114 LEU cc_start: 0.8884 (mm) cc_final: 0.8001 (tp) REVERT: m 136 CYS cc_start: 0.7270 (p) cc_final: 0.6590 (p) REVERT: m 186 ASP cc_start: 0.7208 (m-30) cc_final: 0.6998 (m-30) REVERT: m 189 THR cc_start: 0.8547 (p) cc_final: 0.8266 (p) REVERT: n 59 ASP cc_start: 0.8198 (m-30) cc_final: 0.7480 (m-30) REVERT: n 60 MET cc_start: 0.7320 (ttp) cc_final: 0.6354 (tmm) REVERT: n 64 GLU cc_start: 0.6539 (tt0) cc_final: 0.6294 (tt0) REVERT: n 66 LEU cc_start: 0.9056 (mm) cc_final: 0.8823 (mm) REVERT: n 78 ASN cc_start: 0.6017 (p0) cc_final: 0.5530 (p0) REVERT: n 82 ASP cc_start: 0.7334 (p0) cc_final: 0.7063 (p0) REVERT: n 91 TYR cc_start: 0.8265 (m-10) cc_final: 0.7998 (m-80) REVERT: n 110 LEU cc_start: 0.8741 (mt) cc_final: 0.8235 (mt) REVERT: n 150 MET cc_start: 0.7700 (mmm) cc_final: 0.7213 (mmm) REVERT: n 187 ARG cc_start: 0.7553 (ttm170) cc_final: 0.6757 (ttm170) REVERT: A 89 LYS cc_start: 0.8320 (mtpt) cc_final: 0.8090 (mtpt) REVERT: A 99 TYR cc_start: 0.6905 (m-80) cc_final: 0.6674 (m-80) REVERT: A 103 MET cc_start: 0.7346 (ttm) cc_final: 0.7100 (ttm) REVERT: A 231 ASN cc_start: 0.6093 (t0) cc_final: 0.5726 (t0) REVERT: B 3 ASP cc_start: 0.7899 (t0) cc_final: 0.7638 (t0) REVERT: B 41 ASN cc_start: 0.8122 (p0) cc_final: 0.6338 (p0) REVERT: B 109 LEU cc_start: 0.7437 (mm) cc_final: 0.6415 (mm) REVERT: B 118 MET cc_start: 0.7433 (mmp) cc_final: 0.7183 (mmp) REVERT: B 143 ASN cc_start: 0.7891 (m-40) cc_final: 0.7601 (m-40) REVERT: B 164 ILE cc_start: 0.7824 (pt) cc_final: 0.7604 (pt) REVERT: B 208 THR cc_start: 0.6693 (t) cc_final: 0.6246 (t) REVERT: B 224 TYR cc_start: 0.7783 (p90) cc_final: 0.6604 (p90) REVERT: C 98 LEU cc_start: 0.8547 (tp) cc_final: 0.8080 (tp) REVERT: C 119 GLN cc_start: 0.8211 (tm-30) cc_final: 0.7781 (tm-30) REVERT: D 30 CYS cc_start: 0.6645 (t) cc_final: 0.6019 (t) REVERT: D 57 ILE cc_start: 0.8662 (pt) cc_final: 0.8207 (pt) REVERT: D 80 SER cc_start: 0.9191 (p) cc_final: 0.8764 (m) REVERT: D 120 GLN cc_start: 0.7508 (mm110) cc_final: 0.6271 (mm-40) REVERT: D 147 GLN cc_start: 0.6921 (tm-30) cc_final: 0.4873 (tm-30) REVERT: D 148 THR cc_start: 0.7527 (t) cc_final: 0.6192 (t) REVERT: D 225 GLU cc_start: 0.6927 (pp20) cc_final: 0.6707 (pp20) REVERT: E 20 LEU cc_start: 0.8445 (mt) cc_final: 0.8047 (mt) REVERT: E 63 ASP cc_start: 0.8431 (p0) cc_final: 0.8118 (p0) REVERT: E 68 CYS cc_start: 0.6970 (t) cc_final: 0.6428 (p) REVERT: E 85 ARG cc_start: 0.8197 (mmm-85) cc_final: 0.7537 (tpp80) REVERT: E 155 THR cc_start: 0.8817 (p) cc_final: 0.8446 (p) REVERT: E 185 LEU cc_start: 0.8808 (pp) cc_final: 0.8596 (pp) REVERT: E 190 LEU cc_start: 0.7557 (pp) cc_final: 0.7234 (pp) REVERT: E 193 LEU cc_start: 0.8044 (mt) cc_final: 0.7462 (mm) REVERT: E 196 LEU cc_start: 0.8102 (pp) cc_final: 0.7720 (pp) REVERT: F 18 LEU cc_start: 0.6931 (tp) cc_final: 0.6679 (tp) REVERT: F 64 LYS cc_start: 0.8474 (tmtt) cc_final: 0.7878 (tmtt) REVERT: F 72 SER cc_start: 0.7224 (m) cc_final: 0.6786 (m) REVERT: F 125 ARG cc_start: 0.7400 (ptt-90) cc_final: 0.7195 (ptt-90) REVERT: F 175 LEU cc_start: 0.6701 (tt) cc_final: 0.6467 (tt) REVERT: F 179 ILE cc_start: 0.7979 (mt) cc_final: 0.7516 (mm) REVERT: G 48 LYS cc_start: 0.6891 (tttt) cc_final: 0.6385 (tttt) REVERT: G 82 ARG cc_start: 0.7220 (ttt-90) cc_final: 0.5390 (tpt-90) REVERT: G 99 TYR cc_start: 0.8045 (m-80) cc_final: 0.7708 (m-80) REVERT: G 202 ASP cc_start: 0.7077 (p0) cc_final: 0.6715 (p0) REVERT: 1 17 ASP cc_start: 0.7600 (m-30) cc_final: 0.7356 (m-30) REVERT: 1 51 ASP cc_start: 0.8539 (m-30) cc_final: 0.7983 (t0) REVERT: 1 140 LYS cc_start: 0.8383 (mmmm) cc_final: 0.7469 (tppp) REVERT: 1 159 LEU cc_start: 0.8653 (mt) cc_final: 0.8344 (mt) REVERT: 1 196 LEU cc_start: 0.7993 (tp) cc_final: 0.7586 (tp) REVERT: 2 14 ILE cc_start: 0.9120 (tt) cc_final: 0.8877 (tt) REVERT: 2 68 LEU cc_start: 0.9118 (mt) cc_final: 0.8911 (mt) REVERT: 2 70 THR cc_start: 0.8630 (p) cc_final: 0.8288 (t) REVERT: 2 97 TYR cc_start: 0.6179 (m-80) cc_final: 0.5942 (m-10) REVERT: 2 99 ILE cc_start: 0.8764 (mm) cc_final: 0.8524 (mm) REVERT: 2 110 LEU cc_start: 0.8700 (tp) cc_final: 0.8330 (tp) REVERT: 2 125 LEU cc_start: 0.8999 (mt) cc_final: 0.8656 (mt) REVERT: 2 166 ASP cc_start: 0.8487 (t0) cc_final: 0.8281 (t0) REVERT: 2 169 SER cc_start: 0.8929 (m) cc_final: 0.8478 (t) REVERT: 2 192 THR cc_start: 0.8385 (m) cc_final: 0.8031 (m) REVERT: 3 28 LEU cc_start: 0.8732 (tp) cc_final: 0.8132 (tp) REVERT: 3 33 LEU cc_start: 0.8648 (tp) cc_final: 0.8318 (tp) REVERT: 3 39 PHE cc_start: 0.8864 (t80) cc_final: 0.8465 (t80) REVERT: 3 60 THR cc_start: 0.8945 (p) cc_final: 0.8250 (t) REVERT: 3 67 ARG cc_start: 0.7692 (ttp-170) cc_final: 0.7333 (ttp-170) REVERT: 3 69 LYS cc_start: 0.9196 (mmtt) cc_final: 0.8898 (tppt) REVERT: 3 84 GLU cc_start: 0.6605 (mp0) cc_final: 0.6161 (mm-30) REVERT: 3 111 ILE cc_start: 0.8787 (mm) cc_final: 0.8130 (tp) REVERT: 3 119 PHE cc_start: 0.8627 (t80) cc_final: 0.7963 (t80) REVERT: 3 130 ASP cc_start: 0.7102 (m-30) cc_final: 0.6804 (m-30) REVERT: 3 200 LYS cc_start: 0.7757 (tmtt) cc_final: 0.7407 (tptt) REVERT: 4 38 LEU cc_start: 0.7953 (mt) cc_final: 0.7726 (mt) REVERT: 4 53 THR cc_start: 0.8865 (p) cc_final: 0.8595 (p) REVERT: 4 60 ILE cc_start: 0.8675 (mm) cc_final: 0.8432 (mm) REVERT: 4 82 SER cc_start: 0.9084 (m) cc_final: 0.8695 (t) REVERT: 4 141 PHE cc_start: 0.8332 (m-80) cc_final: 0.7980 (m-80) REVERT: 4 142 SER cc_start: 0.9385 (p) cc_final: 0.8974 (t) REVERT: 4 168 LEU cc_start: 0.8922 (mm) cc_final: 0.8588 (mm) REVERT: 4 175 ASP cc_start: 0.8138 (t70) cc_final: 0.7817 (t0) REVERT: 5 3 THR cc_start: 0.8441 (p) cc_final: 0.8164 (p) REVERT: 5 141 ASP cc_start: 0.6878 (t0) cc_final: 0.6577 (t0) REVERT: 5 175 VAL cc_start: 0.8234 (m) cc_final: 0.8032 (m) REVERT: 5 197 PHE cc_start: 0.7316 (t80) cc_final: 0.6863 (t80) REVERT: 5 200 VAL cc_start: 0.7836 (t) cc_final: 0.7368 (t) REVERT: 6 15 ILE cc_start: 0.8292 (mm) cc_final: 0.8047 (mm) REVERT: 6 19 ASP cc_start: 0.7266 (p0) cc_final: 0.7058 (p0) REVERT: 6 64 LEU cc_start: 0.8983 (mt) cc_final: 0.8572 (tt) REVERT: 6 93 ILE cc_start: 0.8884 (mt) cc_final: 0.8639 (mt) REVERT: 6 106 TYR cc_start: 0.7400 (m-80) cc_final: 0.7097 (m-80) REVERT: 6 115 ASP cc_start: 0.8262 (p0) cc_final: 0.7377 (p0) REVERT: 6 126 ASP cc_start: 0.7526 (t0) cc_final: 0.7034 (t0) REVERT: 6 187 SER cc_start: 0.8562 (p) cc_final: 0.8157 (p) REVERT: 6 192 THR cc_start: 0.9162 (p) cc_final: 0.8821 (t) REVERT: 6 194 ARG cc_start: 0.7446 (mmm160) cc_final: 0.7113 (mmt180) REVERT: 6 197 GLN cc_start: 0.8925 (mp10) cc_final: 0.8609 (mp10) REVERT: 6 210 ASP cc_start: 0.6980 (m-30) cc_final: 0.6732 (t70) REVERT: 7 15 LYS cc_start: 0.8859 (mttt) cc_final: 0.8479 (mtpp) REVERT: 7 36 PHE cc_start: 0.8582 (m-10) cc_final: 0.8250 (m-10) REVERT: 7 150 MET cc_start: 0.6982 (mmm) cc_final: 0.6741 (mmm) REVERT: 7 175 GLU cc_start: 0.6330 (tm-30) cc_final: 0.6079 (tm-30) REVERT: H 216 ASP cc_start: 0.7876 (p0) cc_final: 0.7427 (p0) REVERT: H 284 VAL cc_start: 0.7102 (p) cc_final: 0.6725 (p) REVERT: H 290 MET cc_start: 0.5625 (mtm) cc_final: 0.5408 (mtm) REVERT: H 307 PHE cc_start: 0.5597 (t80) cc_final: 0.5299 (t80) REVERT: I 58 LYS cc_start: 0.5986 (mttt) cc_final: 0.5069 (tptm) REVERT: I 115 ASP cc_start: 0.5909 (p0) cc_final: 0.4860 (t70) REVERT: I 204 HIS cc_start: 0.5892 (m90) cc_final: 0.5562 (m90) REVERT: I 221 LEU cc_start: 0.6261 (mp) cc_final: 0.5937 (mp) REVERT: I 267 ILE cc_start: 0.8123 (mt) cc_final: 0.7410 (mt) REVERT: I 303 GLN cc_start: 0.8354 (tt0) cc_final: 0.7516 (pp30) REVERT: I 393 GLN cc_start: 0.6166 (pp30) cc_final: 0.5898 (pp30) REVERT: K 69 LYS cc_start: 0.7272 (ptmm) cc_final: 0.6489 (ttpp) REVERT: K 107 THR cc_start: 0.6848 (p) cc_final: 0.6593 (p) REVERT: K 117 SER cc_start: 0.4994 (m) cc_final: 0.4745 (m) REVERT: K 118 TYR cc_start: 0.5461 (m-80) cc_final: 0.2924 (m-80) REVERT: K 222 LEU cc_start: 0.8107 (mt) cc_final: 0.7722 (tp) REVERT: K 290 ARG cc_start: 0.7004 (mpp-170) cc_final: 0.6778 (mpp-170) REVERT: K 360 MET cc_start: 0.1476 (pmm) cc_final: 0.1147 (pmm) REVERT: K 387 MET cc_start: 0.7976 (ttm) cc_final: 0.7609 (ttm) REVERT: L 78 ARG cc_start: 0.6995 (mtt90) cc_final: 0.6483 (ttm170) REVERT: L 145 ARG cc_start: 0.6955 (ttp80) cc_final: 0.6444 (ttp80) REVERT: L 238 THR cc_start: 0.8373 (p) cc_final: 0.7853 (m) REVERT: L 239 ILE cc_start: 0.7719 (pt) cc_final: 0.7479 (pt) REVERT: L 310 THR cc_start: 0.6903 (m) cc_final: 0.6641 (m) REVERT: L 357 ARG cc_start: 0.4556 (mtm180) cc_final: 0.4120 (mtm180) REVERT: M 269 LEU cc_start: 0.7289 (tt) cc_final: 0.7006 (tt) REVERT: M 372 ASP cc_start: 0.7468 (p0) cc_final: 0.6613 (t70) REVERT: J 67 GLU cc_start: 0.4683 (tm-30) cc_final: 0.3338 (tp30) REVERT: J 273 LEU cc_start: 0.8610 (mt) cc_final: 0.8315 (mt) REVERT: J 370 LEU cc_start: 0.7076 (tp) cc_final: 0.6657 (tp) outliers start: 4 outliers final: 2 residues processed: 3705 average time/residue: 0.6523 time to fit residues: 4080.2055 Evaluate side-chains 3208 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3205 time to evaluate : 5.744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 750 optimal weight: 2.9990 chunk 790 optimal weight: 10.0000 chunk 721 optimal weight: 0.5980 chunk 768 optimal weight: 0.9980 chunk 462 optimal weight: 9.9990 chunk 334 optimal weight: 0.0970 chunk 603 optimal weight: 7.9990 chunk 235 optimal weight: 3.9990 chunk 694 optimal weight: 3.9990 chunk 727 optimal weight: 10.0000 chunk 766 optimal weight: 20.0000 overall best weight: 1.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 47 GLN ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 233 GLN g 114 GLN g 203 ASN ** h 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 195 GLN i 160 GLN ** j 71 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 112 ASN ** j 168 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 65 GLN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 29 GLN ** m 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 153 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 197 GLN ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 194 ASN n 213 GLN A 28 GLN ** A 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 68 HIS ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 149 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 114 GLN ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 244 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN ** 3 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 8 ASN ** 6 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 135 GLN 6 155 ASN ** 6 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 74 ASN 7 194 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7160 moved from start: 0.7705 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 69044 Z= 0.236 Angle : 0.692 14.480 93318 Z= 0.360 Chirality : 0.046 0.301 10539 Planarity : 0.005 0.099 12050 Dihedral : 6.215 86.741 9635 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 17.02 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.00 % Favored : 95.87 % Rotamer: Outliers : 0.03 % Allowed : 0.74 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.37 (0.09), residues: 8602 helix: 0.57 (0.09), residues: 3122 sheet: -0.19 (0.12), residues: 1755 loop : -0.89 (0.10), residues: 3725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP C 159 HIS 0.009 0.001 HIS g 200 PHE 0.030 0.002 PHE 3 43 TYR 0.057 0.002 TYR F 23 ARG 0.013 0.001 ARG G 87 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3719 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3717 time to evaluate : 6.068 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 8 THR cc_start: 0.8364 (p) cc_final: 0.8089 (p) REVERT: a 19 VAL cc_start: 0.8634 (t) cc_final: 0.8370 (t) REVERT: a 27 ASN cc_start: 0.8293 (m-40) cc_final: 0.7915 (m-40) REVERT: a 31 ILE cc_start: 0.8549 (mm) cc_final: 0.8247 (mm) REVERT: a 63 ILE cc_start: 0.8919 (mt) cc_final: 0.7982 (mt) REVERT: a 70 ILE cc_start: 0.7886 (mp) cc_final: 0.7628 (mp) REVERT: a 91 GLU cc_start: 0.7002 (mm-30) cc_final: 0.6573 (mm-30) REVERT: a 122 ARG cc_start: 0.8112 (mmm-85) cc_final: 0.7268 (ttm-80) REVERT: a 126 ARG cc_start: 0.8034 (ptt-90) cc_final: 0.7326 (ptt-90) REVERT: a 137 VAL cc_start: 0.9500 (t) cc_final: 0.9261 (p) REVERT: a 171 THR cc_start: 0.8427 (p) cc_final: 0.6592 (p) REVERT: a 186 ASN cc_start: 0.7622 (t0) cc_final: 0.7274 (t0) REVERT: a 205 LEU cc_start: 0.8890 (mm) cc_final: 0.8650 (mm) REVERT: b 33 THR cc_start: 0.7506 (m) cc_final: 0.7270 (t) REVERT: b 34 SER cc_start: 0.7308 (p) cc_final: 0.6928 (p) REVERT: b 96 SER cc_start: 0.8546 (m) cc_final: 0.8168 (t) REVERT: b 109 LEU cc_start: 0.7326 (tp) cc_final: 0.6584 (tp) REVERT: b 114 VAL cc_start: 0.8950 (t) cc_final: 0.8710 (t) REVERT: b 129 PRO cc_start: 0.9179 (Cg_exo) cc_final: 0.8933 (Cg_endo) REVERT: b 157 PHE cc_start: 0.7399 (m-10) cc_final: 0.7155 (m-10) REVERT: b 181 ASP cc_start: 0.7333 (p0) cc_final: 0.6314 (p0) REVERT: b 197 LYS cc_start: 0.8165 (mmmm) cc_final: 0.7816 (mmmm) REVERT: b 214 ILE cc_start: 0.8514 (mp) cc_final: 0.8289 (mp) REVERT: b 246 ARG cc_start: 0.7767 (mmt-90) cc_final: 0.7348 (mmt-90) REVERT: c 25 LEU cc_start: 0.8747 (mt) cc_final: 0.8401 (mt) REVERT: c 88 ASN cc_start: 0.7585 (m110) cc_final: 0.6182 (m110) REVERT: c 108 GLU cc_start: 0.6673 (tm-30) cc_final: 0.6307 (tm-30) REVERT: c 109 ILE cc_start: 0.8429 (mt) cc_final: 0.7788 (mm) REVERT: c 149 THR cc_start: 0.7028 (t) cc_final: 0.6814 (t) REVERT: c 201 ASP cc_start: 0.8455 (p0) cc_final: 0.7737 (p0) REVERT: d 15 ILE cc_start: 0.8641 (mp) cc_final: 0.8382 (mp) REVERT: d 17 GLN cc_start: 0.8007 (mp10) cc_final: 0.7718 (mm-40) REVERT: d 22 LEU cc_start: 0.8879 (mm) cc_final: 0.8534 (mm) REVERT: d 35 LYS cc_start: 0.8273 (ptmm) cc_final: 0.8020 (ptmt) REVERT: d 57 ILE cc_start: 0.8445 (mm) cc_final: 0.8050 (tp) REVERT: d 109 ARG cc_start: 0.7875 (ttm110) cc_final: 0.7228 (ttm-80) REVERT: d 154 TYR cc_start: 0.8960 (p90) cc_final: 0.8691 (p90) REVERT: d 197 LEU cc_start: 0.7869 (mp) cc_final: 0.7491 (mp) REVERT: e 14 PHE cc_start: 0.7151 (m-10) cc_final: 0.6427 (m-10) REVERT: e 18 TYR cc_start: 0.8889 (m-10) cc_final: 0.7934 (m-10) REVERT: e 28 THR cc_start: 0.7347 (m) cc_final: 0.7146 (m) REVERT: e 85 ARG cc_start: 0.8095 (mtm180) cc_final: 0.7679 (mtm180) REVERT: e 143 ASP cc_start: 0.5342 (m-30) cc_final: 0.5115 (m-30) REVERT: e 155 THR cc_start: 0.7321 (p) cc_final: 0.6765 (p) REVERT: e 162 LYS cc_start: 0.8669 (tptm) cc_final: 0.8232 (tptm) REVERT: e 204 LEU cc_start: 0.7934 (tp) cc_final: 0.7372 (tp) REVERT: e 237 GLU cc_start: 0.6788 (pp20) cc_final: 0.6378 (pp20) REVERT: f 23 TYR cc_start: 0.7586 (m-80) cc_final: 0.6674 (m-80) REVERT: f 26 GLU cc_start: 0.5776 (pp20) cc_final: 0.5319 (pp20) REVERT: f 45 LEU cc_start: 0.7888 (mt) cc_final: 0.7622 (mt) REVERT: f 58 TYR cc_start: 0.7572 (m-80) cc_final: 0.7366 (m-80) REVERT: f 99 ASN cc_start: 0.7799 (t0) cc_final: 0.7469 (t0) REVERT: f 109 HIS cc_start: 0.7525 (m90) cc_final: 0.6772 (m-70) REVERT: f 122 TYR cc_start: 0.7035 (t80) cc_final: 0.6799 (t80) REVERT: f 134 ILE cc_start: 0.9308 (pt) cc_final: 0.8977 (pt) REVERT: f 149 SER cc_start: 0.9260 (p) cc_final: 0.9055 (p) REVERT: f 160 ILE cc_start: 0.8163 (pt) cc_final: 0.7764 (pt) REVERT: f 172 GLU cc_start: 0.7500 (mm-30) cc_final: 0.6602 (mm-30) REVERT: f 179 ILE cc_start: 0.8661 (mt) cc_final: 0.8313 (mm) REVERT: g 5 ASP cc_start: 0.8079 (p0) cc_final: 0.7754 (p0) REVERT: g 25 LYS cc_start: 0.8286 (pttt) cc_final: 0.7906 (pttm) REVERT: g 46 VAL cc_start: 0.8529 (p) cc_final: 0.8213 (p) REVERT: g 54 LEU cc_start: 0.7306 (mm) cc_final: 0.7036 (mm) REVERT: g 55 LEU cc_start: 0.8575 (mm) cc_final: 0.8263 (mm) REVERT: g 63 ILE cc_start: 0.7802 (mt) cc_final: 0.7171 (mt) REVERT: g 80 ASP cc_start: 0.7618 (t0) cc_final: 0.7407 (t0) REVERT: g 84 LEU cc_start: 0.8870 (tp) cc_final: 0.8652 (tp) REVERT: g 112 LEU cc_start: 0.9135 (mt) cc_final: 0.8779 (mt) REVERT: g 120 THR cc_start: 0.8880 (p) cc_final: 0.8296 (p) REVERT: g 147 LEU cc_start: 0.7987 (tp) cc_final: 0.7722 (tp) REVERT: g 174 LYS cc_start: 0.8520 (tmtt) cc_final: 0.8286 (tmtt) REVERT: g 178 HIS cc_start: 0.5931 (m170) cc_final: 0.5059 (m170) REVERT: g 183 LEU cc_start: 0.9018 (tp) cc_final: 0.8774 (tp) REVERT: h 25 TYR cc_start: 0.7932 (t80) cc_final: 0.7677 (t80) REVERT: h 39 ASP cc_start: 0.6958 (m-30) cc_final: 0.6684 (m-30) REVERT: h 52 THR cc_start: 0.8833 (p) cc_final: 0.8301 (t) REVERT: h 153 ASP cc_start: 0.7154 (t70) cc_final: 0.6885 (t70) REVERT: i 21 THR cc_start: 0.7544 (p) cc_final: 0.7299 (p) REVERT: i 51 ASP cc_start: 0.7955 (m-30) cc_final: 0.7746 (m-30) REVERT: i 65 LEU cc_start: 0.8727 (tp) cc_final: 0.8417 (tp) REVERT: i 68 LEU cc_start: 0.8419 (mp) cc_final: 0.7828 (mp) REVERT: i 71 SER cc_start: 0.8791 (m) cc_final: 0.8502 (p) REVERT: i 82 MET cc_start: 0.6437 (ttm) cc_final: 0.6179 (ttm) REVERT: i 123 TYR cc_start: 0.7648 (m-10) cc_final: 0.7307 (m-10) REVERT: i 124 TYR cc_start: 0.8388 (p90) cc_final: 0.8029 (p90) REVERT: i 125 LEU cc_start: 0.8698 (mt) cc_final: 0.8496 (mt) REVERT: i 139 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7125 (mm-30) REVERT: i 157 ASP cc_start: 0.7707 (m-30) cc_final: 0.7477 (m-30) REVERT: i 199 LYS cc_start: 0.7587 (ptmt) cc_final: 0.6970 (ptmm) REVERT: j 22 ILE cc_start: 0.9361 (tt) cc_final: 0.9065 (tt) REVERT: j 37 ASN cc_start: 0.7918 (p0) cc_final: 0.7555 (p0) REVERT: j 50 LEU cc_start: 0.8166 (tp) cc_final: 0.7869 (tp) REVERT: j 68 TYR cc_start: 0.8353 (t80) cc_final: 0.8122 (t80) REVERT: j 70 THR cc_start: 0.9620 (p) cc_final: 0.9337 (t) REVERT: j 157 LEU cc_start: 0.8469 (tp) cc_final: 0.7829 (tp) REVERT: k 42 THR cc_start: 0.6775 (p) cc_final: 0.6526 (p) REVERT: k 46 PHE cc_start: 0.8704 (p90) cc_final: 0.8205 (p90) REVERT: k 53 THR cc_start: 0.8933 (p) cc_final: 0.7794 (p) REVERT: k 148 TYR cc_start: 0.9161 (t80) cc_final: 0.8934 (t80) REVERT: k 158 LEU cc_start: 0.8935 (mm) cc_final: 0.8499 (mm) REVERT: l 8 PHE cc_start: 0.8449 (p90) cc_final: 0.8194 (p90) REVERT: l 29 GLN cc_start: 0.7004 (mp-120) cc_final: 0.6788 (mp10) REVERT: l 53 GLN cc_start: 0.7766 (tt0) cc_final: 0.7557 (tm-30) REVERT: l 64 ARG cc_start: 0.7832 (tpp-160) cc_final: 0.7607 (tpp-160) REVERT: l 68 LEU cc_start: 0.9052 (mt) cc_final: 0.8727 (mt) REVERT: l 74 ILE cc_start: 0.9105 (tp) cc_final: 0.8508 (tp) REVERT: l 134 THR cc_start: 0.9160 (t) cc_final: 0.8922 (t) REVERT: l 160 SER cc_start: 0.9638 (m) cc_final: 0.9197 (p) REVERT: m 12 ILE cc_start: 0.9173 (pt) cc_final: 0.8921 (pt) REVERT: m 27 THR cc_start: 0.8713 (p) cc_final: 0.8469 (p) REVERT: m 46 CYS cc_start: 0.8525 (m) cc_final: 0.8104 (m) REVERT: m 55 ASN cc_start: 0.8432 (t0) cc_final: 0.7830 (t0) REVERT: m 91 ARG cc_start: 0.8552 (tpp80) cc_final: 0.8255 (tpp80) REVERT: m 94 GLN cc_start: 0.7330 (tt0) cc_final: 0.7127 (tt0) REVERT: m 114 LEU cc_start: 0.8892 (mm) cc_final: 0.7988 (tp) REVERT: m 186 ASP cc_start: 0.7302 (m-30) cc_final: 0.6930 (m-30) REVERT: m 197 GLN cc_start: 0.8240 (mt0) cc_final: 0.7948 (mt0) REVERT: m 220 LYS cc_start: 0.7507 (tttp) cc_final: 0.7067 (tttp) REVERT: n 14 MET cc_start: 0.5967 (ptm) cc_final: 0.5741 (ptm) REVERT: n 59 ASP cc_start: 0.8216 (m-30) cc_final: 0.7687 (m-30) REVERT: n 78 ASN cc_start: 0.6194 (p0) cc_final: 0.5787 (p0) REVERT: n 82 ASP cc_start: 0.7350 (p0) cc_final: 0.7033 (p0) REVERT: n 91 TYR cc_start: 0.8314 (m-10) cc_final: 0.8024 (m-80) REVERT: n 110 LEU cc_start: 0.8779 (mt) cc_final: 0.8323 (mt) REVERT: n 114 ILE cc_start: 0.8693 (mm) cc_final: 0.8218 (mm) REVERT: n 139 SER cc_start: 0.9275 (t) cc_final: 0.8795 (p) REVERT: n 165 ILE cc_start: 0.9101 (mt) cc_final: 0.8872 (mt) REVERT: n 187 ARG cc_start: 0.7565 (ttm170) cc_final: 0.7188 (ttt90) REVERT: A 128 LEU cc_start: 0.8424 (mt) cc_final: 0.8071 (mt) REVERT: A 231 ASN cc_start: 0.6276 (t0) cc_final: 0.5994 (t0) REVERT: B 3 ASP cc_start: 0.7982 (t0) cc_final: 0.7620 (t0) REVERT: B 41 ASN cc_start: 0.8086 (p0) cc_final: 0.7792 (m-40) REVERT: B 90 ARG cc_start: 0.6922 (mtm-85) cc_final: 0.6659 (mtm180) REVERT: B 109 LEU cc_start: 0.7359 (mm) cc_final: 0.6280 (mm) REVERT: B 118 MET cc_start: 0.7426 (mmp) cc_final: 0.6935 (mmt) REVERT: B 155 SER cc_start: 0.7719 (m) cc_final: 0.6406 (p) REVERT: B 208 THR cc_start: 0.6694 (t) cc_final: 0.6408 (t) REVERT: B 224 TYR cc_start: 0.7514 (p90) cc_final: 0.6740 (p90) REVERT: C 98 LEU cc_start: 0.8518 (tp) cc_final: 0.7838 (tp) REVERT: C 112 ARG cc_start: 0.6250 (ttm110) cc_final: 0.5653 (ttm-80) REVERT: C 119 GLN cc_start: 0.8084 (tm-30) cc_final: 0.7753 (tm-30) REVERT: C 139 TYR cc_start: 0.6956 (t80) cc_final: 0.6386 (t80) REVERT: D 30 CYS cc_start: 0.6460 (t) cc_final: 0.5826 (t) REVERT: D 45 GLU cc_start: 0.8718 (pp20) cc_final: 0.7921 (pp20) REVERT: D 57 ILE cc_start: 0.8660 (pt) cc_final: 0.8444 (pt) REVERT: D 80 SER cc_start: 0.9182 (p) cc_final: 0.8848 (m) REVERT: D 120 GLN cc_start: 0.7309 (mm110) cc_final: 0.6958 (mm-40) REVERT: D 147 GLN cc_start: 0.6887 (tm-30) cc_final: 0.4736 (tm-30) REVERT: D 148 THR cc_start: 0.7646 (t) cc_final: 0.6322 (t) REVERT: D 225 GLU cc_start: 0.7234 (pp20) cc_final: 0.6864 (pp20) REVERT: E 20 LEU cc_start: 0.8395 (mt) cc_final: 0.8075 (mt) REVERT: E 51 LEU cc_start: 0.7369 (tt) cc_final: 0.7135 (tt) REVERT: E 63 ASP cc_start: 0.8363 (p0) cc_final: 0.8059 (p0) REVERT: E 68 CYS cc_start: 0.7054 (t) cc_final: 0.6386 (p) REVERT: E 85 ARG cc_start: 0.8370 (mmm-85) cc_final: 0.7675 (mmm-85) REVERT: E 155 THR cc_start: 0.8752 (p) cc_final: 0.8052 (p) REVERT: E 190 LEU cc_start: 0.7545 (pp) cc_final: 0.7243 (pp) REVERT: E 193 LEU cc_start: 0.7948 (mt) cc_final: 0.7457 (mm) REVERT: E 196 LEU cc_start: 0.8190 (pp) cc_final: 0.7616 (pp) REVERT: E 199 VAL cc_start: 0.8274 (m) cc_final: 0.7706 (t) REVERT: F 72 SER cc_start: 0.7294 (m) cc_final: 0.6906 (m) REVERT: F 120 GLN cc_start: 0.8034 (mp10) cc_final: 0.7561 (mp10) REVERT: G 91 GLU cc_start: 0.6633 (tp30) cc_final: 0.5635 (tp30) REVERT: G 103 ILE cc_start: 0.8890 (tt) cc_final: 0.8658 (tt) REVERT: 1 17 ASP cc_start: 0.7639 (m-30) cc_final: 0.7266 (m-30) REVERT: 1 51 ASP cc_start: 0.8517 (m-30) cc_final: 0.7515 (t0) REVERT: 1 60 GLN cc_start: 0.8342 (tt0) cc_final: 0.8136 (tt0) REVERT: 1 83 LYS cc_start: 0.8646 (ttmm) cc_final: 0.8334 (ttpp) REVERT: 1 93 LEU cc_start: 0.7454 (mt) cc_final: 0.4947 (mt) REVERT: 1 99 VAL cc_start: 0.8883 (t) cc_final: 0.8680 (t) REVERT: 1 140 LYS cc_start: 0.8438 (mmmm) cc_final: 0.7743 (tptm) REVERT: 1 159 LEU cc_start: 0.8642 (mt) cc_final: 0.8335 (mt) REVERT: 1 196 LEU cc_start: 0.7961 (tp) cc_final: 0.7562 (tp) REVERT: 2 52 THR cc_start: 0.8510 (p) cc_final: 0.8287 (p) REVERT: 2 68 LEU cc_start: 0.9040 (mt) cc_final: 0.8499 (mt) REVERT: 2 70 THR cc_start: 0.8636 (p) cc_final: 0.8319 (t) REVERT: 2 97 TYR cc_start: 0.6191 (m-80) cc_final: 0.5676 (m-10) REVERT: 2 99 ILE cc_start: 0.8648 (mm) cc_final: 0.8424 (mm) REVERT: 2 110 LEU cc_start: 0.8648 (tp) cc_final: 0.8337 (tp) REVERT: 2 125 LEU cc_start: 0.9004 (mt) cc_final: 0.8490 (mt) REVERT: 2 169 SER cc_start: 0.8921 (m) cc_final: 0.8515 (t) REVERT: 3 28 LEU cc_start: 0.8720 (tp) cc_final: 0.8135 (tp) REVERT: 3 33 LEU cc_start: 0.8699 (tp) cc_final: 0.8320 (tp) REVERT: 3 39 PHE cc_start: 0.8877 (t80) cc_final: 0.8576 (t80) REVERT: 3 60 THR cc_start: 0.8943 (p) cc_final: 0.8177 (t) REVERT: 3 67 ARG cc_start: 0.7665 (ttp-170) cc_final: 0.7167 (ttp-170) REVERT: 3 69 LYS cc_start: 0.9064 (mmtt) cc_final: 0.8832 (tppt) REVERT: 3 84 GLU cc_start: 0.6745 (mp0) cc_final: 0.6129 (mm-30) REVERT: 3 111 ILE cc_start: 0.8782 (mm) cc_final: 0.8177 (tp) REVERT: 3 119 PHE cc_start: 0.8635 (t80) cc_final: 0.8000 (t80) REVERT: 3 130 ASP cc_start: 0.7188 (m-30) cc_final: 0.6900 (m-30) REVERT: 3 176 ARG cc_start: 0.7199 (mmm-85) cc_final: 0.6938 (mmm160) REVERT: 3 200 LYS cc_start: 0.7883 (tmtt) cc_final: 0.7536 (tptt) REVERT: 4 37 GLN cc_start: 0.8328 (tm-30) cc_final: 0.8059 (tm-30) REVERT: 4 53 THR cc_start: 0.8776 (p) cc_final: 0.8496 (p) REVERT: 4 56 PHE cc_start: 0.7557 (t80) cc_final: 0.7335 (t80) REVERT: 4 82 SER cc_start: 0.8983 (m) cc_final: 0.8694 (t) REVERT: 4 101 ASN cc_start: 0.7707 (m-40) cc_final: 0.7415 (m-40) REVERT: 4 141 PHE cc_start: 0.8320 (m-80) cc_final: 0.8072 (m-80) REVERT: 4 142 SER cc_start: 0.9369 (p) cc_final: 0.8974 (t) REVERT: 4 175 ASP cc_start: 0.8122 (t70) cc_final: 0.7752 (t0) REVERT: 5 3 THR cc_start: 0.8444 (p) cc_final: 0.8143 (p) REVERT: 5 25 TRP cc_start: 0.8740 (t-100) cc_final: 0.8267 (t-100) REVERT: 5 147 ASP cc_start: 0.7442 (p0) cc_final: 0.7203 (p0) REVERT: 5 200 VAL cc_start: 0.7897 (t) cc_final: 0.7630 (t) REVERT: 6 15 ILE cc_start: 0.8272 (mm) cc_final: 0.7951 (mm) REVERT: 6 64 LEU cc_start: 0.8981 (mt) cc_final: 0.8621 (tt) REVERT: 6 110 ILE cc_start: 0.8676 (mm) cc_final: 0.8422 (mm) REVERT: 6 115 ASP cc_start: 0.8195 (p0) cc_final: 0.7399 (p0) REVERT: 6 126 ASP cc_start: 0.7403 (t0) cc_final: 0.6616 (t0) REVERT: 6 130 SER cc_start: 0.8619 (t) cc_final: 0.8271 (p) REVERT: 6 135 GLN cc_start: 0.6774 (pt0) cc_final: 0.6473 (pt0) REVERT: 6 150 LEU cc_start: 0.8297 (mm) cc_final: 0.8056 (mm) REVERT: 6 187 SER cc_start: 0.8598 (p) cc_final: 0.8144 (p) REVERT: 6 192 THR cc_start: 0.9067 (p) cc_final: 0.8731 (t) REVERT: 6 194 ARG cc_start: 0.7268 (mmm160) cc_final: 0.7032 (mmt180) REVERT: 6 202 LEU cc_start: 0.8869 (tp) cc_final: 0.8638 (tp) REVERT: 6 210 ASP cc_start: 0.7066 (m-30) cc_final: 0.6822 (t70) REVERT: 7 36 PHE cc_start: 0.8672 (m-10) cc_final: 0.8288 (m-10) REVERT: 7 120 GLN cc_start: 0.5993 (mm110) cc_final: 0.5785 (mm110) REVERT: 7 150 MET cc_start: 0.7099 (mmm) cc_final: 0.6818 (mmm) REVERT: 7 175 GLU cc_start: 0.6230 (tm-30) cc_final: 0.5988 (tm-30) REVERT: H 216 ASP cc_start: 0.7886 (p0) cc_final: 0.7492 (p0) REVERT: H 284 VAL cc_start: 0.7174 (p) cc_final: 0.6894 (p) REVERT: H 290 MET cc_start: 0.5743 (mtm) cc_final: 0.5279 (mtm) REVERT: H 295 PHE cc_start: 0.4602 (m-80) cc_final: 0.4115 (m-80) REVERT: H 307 PHE cc_start: 0.5635 (t80) cc_final: 0.5178 (t80) REVERT: H 410 LEU cc_start: 0.8387 (mt) cc_final: 0.7767 (mt) REVERT: I 58 LYS cc_start: 0.5983 (mttt) cc_final: 0.5018 (tptm) REVERT: I 99 ILE cc_start: 0.7251 (pt) cc_final: 0.6928 (pt) REVERT: I 115 ASP cc_start: 0.6001 (p0) cc_final: 0.4984 (t70) REVERT: I 193 GLU cc_start: 0.5995 (mp0) cc_final: 0.5583 (mp0) REVERT: I 204 HIS cc_start: 0.5861 (m90) cc_final: 0.5518 (m90) REVERT: I 231 LEU cc_start: 0.5710 (tp) cc_final: 0.5408 (tp) REVERT: I 267 ILE cc_start: 0.7917 (mt) cc_final: 0.7501 (mt) REVERT: I 303 GLN cc_start: 0.8355 (tt0) cc_final: 0.7462 (pp30) REVERT: I 393 GLN cc_start: 0.6263 (pp30) cc_final: 0.5859 (pp30) REVERT: K 107 THR cc_start: 0.6878 (p) cc_final: 0.6656 (p) REVERT: K 118 TYR cc_start: 0.5403 (m-80) cc_final: 0.4048 (m-80) REVERT: K 129 GLU cc_start: 0.5529 (pm20) cc_final: 0.5063 (pm20) REVERT: K 222 LEU cc_start: 0.8146 (mt) cc_final: 0.7744 (tp) REVERT: K 360 MET cc_start: 0.0835 (pmm) cc_final: 0.0514 (pmm) REVERT: K 362 LEU cc_start: 0.5189 (mp) cc_final: 0.4984 (mp) REVERT: K 387 MET cc_start: 0.7950 (ttm) cc_final: 0.7598 (ttm) REVERT: L 78 ARG cc_start: 0.7174 (mtt90) cc_final: 0.6655 (ttm170) REVERT: L 145 ARG cc_start: 0.7018 (ttp80) cc_final: 0.6493 (ttp-170) REVERT: L 238 THR cc_start: 0.8316 (p) cc_final: 0.7906 (m) REVERT: L 239 ILE cc_start: 0.7625 (pt) cc_final: 0.7293 (pt) REVERT: L 310 THR cc_start: 0.7050 (m) cc_final: 0.6675 (m) REVERT: L 317 ASN cc_start: 0.5031 (m-40) cc_final: 0.4783 (m110) REVERT: L 357 ARG cc_start: 0.4643 (mtm180) cc_final: 0.4341 (mtm180) REVERT: M 44 PHE cc_start: 0.6541 (t80) cc_final: 0.6221 (t80) REVERT: M 269 LEU cc_start: 0.7317 (tt) cc_final: 0.6885 (tt) REVERT: M 337 LEU cc_start: 0.6516 (mt) cc_final: 0.6212 (mt) REVERT: M 372 ASP cc_start: 0.7578 (p0) cc_final: 0.6664 (t70) REVERT: J 67 GLU cc_start: 0.4851 (tm-30) cc_final: 0.3470 (tp30) REVERT: J 273 LEU cc_start: 0.8478 (mt) cc_final: 0.8245 (mt) outliers start: 2 outliers final: 0 residues processed: 3718 average time/residue: 0.6356 time to fit residues: 3966.5904 Evaluate side-chains 3208 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3208 time to evaluate : 6.731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 504 optimal weight: 0.8980 chunk 812 optimal weight: 5.9990 chunk 496 optimal weight: 2.9990 chunk 385 optimal weight: 0.8980 chunk 565 optimal weight: 9.9990 chunk 852 optimal weight: 7.9990 chunk 784 optimal weight: 7.9990 chunk 679 optimal weight: 8.9990 chunk 70 optimal weight: 0.0770 chunk 524 optimal weight: 0.9990 chunk 416 optimal weight: 8.9990 overall best weight: 1.1742 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 20 GLN d 233 GLN ** g 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 ASN g 203 ASN g 224 HIS h 195 GLN ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 112 ASN k 65 GLN ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 29 GLN ** m 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 149 HIS n 231 GLN A 27 ASN A 28 GLN ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 30 HIS ** C 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 15 GLN ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 224 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 244 ASN 2 57 GLN ** 2 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 65 GLN ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 191 GLN ** 6 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 135 GLN 6 155 ASN ** 6 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 3 GLN 7 74 ASN 7 194 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 93 ASN ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 71 ASN ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 HIS J 331 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7127 moved from start: 0.7870 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 69044 Z= 0.209 Angle : 0.699 15.905 93318 Z= 0.361 Chirality : 0.046 0.397 10539 Planarity : 0.005 0.091 12050 Dihedral : 6.192 89.909 9635 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 16.38 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.95 % Favored : 95.94 % Rotamer: Outliers : 0.03 % Allowed : 0.34 % Favored : 99.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.35 (0.09), residues: 8602 helix: 0.59 (0.09), residues: 3108 sheet: -0.19 (0.12), residues: 1746 loop : -0.86 (0.10), residues: 3748 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP d 157 HIS 0.009 0.001 HIS g 200 PHE 0.033 0.002 PHE G 208 TYR 0.044 0.002 TYR F 23 ARG 0.013 0.001 ARG G 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17204 Ramachandran restraints generated. 8602 Oldfield, 0 Emsley, 8602 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3739 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 3737 time to evaluate : 5.754 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 8 THR cc_start: 0.8317 (p) cc_final: 0.8082 (p) REVERT: a 27 ASN cc_start: 0.8295 (m-40) cc_final: 0.7935 (m-40) REVERT: a 31 ILE cc_start: 0.8523 (mm) cc_final: 0.8143 (mm) REVERT: a 32 ASN cc_start: 0.7699 (m-40) cc_final: 0.7016 (m-40) REVERT: a 63 ILE cc_start: 0.8927 (mt) cc_final: 0.7806 (mt) REVERT: a 91 GLU cc_start: 0.6886 (mm-30) cc_final: 0.6593 (mm-30) REVERT: a 114 ASN cc_start: 0.7517 (m-40) cc_final: 0.7114 (m-40) REVERT: a 122 ARG cc_start: 0.8219 (mmm-85) cc_final: 0.7383 (ttm-80) REVERT: a 135 VAL cc_start: 0.8606 (m) cc_final: 0.8375 (m) REVERT: a 137 VAL cc_start: 0.9514 (t) cc_final: 0.9129 (p) REVERT: a 162 THR cc_start: 0.7648 (p) cc_final: 0.7248 (p) REVERT: a 171 THR cc_start: 0.8444 (p) cc_final: 0.6135 (p) REVERT: a 177 PHE cc_start: 0.5950 (m-80) cc_final: 0.5735 (m-80) REVERT: a 186 ASN cc_start: 0.7562 (t0) cc_final: 0.7155 (t0) REVERT: a 205 LEU cc_start: 0.8943 (mm) cc_final: 0.8635 (mm) REVERT: b 34 SER cc_start: 0.7043 (p) cc_final: 0.6715 (p) REVERT: b 96 SER cc_start: 0.8428 (m) cc_final: 0.8100 (t) REVERT: b 109 LEU cc_start: 0.7248 (tp) cc_final: 0.6513 (tp) REVERT: b 114 VAL cc_start: 0.8948 (t) cc_final: 0.8723 (t) REVERT: b 129 PRO cc_start: 0.9204 (Cg_exo) cc_final: 0.8912 (Cg_endo) REVERT: b 157 PHE cc_start: 0.7332 (m-10) cc_final: 0.7101 (m-10) REVERT: b 181 ASP cc_start: 0.7220 (p0) cc_final: 0.6427 (p0) REVERT: b 197 LYS cc_start: 0.8037 (mmmm) cc_final: 0.7670 (mmmm) REVERT: b 246 ARG cc_start: 0.7633 (mmt-90) cc_final: 0.7410 (mmm-85) REVERT: c 25 LEU cc_start: 0.8691 (mt) cc_final: 0.8414 (mt) REVERT: c 88 ASN cc_start: 0.7471 (m110) cc_final: 0.5960 (m110) REVERT: c 108 GLU cc_start: 0.6637 (tm-30) cc_final: 0.6351 (tm-30) REVERT: c 109 ILE cc_start: 0.8370 (mt) cc_final: 0.8050 (mp) REVERT: c 149 THR cc_start: 0.7148 (t) cc_final: 0.6854 (t) REVERT: c 201 ASP cc_start: 0.8466 (p0) cc_final: 0.7693 (p0) REVERT: d 15 ILE cc_start: 0.8510 (mp) cc_final: 0.8237 (mp) REVERT: d 17 GLN cc_start: 0.8134 (mp10) cc_final: 0.7863 (mm-40) REVERT: d 35 LYS cc_start: 0.8351 (ptmm) cc_final: 0.8056 (ptmt) REVERT: d 57 ILE cc_start: 0.8459 (mm) cc_final: 0.8007 (tp) REVERT: d 132 LEU cc_start: 0.7494 (mt) cc_final: 0.7285 (mt) REVERT: d 154 TYR cc_start: 0.8939 (p90) cc_final: 0.8620 (p90) REVERT: d 192 LEU cc_start: 0.8332 (tt) cc_final: 0.8082 (tt) REVERT: d 197 LEU cc_start: 0.7818 (mp) cc_final: 0.7565 (mp) REVERT: e 85 ARG cc_start: 0.8084 (mtm180) cc_final: 0.7754 (mtm180) REVERT: e 128 ARG cc_start: 0.8094 (pmt-80) cc_final: 0.7584 (ppt170) REVERT: e 143 ASP cc_start: 0.5325 (m-30) cc_final: 0.4879 (m-30) REVERT: e 155 THR cc_start: 0.7292 (p) cc_final: 0.6844 (p) REVERT: e 162 LYS cc_start: 0.8661 (tptm) cc_final: 0.8403 (tptm) REVERT: e 200 MET cc_start: 0.5309 (ptt) cc_final: 0.4806 (ptt) REVERT: e 237 GLU cc_start: 0.6805 (pp20) cc_final: 0.5081 (pp20) REVERT: f 23 TYR cc_start: 0.7522 (m-80) cc_final: 0.6783 (m-80) REVERT: f 26 GLU cc_start: 0.5608 (pp20) cc_final: 0.5015 (pp20) REVERT: f 99 ASN cc_start: 0.7744 (t0) cc_final: 0.7526 (t0) REVERT: f 109 HIS cc_start: 0.7539 (m90) cc_final: 0.6648 (m-70) REVERT: f 134 ILE cc_start: 0.9317 (pt) cc_final: 0.8941 (pt) REVERT: f 160 ILE cc_start: 0.8099 (pt) cc_final: 0.7677 (pt) REVERT: f 172 GLU cc_start: 0.7608 (mm-30) cc_final: 0.6747 (mm-30) REVERT: f 179 ILE cc_start: 0.8599 (mt) cc_final: 0.8161 (mm) REVERT: g 5 ASP cc_start: 0.8078 (p0) cc_final: 0.7843 (p0) REVERT: g 25 LYS cc_start: 0.8266 (pttt) cc_final: 0.7831 (pttt) REVERT: g 32 THR cc_start: 0.7122 (m) cc_final: 0.6725 (m) REVERT: g 46 VAL cc_start: 0.8581 (p) cc_final: 0.8162 (p) REVERT: g 54 LEU cc_start: 0.7161 (mm) cc_final: 0.6948 (mm) REVERT: g 55 LEU cc_start: 0.8351 (mm) cc_final: 0.8061 (mm) REVERT: g 56 VAL cc_start: 0.8965 (m) cc_final: 0.8689 (t) REVERT: g 63 ILE cc_start: 0.7705 (mt) cc_final: 0.6999 (mt) REVERT: g 80 ASP cc_start: 0.7581 (t0) cc_final: 0.7348 (t0) REVERT: g 97 LYS cc_start: 0.9175 (tppt) cc_final: 0.8890 (tppt) REVERT: g 112 LEU cc_start: 0.9057 (mt) cc_final: 0.8659 (mt) REVERT: g 119 HIS cc_start: 0.7664 (m170) cc_final: 0.7381 (m170) REVERT: g 147 LEU cc_start: 0.8004 (tp) cc_final: 0.7748 (tp) REVERT: g 174 LYS cc_start: 0.8573 (tmtt) cc_final: 0.7606 (tmtt) REVERT: g 178 HIS cc_start: 0.5776 (m170) cc_final: 0.4500 (m170) REVERT: g 183 LEU cc_start: 0.9028 (tp) cc_final: 0.8731 (tp) REVERT: g 197 TYR cc_start: 0.7256 (m-10) cc_final: 0.7053 (m-10) REVERT: g 232 LEU cc_start: 0.6585 (tt) cc_final: 0.6316 (tt) REVERT: g 236 ILE cc_start: 0.9002 (pt) cc_final: 0.8444 (tp) REVERT: h 25 TYR cc_start: 0.7921 (t80) cc_final: 0.7623 (t80) REVERT: h 39 ASP cc_start: 0.6945 (m-30) cc_final: 0.6707 (m-30) REVERT: h 52 THR cc_start: 0.8811 (p) cc_final: 0.8200 (t) REVERT: h 90 LYS cc_start: 0.7806 (pttt) cc_final: 0.7587 (pttt) REVERT: h 140 LYS cc_start: 0.7865 (mtpt) cc_final: 0.7354 (mtpt) REVERT: h 157 HIS cc_start: 0.8100 (m-70) cc_final: 0.7565 (m-70) REVERT: h 195 GLN cc_start: 0.7979 (OUTLIER) cc_final: 0.7760 (pp30) REVERT: i 56 THR cc_start: 0.9209 (p) cc_final: 0.8904 (p) REVERT: i 65 LEU cc_start: 0.8735 (tp) cc_final: 0.8448 (tp) REVERT: i 68 LEU cc_start: 0.8371 (mp) cc_final: 0.7814 (mp) REVERT: i 71 SER cc_start: 0.8837 (m) cc_final: 0.8554 (p) REVERT: i 123 TYR cc_start: 0.7664 (m-10) cc_final: 0.7341 (m-10) REVERT: i 124 TYR cc_start: 0.8301 (p90) cc_final: 0.7952 (p90) REVERT: i 139 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7218 (mm-30) REVERT: j 22 ILE cc_start: 0.9341 (tt) cc_final: 0.9084 (tt) REVERT: j 50 LEU cc_start: 0.8073 (tp) cc_final: 0.7871 (tp) REVERT: j 68 TYR cc_start: 0.8366 (t80) cc_final: 0.8132 (t80) REVERT: j 70 THR cc_start: 0.9675 (p) cc_final: 0.9308 (t) REVERT: j 85 THR cc_start: 0.8057 (p) cc_final: 0.7801 (p) REVERT: j 157 LEU cc_start: 0.8154 (tp) cc_final: 0.7886 (tp) REVERT: j 161 ASP cc_start: 0.5929 (t70) cc_final: 0.5642 (t70) REVERT: k 42 THR cc_start: 0.7015 (p) cc_final: 0.6578 (p) REVERT: k 46 PHE cc_start: 0.8683 (p90) cc_final: 0.8118 (p90) REVERT: k 53 THR cc_start: 0.8891 (p) cc_final: 0.7844 (p) REVERT: k 107 TYR cc_start: 0.8324 (t80) cc_final: 0.8104 (t80) REVERT: k 158 LEU cc_start: 0.8981 (mm) cc_final: 0.8647 (mm) REVERT: l 8 PHE cc_start: 0.8488 (p90) cc_final: 0.7895 (p90) REVERT: l 53 GLN cc_start: 0.7725 (tt0) cc_final: 0.7470 (tm-30) REVERT: l 68 LEU cc_start: 0.9020 (mt) cc_final: 0.8784 (mt) REVERT: l 74 ILE cc_start: 0.9055 (tp) cc_final: 0.8472 (tp) REVERT: l 104 TYR cc_start: 0.7019 (t80) cc_final: 0.6762 (t80) REVERT: l 110 PRO cc_start: 0.8318 (Cg_exo) cc_final: 0.7972 (Cg_endo) REVERT: l 134 THR cc_start: 0.9198 (t) cc_final: 0.8974 (t) REVERT: l 160 SER cc_start: 0.9593 (m) cc_final: 0.9358 (p) REVERT: m 12 ILE cc_start: 0.9166 (pt) cc_final: 0.8864 (pt) REVERT: m 27 THR cc_start: 0.8699 (p) cc_final: 0.8436 (p) REVERT: m 46 CYS cc_start: 0.8457 (m) cc_final: 0.8146 (m) REVERT: m 55 ASN cc_start: 0.8365 (t0) cc_final: 0.7654 (t0) REVERT: m 91 ARG cc_start: 0.8459 (tpp80) cc_final: 0.8184 (tpp80) REVERT: m 114 LEU cc_start: 0.8841 (mm) cc_final: 0.7985 (tp) REVERT: m 117 ASP cc_start: 0.7054 (m-30) cc_final: 0.6802 (m-30) REVERT: m 150 LEU cc_start: 0.7955 (mm) cc_final: 0.7716 (mm) REVERT: m 186 ASP cc_start: 0.7203 (m-30) cc_final: 0.6970 (m-30) REVERT: m 197 GLN cc_start: 0.8173 (mt0) cc_final: 0.7806 (mt0) REVERT: m 220 LYS cc_start: 0.7409 (tttp) cc_final: 0.7078 (tttp) REVERT: n 15 LYS cc_start: 0.8300 (ttmt) cc_final: 0.7746 (ttmm) REVERT: n 27 LEU cc_start: 0.8944 (tp) cc_final: 0.8666 (tp) REVERT: n 59 ASP cc_start: 0.8151 (m-30) cc_final: 0.7496 (m-30) REVERT: n 78 ASN cc_start: 0.6114 (p0) cc_final: 0.5911 (p0) REVERT: n 82 ASP cc_start: 0.7366 (p0) cc_final: 0.7057 (p0) REVERT: n 91 TYR cc_start: 0.8323 (m-10) cc_final: 0.7980 (m-80) REVERT: n 110 LEU cc_start: 0.8828 (mt) cc_final: 0.8277 (mt) REVERT: n 114 ILE cc_start: 0.8560 (mm) cc_final: 0.7951 (mm) REVERT: n 161 ARG cc_start: 0.6754 (ptp90) cc_final: 0.6477 (mtm-85) REVERT: n 165 ILE cc_start: 0.9107 (mt) cc_final: 0.8885 (mt) REVERT: n 187 ARG cc_start: 0.7618 (ttm170) cc_final: 0.7199 (ttt90) REVERT: A 128 LEU cc_start: 0.8401 (mt) cc_final: 0.8077 (mt) REVERT: A 195 GLU cc_start: 0.8310 (mp0) cc_final: 0.7840 (mm-30) REVERT: A 233 GLU cc_start: 0.6772 (mp0) cc_final: 0.5937 (mm-30) REVERT: B 3 ASP cc_start: 0.8035 (t0) cc_final: 0.7525 (t0) REVERT: B 41 ASN cc_start: 0.8130 (p0) cc_final: 0.7656 (m-40) REVERT: B 109 LEU cc_start: 0.7256 (mm) cc_final: 0.6227 (mm) REVERT: B 118 MET cc_start: 0.7237 (mmp) cc_final: 0.6649 (mmt) REVERT: B 130 PHE cc_start: 0.7240 (m-80) cc_final: 0.6858 (m-80) REVERT: B 155 SER cc_start: 0.7863 (m) cc_final: 0.6360 (p) REVERT: B 208 THR cc_start: 0.6731 (t) cc_final: 0.6341 (t) REVERT: C 33 THR cc_start: 0.6892 (p) cc_final: 0.6530 (p) REVERT: C 98 LEU cc_start: 0.8486 (tp) cc_final: 0.8002 (tp) REVERT: C 139 TYR cc_start: 0.6916 (t80) cc_final: 0.6499 (t80) REVERT: D 30 CYS cc_start: 0.6415 (t) cc_final: 0.6024 (t) REVERT: D 57 ILE cc_start: 0.8681 (pt) cc_final: 0.8366 (pt) REVERT: D 80 SER cc_start: 0.9205 (p) cc_final: 0.8849 (m) REVERT: D 120 GLN cc_start: 0.7386 (mm110) cc_final: 0.6027 (mm-40) REVERT: D 147 GLN cc_start: 0.6896 (tm-30) cc_final: 0.4817 (tm-30) REVERT: D 148 THR cc_start: 0.7633 (t) cc_final: 0.6287 (t) REVERT: D 225 GLU cc_start: 0.7162 (pp20) cc_final: 0.6820 (pp20) REVERT: E 20 LEU cc_start: 0.8475 (mt) cc_final: 0.8058 (mt) REVERT: E 45 ARG cc_start: 0.8020 (ptp-110) cc_final: 0.7752 (ptp-110) REVERT: E 63 ASP cc_start: 0.8364 (p0) cc_final: 0.8023 (p0) REVERT: E 68 CYS cc_start: 0.7049 (t) cc_final: 0.6716 (p) REVERT: E 85 ARG cc_start: 0.8326 (mmm-85) cc_final: 0.7710 (mmm-85) REVERT: E 155 THR cc_start: 0.8831 (p) cc_final: 0.8338 (p) REVERT: E 177 ASN cc_start: 0.6107 (p0) cc_final: 0.5676 (p0) REVERT: E 193 LEU cc_start: 0.7886 (mt) cc_final: 0.7417 (mm) REVERT: E 196 LEU cc_start: 0.8244 (pp) cc_final: 0.7790 (pp) REVERT: E 199 VAL cc_start: 0.8253 (m) cc_final: 0.7662 (t) REVERT: E 235 LEU cc_start: 0.7125 (tp) cc_final: 0.6774 (tp) REVERT: F 22 GLU cc_start: 0.7166 (pm20) cc_final: 0.6739 (pm20) REVERT: F 72 SER cc_start: 0.7281 (m) cc_final: 0.6877 (m) REVERT: F 120 GLN cc_start: 0.7888 (mp10) cc_final: 0.7549 (mp10) REVERT: G 80 ASP cc_start: 0.6638 (t70) cc_final: 0.6354 (t70) REVERT: G 82 ARG cc_start: 0.7442 (ttt-90) cc_final: 0.6102 (ttt-90) REVERT: G 91 GLU cc_start: 0.6074 (tp30) cc_final: 0.4725 (tp30) REVERT: G 147 LEU cc_start: 0.6831 (tp) cc_final: 0.6618 (tp) REVERT: G 217 LEU cc_start: 0.7128 (pt) cc_final: 0.6917 (pp) REVERT: 1 17 ASP cc_start: 0.7522 (m-30) cc_final: 0.7194 (m-30) REVERT: 1 51 ASP cc_start: 0.8495 (m-30) cc_final: 0.7532 (t0) REVERT: 1 83 LYS cc_start: 0.8859 (ttmm) cc_final: 0.8371 (ttpp) REVERT: 1 93 LEU cc_start: 0.7372 (mt) cc_final: 0.4916 (mt) REVERT: 1 140 LYS cc_start: 0.8078 (mmmm) cc_final: 0.7588 (tptm) REVERT: 1 159 LEU cc_start: 0.8711 (mt) cc_final: 0.8302 (mt) REVERT: 1 174 ARG cc_start: 0.7697 (mtt-85) cc_final: 0.7255 (mtt-85) REVERT: 1 196 LEU cc_start: 0.7842 (tp) cc_final: 0.7456 (tp) REVERT: 2 13 VAL cc_start: 0.9291 (t) cc_final: 0.8996 (t) REVERT: 2 52 THR cc_start: 0.8488 (p) cc_final: 0.8276 (p) REVERT: 2 68 LEU cc_start: 0.9082 (mt) cc_final: 0.8636 (mt) REVERT: 2 97 TYR cc_start: 0.6130 (m-80) cc_final: 0.5704 (m-10) REVERT: 2 110 LEU cc_start: 0.8647 (tp) cc_final: 0.8380 (tp) REVERT: 2 125 LEU cc_start: 0.9006 (mt) cc_final: 0.8497 (mt) REVERT: 2 141 HIS cc_start: 0.6961 (m-70) cc_final: 0.6658 (m-70) REVERT: 2 150 GLU cc_start: 0.5735 (pt0) cc_final: 0.5381 (pt0) REVERT: 2 166 ASP cc_start: 0.8712 (t0) cc_final: 0.8438 (t0) REVERT: 2 169 SER cc_start: 0.9019 (m) cc_final: 0.8570 (t) REVERT: 3 28 LEU cc_start: 0.8737 (tp) cc_final: 0.8063 (tp) REVERT: 3 33 LEU cc_start: 0.8684 (tp) cc_final: 0.8318 (tp) REVERT: 3 39 PHE cc_start: 0.8880 (t80) cc_final: 0.8618 (t80) REVERT: 3 60 THR cc_start: 0.8851 (p) cc_final: 0.8144 (t) REVERT: 3 67 ARG cc_start: 0.7563 (ttp-170) cc_final: 0.7296 (ttp-170) REVERT: 3 69 LYS cc_start: 0.9136 (mmtt) cc_final: 0.8894 (tppt) REVERT: 3 111 ILE cc_start: 0.8765 (mm) cc_final: 0.8209 (tp) REVERT: 3 130 ASP cc_start: 0.7331 (m-30) cc_final: 0.6973 (m-30) REVERT: 3 189 ILE cc_start: 0.8927 (mm) cc_final: 0.8650 (mm) REVERT: 3 200 LYS cc_start: 0.7768 (tmtt) cc_final: 0.7345 (tptt) REVERT: 4 37 GLN cc_start: 0.8353 (tm-30) cc_final: 0.8097 (tm-30) REVERT: 4 53 THR cc_start: 0.8704 (p) cc_final: 0.8416 (p) REVERT: 4 56 PHE cc_start: 0.7592 (t80) cc_final: 0.7375 (t80) REVERT: 4 60 ILE cc_start: 0.8657 (mm) cc_final: 0.8396 (mm) REVERT: 4 82 SER cc_start: 0.8954 (m) cc_final: 0.8657 (t) REVERT: 4 142 SER cc_start: 0.9370 (p) cc_final: 0.8951 (t) REVERT: 5 3 THR cc_start: 0.8449 (p) cc_final: 0.8139 (p) REVERT: 5 25 TRP cc_start: 0.8694 (t-100) cc_final: 0.8193 (t-100) REVERT: 5 197 PHE cc_start: 0.7566 (t80) cc_final: 0.7105 (t80) REVERT: 6 15 ILE cc_start: 0.8192 (mm) cc_final: 0.7883 (mm) REVERT: 6 64 LEU cc_start: 0.8925 (mt) cc_final: 0.8550 (tt) REVERT: 6 93 ILE cc_start: 0.8815 (mt) cc_final: 0.8572 (mt) REVERT: 6 115 ASP cc_start: 0.8149 (p0) cc_final: 0.7380 (p0) REVERT: 6 126 ASP cc_start: 0.7431 (t0) cc_final: 0.6793 (t0) REVERT: 6 130 SER cc_start: 0.8614 (t) cc_final: 0.8305 (p) REVERT: 6 146 ILE cc_start: 0.7946 (mt) cc_final: 0.7722 (mt) REVERT: 6 150 LEU cc_start: 0.8167 (mm) cc_final: 0.7966 (mm) REVERT: 6 187 SER cc_start: 0.8521 (p) cc_final: 0.8130 (p) REVERT: 6 192 THR cc_start: 0.9069 (p) cc_final: 0.8785 (t) REVERT: 6 197 GLN cc_start: 0.8989 (mp10) cc_final: 0.8752 (mp10) REVERT: 6 202 LEU cc_start: 0.8949 (tp) cc_final: 0.8684 (tp) REVERT: 7 21 ILE cc_start: 0.9274 (tp) cc_final: 0.9018 (tp) REVERT: 7 150 MET cc_start: 0.7131 (mmm) cc_final: 0.6836 (mmm) REVERT: H 216 ASP cc_start: 0.7956 (p0) cc_final: 0.7536 (p0) REVERT: H 290 MET cc_start: 0.5753 (mtm) cc_final: 0.5206 (mtm) REVERT: H 295 PHE cc_start: 0.4650 (m-80) cc_final: 0.4095 (m-80) REVERT: H 307 PHE cc_start: 0.5518 (t80) cc_final: 0.5127 (t80) REVERT: I 58 LYS cc_start: 0.6081 (mttt) cc_final: 0.5082 (tptm) REVERT: I 99 ILE cc_start: 0.6920 (pt) cc_final: 0.6535 (pt) REVERT: I 115 ASP cc_start: 0.6059 (p0) cc_final: 0.4978 (t70) REVERT: I 204 HIS cc_start: 0.5830 (m90) cc_final: 0.5515 (m90) REVERT: I 231 LEU cc_start: 0.5692 (tp) cc_final: 0.5371 (tp) REVERT: I 267 ILE cc_start: 0.8059 (mt) cc_final: 0.7441 (mt) REVERT: I 303 GLN cc_start: 0.8351 (tt0) cc_final: 0.7405 (pp30) REVERT: I 393 GLN cc_start: 0.6281 (pp30) cc_final: 0.5914 (pp30) REVERT: K 69 LYS cc_start: 0.7393 (ptmm) cc_final: 0.6890 (ttpp) REVERT: K 118 TYR cc_start: 0.5741 (m-80) cc_final: 0.5145 (m-80) REVERT: K 129 GLU cc_start: 0.5585 (pm20) cc_final: 0.5001 (pm20) REVERT: K 222 LEU cc_start: 0.8042 (mt) cc_final: 0.7690 (tp) REVERT: K 362 LEU cc_start: 0.5106 (mp) cc_final: 0.4752 (mp) REVERT: K 387 MET cc_start: 0.8067 (ttm) cc_final: 0.7802 (ttm) REVERT: L 78 ARG cc_start: 0.7013 (mtt90) cc_final: 0.6023 (ttm110) REVERT: L 145 ARG cc_start: 0.6805 (ttp80) cc_final: 0.6410 (ttp80) REVERT: L 238 THR cc_start: 0.8353 (p) cc_final: 0.7877 (m) REVERT: L 310 THR cc_start: 0.6871 (m) cc_final: 0.6630 (m) REVERT: L 317 ASN cc_start: 0.4966 (m-40) cc_final: 0.4574 (m110) REVERT: L 357 ARG cc_start: 0.4701 (mtm180) cc_final: 0.4465 (mtm180) REVERT: M 44 PHE cc_start: 0.6490 (t80) cc_final: 0.6104 (t80) REVERT: M 269 LEU cc_start: 0.7215 (tt) cc_final: 0.6899 (tt) REVERT: M 372 ASP cc_start: 0.7250 (p0) cc_final: 0.6544 (t70) REVERT: J 25 GLN cc_start: 0.5779 (tp40) cc_final: 0.5329 (tp40) REVERT: J 273 LEU cc_start: 0.8453 (mt) cc_final: 0.8215 (mt) REVERT: J 381 ASP cc_start: 0.5538 (m-30) cc_final: 0.5059 (m-30) outliers start: 2 outliers final: 0 residues processed: 3738 average time/residue: 0.6487 time to fit residues: 4091.9346 Evaluate side-chains 3220 residues out of total 7336 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 3219 time to evaluate : 5.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 856 random chunks: chunk 539 optimal weight: 5.9990 chunk 723 optimal weight: 9.9990 chunk 208 optimal weight: 6.9990 chunk 626 optimal weight: 0.0060 chunk 100 optimal weight: 8.9990 chunk 188 optimal weight: 0.6980 chunk 680 optimal weight: 8.9990 chunk 284 optimal weight: 3.9990 chunk 698 optimal weight: 0.4980 chunk 86 optimal weight: 10.0000 chunk 125 optimal weight: 1.9990 overall best weight: 1.4400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 20 GLN ** d 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 233 GLN ** g 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 203 ASN g 224 HIS ** h 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 112 ASN ** k 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 28 GLN ** A 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 30 HIS ** C 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 176 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 68 HIS ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 114 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 60 GLN 2 57 GLN ** 2 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 63 ASN ** 3 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 63 ASN 4 65 GLN ** 4 133 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 191 GLN ** 6 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 135 GLN 6 155 ASN 6 158 ASN 7 74 ASN 7 194 ASN ** I 393 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 310 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 204 HIS J 331 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3651 r_free = 0.3651 target = 0.134767 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3178 r_free = 0.3178 target = 0.101021 restraints weight = 154649.583| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.104281 restraints weight = 87375.798| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3268 r_free = 0.3268 target = 0.106516 restraints weight = 56555.376| |-----------------------------------------------------------------------------| r_work (final): 0.3234 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.7986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 69044 Z= 0.222 Angle : 0.701 16.077 93318 Z= 0.364 Chirality : 0.046 0.315 10539 Planarity : 0.005 0.119 12050 Dihedral : 6.131 86.889 9635 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 16.68 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.20 % Favored : 95.70 % Rotamer: Outliers : 0.01 % Allowed : 0.35 % Favored : 99.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -0.35 (0.09), residues: 8602 helix: 0.59 (0.09), residues: 3119 sheet: -0.19 (0.12), residues: 1739 loop : -0.87 (0.10), residues: 3744 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP d 157 HIS 0.011 0.001 HIS 6 195 PHE 0.053 0.002 PHE I 75 TYR 0.040 0.002 TYR n 30 ARG 0.012 0.001 ARG f 88 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48588.63 seconds wall clock time: 833 minutes 33.35 seconds (50013.35 seconds total)